id int64 50 3.26M | page_image_path stringlengths 114 140 | description stringlengths 0 2.77k | annotation stringlengths 74 4.25k | mol stringlengths 306 7.13k | cxsmiles_dataset stringlengths 10 449 | cxsmiles stringlengths 23 1.95k | cxsmiles_opt stringlengths 3 450 | keypoints listlengths 2 81 | cells listlengths 1 67 | page_image imagewidth (px) 1.02k 1.02k |
|---|---|---|---|---|---|---|---|---|---|---|
1,837,429 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1837429.png | in which R, and R0 are independendly selected from iodine, a C1-C8 alkyl group, -CF(CH3)2, a substituted or unsubstituted C3 to C20 cycloalkyll group, C3-C7cycloalkyl, C1-C4 alkyl, an aryl, a halogen atom, an aryl group, and 1-5-halogeno-C1-4-alkoxy, L30 represents —SO2, Rr is as defined in claim 1, Q is an integer of ... | <markush><cxsmi>*=c1*c2c(O)ccc(CCNS)c2cc1.*C.*C |(10.047,2.99979,;8.74808,3.75,;7.44808,3,;6.14808,3.75,;4.84808,3,;4.84808,1.5,;3.54808,3.75,;3.54808,5.25,;4.84808,6,;4.84808,7.5,;3.54904,8.25,;3.54904,9.75,;2.25,10.5,;6.14808,5.25,;7.44808,6,;8.74808,5.25,;9.94808,4.5,;8.14808,4.5,;3.59805,6.66421,;4.49827,5.1055,),a... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 19 1 0 0
M V30 BEGIN ATOM
M V30 1 Rr 10.046990 2.999790 0.000000 0
M V30 2 C 8.748080 3.750000 0.000000 0
M V30 3 C 8.748080 5.250000 0.000000 0
M V30 4 C 7.448080 6.000000 0.000000 0
M V30 5 C 6.148080 5.250000 0.... | O=C1C=CC2=C(CCNS)C=CC(O)=C2N1.CC.CC |$Rr;;;;;;;;;;;;;;;L30;;R;;R0$,m:16:1.15.14.4.3.2,m:18:5.10.11.12.14.4,Sg:n:6,7,8,9:Q:ht| | *=c1*c2c(O)ccc(CCNS)c2cc1.*C.*C |(10.047,2.99979,;8.74808,3.75,;7.44808,3,;6.14808,3.75,;4.84808,3,;4.84808,1.5,;3.54808,3.75,;3.54808,5.25,;4.84808,6,;4.84808,7.5,;3.54904,8.25,;3.54904,9.75,;2.25,10.5,;6.14808,5.25,;7.44808,6,;8.74808,5.25,;9.94808,4.5,;8.14808,4.5,;3.59805,6.66421,;4.49827,5.1055,),atomProp:0.dummyL... | <r>Rr</r>=c1ccc2c(c(O)ccc2CCNS)<r>L30</r>1.<r>R</r>C.<r>R0</r>C|Sg:n:11,12,13,14:Q:ht,m:17:1.2.3.13.14.15,m:19:3.4.6.7.8.13 | [
[
10.047,
2.99979
],
[
8.74808,
3.75
],
[
8.74808,
5.25
],
[
7.44808,
6
],
[
6.14808,
5.25
],
[
6.14808,
3.75
],
[
4.84808,
3
],
[
4.84808,
1.5
],
[
3.54808,
3.75
],
[
3.54808,
5.25
],
[
4.848... | [
{
"bbox": [
0.4541015625,
0.146484375,
0.4990234375,
0.169921875
],
"text": "N"
},
{
"bbox": [
0.865234375,
0.484375,
0.88671875,
0.5078125
],
"text": "R"
},
{
"bbox": [
0.0517578125,
0.7646484375,
0.9296875,
... | |
1,080,419 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1080419.png | wherein
0: E is a single bond. | <markush><cxsmi>C*OC(OCC)C(=N)OC |(-4.87139,3.9375,;-3.57235,3.1875,;-2.27332,3.9375,;-0.97428,3.1875,;0.32476,3.9375,;1.6238,3.1875,;2.92284,3.9375,;-0.97428,1.6875,;-2.27332,0.9375,;0.32476,0.9375,;0.32476,-0.5625,),atomProp:1.dummyLabel.E|</cxsmi><stable>E:a single bond</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C -4.871390 3.937500 0.000000 0
M V30 2 E -3.572350 3.187500 0.000000 0
M V30 3 O -2.273320 3.937500 0.000000 0
M V30 4 C -0.974280 3.187500 0.000000 0
M V30 5 O 0.324760 3.937500 ... | CCOC(OCC)C(=N)OC |$;E;;;;;;;;;$| | C*OC(OCC)C(=N)OC |(-4.87139,3.9375,;-3.57235,3.1875,;-2.27332,3.9375,;-0.97428,3.1875,;0.32476,3.9375,;1.6238,3.1875,;2.92284,3.9375,;-0.97428,1.6875,;-2.27332,0.9375,;0.32476,0.9375,;0.32476,-0.5625,),atomProp:1.dummyLabel.E| | C<r>E</r>OC(OCC)C(=N)OC | [
[
-4.87139,
3.9375
],
[
-3.57235,
3.1875
],
[
-2.27332,
3.9375
],
[
-0.97428,
3.1875
],
[
0.32476,
3.9375
],
[
1.6238,
3.1875
],
[
2.92284,
3.9375
],
[
-0.97428,
1.6875
],
[
-2.27332,
0.9375
],
[
0.32476,... | [
{
"bbox": [
0.65234375,
0.39453125,
0.689453125,
0.435546875
],
"text": "O"
},
{
"bbox": [
0.65234375,
0.154296875,
0.689453125,
0.1953125
],
"text": "O"
},
{
"bbox": [
0.3388671875,
0.21484375,
0.3779296875,
... | |
1,464,600 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1464600.png | wherein
L2 is O, a 6-membered heteroaryl ring having 1 or 2 nitrogen atoms, Se, N—R1, a single bond, optional, S, a hydrocarbon group, —SO2, and N-aryl. | <markush><cxsmi>*=C(N=[N+]=[N-])OCC(N)CCO |(-0.64952,4.125,;-0.64952,5.625,;0.64952,6.375,;1.94856,5.625,;3.2476,4.875,;-1.94856,6.375,;-3.2476,5.625,;-4.54663,6.375,;-4.54663,7.875,;-5.84567,5.625,;-7.14471,6.375,;-8.44375,5.625,),atomProp:0.dummyLabel.L2|</cxsmi><stable>L2:O<n>a 6-membered heteroaryl ring having 1 or... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 11 0 0 0
M V30 BEGIN ATOM
M V30 1 N 3.247600 4.875000 0.000000 0 CHG=-1
M V30 2 N 1.948560 5.625000 0.000000 0 CHG=1
M V30 3 N 0.649520 6.375000 0.000000 0
M V30 4 C -0.649520 5.625000 0.000000 0
M V30 5 L2 -0.6495... | [N-]=[N+]=NC(=O)OCC(N)CCO |$;;;;L2;;;;;;;$| | *=C(N=[N+]=[N-])OCC(N)CCO |(-0.64952,4.125,;-0.64952,5.625,;0.64952,6.375,;1.94856,5.625,;3.2476,4.875,;-1.94856,6.375,;-3.2476,5.625,;-4.54663,6.375,;-4.54663,7.875,;-5.84567,5.625,;-7.14471,6.375,;-8.44375,5.625,),atomProp:0.dummyLabel.L2| | <r>L2</r>=C(N=[N+]=[N-])OCC(N)CCO | [
[
-0.64952,
4.125
],
[
-0.64952,
5.625
],
[
0.64952,
6.375
],
[
1.94856,
5.625
],
[
3.2476,
4.875
],
[
-1.94856,
6.375
],
[
-3.2476,
5.625
],
[
-4.54663,
6.375
],
[
-4.54663,
7.875
],
[
-5.84567,
5.62... | [
{
"bbox": [
0.921875,
0.3662109375,
0.9404296875,
0.3798828125
],
"text": "N-1"
},
{
"bbox": [
0.0517578125,
0.6923828125,
0.146484375,
0.716796875
],
"text": "wherein"
},
{
"bbox": [
0.2421875,
0.3232421875,
0.269... | |
2,070,206 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2070206.png | wherein
Rx represents -CH2CHF2, J3 represents oxycarbonyl, C6 to C30 aryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl, -CHF2, and an aromatic heterocyclic group. | <markush><cxsmi>*N=C(N)c1nc(C(*)(C)C)sc1CC |(-3.81021,0.98363,;-2.31849,1.14108,;-1.43628,-0.07206,;-2.04578,-1.44265,;0.05543,0.08539,;0.80543,1.38443,;2.26519,1.0728,;3.37741,2.07927,;4.48962,3.08574,;4.38387,0.96706,;2.37094,3.19149,;2.43095,-0.42009,;1.05519,-1.02298,;0.73967,-2.48942,;1.85189,-3.49589,),atomProp:0... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.851890 -3.495890 0.000000 0
M V30 2 C 0.739670 -2.489420 0.000000 0
M V30 3 C 1.055190 -1.022980 0.000000 0
M V30 4 S 2.430950 -0.420090 0.000000 0
M V30 5 C 2.265190 1.072800 ... | CCc1sc(C(C)(C)C)nc1C(N)=NN |$;;;;;;;Rx;;;;;;;J3$| | *N=C(N)c1nc(C(*)(C)C)sc1CC |(-3.81021,0.98363,;-2.31849,1.14108,;-1.43628,-0.07206,;-2.04578,-1.44265,;0.05543,0.08539,;0.80543,1.38443,;2.26519,1.0728,;3.37741,2.07927,;4.48962,3.08574,;4.38387,0.96706,;2.37094,3.19149,;2.43095,-0.42009,;1.05519,-1.02298,;0.73967,-2.48942,;1.85189,-3.49589,),atomProp:0.dummyLabel.J3:8... | <r>J3</r>N=C(N)c1nc(C(<r>Rx</r>)(C)C)sc1CC | [
[
-3.81021,
0.98363
],
[
-2.31849,
1.14108
],
[
-1.43628,
-0.07206
],
[
-2.04578,
-1.44265
],
[
0.05543,
0.08539
],
[
0.80543,
1.38443
],
[
2.26519,
1.0728
],
[
3.37741,
2.07927
],
[
4.48962,
3.08574
],
[
... | [
{
"bbox": [
0.3291015625,
0.26953125,
0.3515625,
0.298828125
],
"text": "N"
},
{
"bbox": [
0.048828125,
0.7578125,
0.955078125,
0.787109375
],
"text": "Rx represents -CH2CHF2, J3 represents oxycarbonyl, C6 to C30 aryl group un-"
},
{
... | |
1,139,778 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/dataset/mdu_3006_aug/page_images/1139778.png | "The described composition encompasses a novel compound, designated as X, which is characterized by the presence of atoms A, B, and C, in a specific arrangement. Compound X exhibits unique chemical properties due to the formation of bonds between these atoms, as detailed in the bonding scheme provided herein." | <markush><cxsmi>CCOCCCCOCCPCCPCCOCC |(5.84567,10.125,;4.54663,10.875,;3.2476,10.125,;1.94856,10.875,;0.64952,10.125,;-0.64952,10.875,;-1.94856,10.125,;-3.2476,10.875,;-4.54663,10.125,;-5.84567,10.875,;-7.14471,10.125,;-8.44375,10.875,;-9.74279,10.125,;-11.0418,10.875,;-12.3409,10.125,;-13.6399,10.875,;-14.9389,10.125,;... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.845670 10.125000 0.000000 0
M V30 2 C 4.546630 10.875000 0.000000 0
M V30 3 O 3.247600 10.125000 0.000000 0
M V30 4 C 1.948560 10.875000 0.000000 0
M V30 5 C 0.649520 10.125000... | CCOCCCCOCCPCCPCCOCC |$;;;;;;;;;;;;;;;;;;$| | CCOCCCCOCCPCCPCCOCC |(5.84567,10.125,;4.54663,10.875,;3.2476,10.125,;1.94856,10.875,;0.64952,10.125,;-0.64952,10.875,;-1.94856,10.125,;-3.2476,10.875,;-4.54663,10.125,;-5.84567,10.875,;-7.14471,10.125,;-8.44375,10.875,;-9.74279,10.125,;-11.0418,10.875,;-12.3409,10.125,;-13.6399,10.875,;-14.9389,10.125,;-16.238,10.875,;... | CCOCCCCOCCPCCPCCOCC | [
[
5.84567,
10.125
],
[
4.54663,
10.875
],
[
3.2476,
10.125
],
[
1.94856,
10.875
],
[
0.64952,
10.125
],
[
-0.64952,
10.875
],
[
-1.94856,
10.125
],
[
-3.2476,
10.875
],
[
-4.54663,
10.125
],
[
-5.84567,
... | [
{
"bbox": [
0.0478515625,
0.693359375,
0.2646484375,
0.7216796875
],
"text": "e provided herein.\""
},
{
"bbox": [
0.6337890625,
0.2861328125,
0.6416015625,
0.2958984375
],
"text": "O"
},
{
"bbox": [
0.05078125,
0.669921... | |
1,433,353 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1433353.png | in which L15, D02, A0, and X4 are each N and C and Rc, and E0 are each independently of the other divalent linking group, S, -O-CO-O- and -O-CO- and C is a number from 13-19 and u is an integer of 15 and 20 and L79 is independently selected from N-acyl, Te, O-, and a ester bond. | <markush><cxsmi>C*COC(N)*1cc*2[nH]*c(-c3*:*(C)ncc3)*:2c1 |(-8.80507,1.50104,;-7.50615,0.75083,;-6.20699,1.50062,;-4.90808,0.75042,;-3.60892,1.50021,;-3.60868,3.00021,;-2.31,0.75,;-2.31,-0.75,;-1.01,-1.5,;0.29,-0.75,;1.72,-1.21,;2.6,0,;1.72,1.21,;2.18528,2.63601,;3.65288,2.94608,;4.11816,4.37209,;5.58576,4.68216,;3.1158... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 24 2 0 0
M V30 BEGIN ATOM
M V30 1 C -8.805070 1.501040 0.000000 0
M V30 2 L79 -7.506150 0.750830 0.000000 0
M V30 3 C -6.206990 1.500620 0.000000 0
M V30 4 O -4.908080 0.750420 0.000000 0
M V30 5 C -3.608920 1.5002... | CCCOC(N)C1=CC2=C(C=C1)NN=C2C1=CC(C)=NC=C1 |$;L₇₉;;;;;A0;;D02;L₁₅;;;;E₀;;;Rc;X4;;;;$,Sg:n:6:u:ht,Sg:n:18:C:ht| | C*COC(N)*1cc*2[nH]*c(-c3*:*(C)ncc3)*:2c1 |(-8.80507,1.50104,;-7.50615,0.75083,;-6.20699,1.50062,;-4.90808,0.75042,;-3.60892,1.50021,;-3.60868,3.00021,;-2.31,0.75,;-2.31,-0.75,;-1.01,-1.5,;0.29,-0.75,;1.72,-1.21,;2.6,0,;1.72,1.21,;2.18528,2.63601,;3.65288,2.94608,;4.11816,4.37209,;5.58576,4.68216,;3.11583,5.48804,;1.648... | C<r>L79</r>COC(N)<r>A0</r>1cc<r>L15</r>2:<r>D02</r>(c(-c3ccn<r>X4</r>(C):<r>Rc</r>3)<r>E0</r>[nH]2)c1|Sg:n:6:u:ht,Sg:n:17:C:ht | [
[
-8.80507,
1.50104
],
[
-7.50615,
0.75083
],
[
-6.20699,
1.50062
],
[
-4.90808,
0.75042
],
[
-3.60892,
1.50021
],
[
-3.60868,
3.00021
],
[
-2.31,
0.75
],
[
-2.31,
-0.75
],
[
-1.01,
-1.5
],
[
0.29,
-0... | [
{
"bbox": [
0.5078125,
0.3544921875,
0.5380859375,
0.3740234375
],
"text": "D02"
},
{
"bbox": [
0.0439453125,
0.728515625,
0.955078125,
0.75390625
],
"text": "in which L15, D02, A0, and X4 are each N and C and Rc, and E0 are each independen... | |
1,116,762 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1116762.png | wherein
k is 4; Rl represents N. | <markush><cxsmi>CC(CC(=O)N*1CCSC1=O)O[N+](=O)[O-] |(5.32448,0.94864,;5.16769,-0.54315,;3.79737,-1.15325,;2.58384,-0.27157,;2.74064,1.22021,;1.21353,-0.88168,;0,0,;0,1.5,;-1.42658,1.96353,;-2.30826,0.75,;-1.42658,-0.46353,;-1.89011,-1.89011,;6.38121,-1.42482,;7.75153,-0.81472,;8.96506,-1.6964,;7.90832,0.67706,),atomProp... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 16 1 0 0
M V30 BEGIN ATOM
M V30 1 C 5.324480 0.948640 0.000000 0
M V30 2 C 5.167690 -0.543150 0.000000 0
M V30 3 C 3.797370 -1.153250 0.000000 0
M V30 4 C 2.583840 -0.271570 0.000000 0
M V30 5 O 2.740640 1.220210 0... | CC(CC(=O)NC1CCSC1=O)O[N+](=O)[O-] |$;;;;;;Rl;;;;;;;;;$,Sg:n:13:k:ht| | CC(CC(=O)N*1CCSC1=O)O[N+](=O)[O-] |(5.32448,0.94864,;5.16769,-0.54315,;3.79737,-1.15325,;2.58384,-0.27157,;2.74064,1.22021,;1.21353,-0.88168,;0,0,;0,1.5,;-1.42658,1.96353,;-2.30826,0.75,;-1.42658,-0.46353,;-1.89011,-1.89011,;6.38121,-1.42482,;7.75153,-0.81472,;8.96506,-1.6964,;7.90832,0.67706,),atomProp:6.dummyLabel.Rl... | CC(CC(=O)N<r>Rl</r>1CCSC1=O)O[N+](=O)[O-]|Sg:n:13:k:ht | [
[
5.32448,
0.94864
],
[
5.16769,
-0.54315
],
[
3.79737,
-1.15325
],
[
2.58384,
-0.27157
],
[
2.74064,
1.22021
],
[
1.21353,
-0.88168
],
[
0,
0
],
[
0,
1.5
],
[
-1.42658,
1.96353
],
[
-2.30826,
0.75
... | [
{
"bbox": [
0.853515625,
0.2060546875,
0.88671875,
0.2294921875
],
"text": "O-1"
},
{
"bbox": [
0.47265625,
0.1669921875,
0.494140625,
0.189453125
],
"text": "O"
},
{
"bbox": [
0.8427734375,
0.3125,
0.875,
0.... | |
2,657,675 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2657675.png | wherein:
Ri and Ry represent C;
V4 represents -O-CO-O-, any suitable mesogenic group, C=O and N—R1;
Rw represents any suitable mesogenic group, and O-;
R1 is hydrogen atom;
X46 is H35C17, or (n)Bu. | <markush><cxsmi>*C.O=C(O)N(C(CCn1cnc2cc(F)c*c21)*1c*ccc1)N1*2CCCC1CC2.[1*]C |(-0.45,4.26,;1.35,4.26,;4.17421,8.44139,;5.32328,7.47721,;6.73282,7.99024,;5.06281,6,;6.36184,5.25,;7.66088,6,;8.95992,5.25,;10.259,6,;10.4128,7.48823,;11.876,7.8004,;12.6325,6.50262,;14.1009,6.19192,;14.5669,4.76526,;16.0345,4.45543,;13.5645,... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 35 37 0 0 0
M V30 BEGIN ATOM
M V30 1 O 4.174210 8.441390 0.000000 0
M V30 2 C 5.323280 7.477210 0.000000 0
M V30 3 O 6.732820 7.990240 0.000000 0
M V30 4 N 5.062810 6.000000 0.000000 0
M V30 5 C 6.361840 5.250000 0.00... | O=C(O)N(C(CCN1C=NC2=C1C=CC(F)=C2)C1=CC=CC=C1)N1C2CCCC1CC2.CC.CC |$;;;;;;;;;;;;Rw;;;;;Ri;;;;V4;;;;;;;Ry;;;;R1;;X46$,m:31:25.26.27.28.23.24,m:33:25.26.27.28.23.24| | *C.O=C(O)N(C(CCn1cnc2cc(F)c*c21)*1c*ccc1)N1*2CCCC1CC2.[1*]C |(-0.45,4.26,;1.35,4.26,;4.17421,8.44139,;5.32328,7.47721,;6.73282,7.99024,;5.06281,6,;6.36184,5.25,;7.66088,6,;8.95992,5.25,;10.259,6,;10.4128,7.48823,;11.876,7.8004,;12.6325,6.50262,;14.1009,6.19192,;14.5669,4.76526,;16.0345,4.45543,;13.5645,3.64931,;12.0962... | <r>X46</r>C.O=C(O)N(C(CCn1cnc2cc(F)c<r>Rw</r>c12)<r>Ri</r>1c<r>V4</r>ccc1)N1<r>Ry</r>2CCCC1CC2.<r>R1</r>C|m:34:25.26.27.28.29.30,m:1:25.26.27.28.29.30 | [
[
-0.45,
4.26
],
[
1.35,
4.26
],
[
4.17421,
8.44139
],
[
5.32328,
7.47721
],
[
6.73282,
7.99024
],
[
5.06281,
6
],
[
6.36184,
5.25
],
[
7.66088,
6
],
[
8.95992,
5.25
],
[
10.259,
6
],
[
10.412... | [
{
"bbox": [
0.8447265625,
0.2685546875,
0.8544921875,
0.283203125
],
"text": "F"
},
{
"bbox": [
0.466796875,
0.125,
0.4921875,
0.1396484375
],
"text": "O"
},
{
"bbox": [
0.275390625,
0.2099609375,
0.2998046875,
... | |
731,934 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/731934.png | in which 0: c is a number from 19 to 20, 1: Rs represents spacer groups having each independently 1 o 30 carbon atoms (linear or branched), 2: R is a substituted or unsubstituted C1 to C10 alkyl group, a substituted or unsubstituted C2 to C8 alkynyl group, cyano and a substituted or unsubstituted aryloxy group. | <markush><cxsmi>*C.CC(CC(=O)NN)Sc1nnc2n1CCCC*2 |(2.60829,0.50117,;3.01563,2.25447,;9.14521,5.02013,;8.14288,6.13608,;8.60816,7.56209,;10.0758,7.87216,;11.0781,6.75621,;10.541,9.29817,;12.0086,9.60824,;6.67528,5.82601,;6.21,4.4,;7.09,3.19,;6.21,1.98,;4.78,2.44,;4.78,3.94,;3.61,4.88,;2.15,4.54,;1.5,3.19,;2.15,1.84,;3.61,... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 20 1 0 0
M V30 BEGIN ATOM
M V30 1 C 9.145210 5.020130 0.000000 0
M V30 2 C 8.142880 6.136080 0.000000 0
M V30 3 C 8.608160 7.562090 0.000000 0
M V30 4 C 10.075760 7.872160 0.000000 0
M V30 5 O 11.078090 6.756210 0.... | CC(CC(=O)NN)SC1=NN=C2CCCCCN21.CC |$;;;;;;;;;;;;Rs;;;;;;;R$,m:18:12.11.17.16.15.14.13,Sg:n:0,1,2,3,4,5,6,7:c:ht| | *C.CC(CC(=O)NN)Sc1nnc2n1CCCC*2 |(2.60829,0.50117,;3.01563,2.25447,;9.14521,5.02013,;8.14288,6.13608,;8.60816,7.56209,;10.0758,7.87216,;11.0781,6.75621,;10.541,9.29817,;12.0086,9.60824,;6.67528,5.82601,;6.21,4.4,;7.09,3.19,;6.21,1.98,;4.78,2.44,;4.78,3.94,;3.61,4.88,;2.15,4.54,;1.5,3.19,;2.15,1.84,;3.61,1.5,),atomProp:0... | <r>R</r>C.CC(CC(=O)NN)Sc1nnc2n1CCCC<r>Rs</r>2|Sg:n:2,3,4,5,6,7,8,9:c:ht,m:1:13.14.15.16.17.18.19 | [
[
2.60829,
0.50117
],
[
3.01563,
2.25447
],
[
9.14521,
5.02013
],
[
8.14288,
6.13608
],
[
8.60816,
7.56209
],
[
10.0758,
7.87216
],
[
11.0781,
6.75621
],
[
10.541,
9.29817
],
[
12.0086,
9.60824
],
[
6.675... | [
{
"bbox": [
0.6328125,
0.2109375,
0.67578125,
0.2294921875
],
"text": "N"
},
{
"bbox": [
0.0439453125,
0.78515625,
0.6904296875,
0.8125
],
"text": "oup, cyano and a substituted or unsubstituted aryloxy group."
},
{
"bbox": [
0... | |
2,122,958 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2122958.png | in which L9 represents as defined in claim 1, -CO-O-, a hydrocarbon group, N—R1, and pharmaceutically active salts of carboxylic acids of formula I. R9 is N-alkyl. V14 is C. Rd is independently selected from Carbon, a Tin atom, and Tin. E74 is independently selected from hydroxy, NH2, or pharmaceutically acceptable sal... | <markush><cxsmi>*c1n[2*]c(COc2c*cc3c2C*(C(CCC(=[9*])[O-])C(N)C=O)*3=O)o1 |(-0.67736,8.77179,;-1.55904,7.55826,;-3.05904,7.55826,;-3.52256,6.13168,;-2.30904,5.25,;-2.30904,3.75,;-1.01,3,;-1.01,1.5,;-2.31,0.75,;-2.31,-0.75,;-1.01,-1.5,;0.29,-0.75,;0.29,0.75,;1.72,1.21,;2.6,0,;4.1,0,;4.85,-1.29904,;6.35,-1.29904,;7.1,-2.5... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 30 0 0 0
M V30 BEGIN ATOM
M V30 1 E74 -0.677360 8.771790 0.000000 0
M V30 2 C -1.559040 7.558260 0.000000 0
M V30 3 N -3.059040 7.558260 0.000000 0
M V30 4 R# -3.522560 6.131680 0.000000 0 MASS=2 RGROUPS=(1 2)
M V3... | CC1=NN=C(COC2=CC=CC3=C2CN(C(CCC(=O)[O-])C(N)C=O)C3=O)O1 |$E₇₄;;;R2;;;;;;L9;;;;;V14;;;;;R9;;;;;;Rd;;$| | *c1n[2*]c(COc2c*cc3c2C*(C(CCC(=[9*])[O-])C(N)C=O)*3=O)o1 |(-0.67736,8.77179,;-1.55904,7.55826,;-3.05904,7.55826,;-3.52256,6.13168,;-2.30904,5.25,;-2.30904,3.75,;-1.01,3,;-1.01,1.5,;-2.31,0.75,;-2.31,-0.75,;-1.01,-1.5,;0.29,-0.75,;0.29,0.75,;1.72,1.21,;2.6,0,;4.1,0,;4.85,-1.29904,;6.35,-1.29904,;7.1,-2.59808,;8.6,-2.598... | <r>E74</r>c1n<r>R2</r>c(COc2c<r>L9</r>cc3c2C<r>V14</r>(C(CCC(=<r>R9</r>)[O-])C(N)C=O)<r>Rd</r>3=O)o1 | [
[
-0.67736,
8.77179
],
[
-1.55904,
7.55826
],
[
-3.05904,
7.55826
],
[
-3.52256,
6.13168
],
[
-2.30904,
5.25
],
[
-2.30904,
3.75
],
[
-1.01,
3
],
[
-1.01,
1.5
],
[
-2.31,
0.75
],
[
-2.31,
-0.75
],
... | [
{
"bbox": [
0.787109375,
0.71875,
0.8115234375,
0.7392578125
],
"text": "O-1"
},
{
"bbox": [
0.3349609375,
0.5458984375,
0.3603515625,
0.5712890625
],
"text": "L9"
},
{
"bbox": [
0.916015625,
0.6435546875,
0.944335... | |
2,488,818 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2488818.png | wherein:
Y57 represents H3Ge or Rb and M' is substituted aryl and Rv is independently selected from Te, as defined in claim 1, a ester bond, and N—R1 and W88 is selected from the group consisting of HN and SiH2 and Ri is selected from the group consisting of C1-C12-alkylthiocarbamoyl, or iodine. | <markush><cxsmi>*C.*c1*:*c(C(CNCCCc2ccc(OC)c(CC)c2CC)OC(=O)C(=O)O)c(CC)c1* |(4.14852,2.33538,;5.04849,3.89424,;19.6887,0.75,;18.3897,1.5,;17.0906,0.75,;15.7916,1.5,;15.7916,3,;14.4925,3.75,;13.1935,3,;11.8945,3.75,;10.5954,3,;9.29639,3.75,;7.99735,3,;6.69832,3.75,;5.39844,2.99979,;4.09832,3.74958,;4.09808,5.24958,;2.79... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 36 0 0 0
M V30 BEGIN ATOM
M V30 1 C 15.791580 6.000000 0.000000 0
M V30 2 C 17.090620 5.250000 0.000000 0
M V30 3 C 17.090620 3.750000 0.000000 0
M V30 4 C 15.791580 3.000000 0.000000 0
M V30 5 C 14.492550 3.750000... | CCc1c(C(CNCCCc2ccc(OC)c(CC)c2CC)OC(=O)C(=O)O)ccc(O)c1O.CC |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;W88;Rv;;Ri;;M';;Y57$,m:34:11.12.13.16.19.10| | *C.*c1*:*c(C(CNCCCc2ccc(OC)c(CC)c2CC)OC(=O)C(=O)O)c(CC)c1* |(4.14852,2.33538,;5.04849,3.89424,;19.6887,0.75,;18.3897,1.5,;17.0906,0.75,;15.7916,1.5,;15.7916,3,;14.4925,3.75,;13.1935,3,;11.8945,3.75,;10.5954,3,;9.29639,3.75,;7.99735,3,;6.69832,3.75,;5.39844,2.99979,;4.09832,3.74958,;4.09808,5.24958,;2.79904,5.99958,;1.5... | <r>Y57</r>C.<r>Ri</r>c1c(<r>M'</r>)c(CC)c(C(CNCCCc2ccc(OC)c(CC)c2CC)OC(=O)C(=O)O)<r>W88</r>:<r>Rv</r>1|m:1:13.14.15.16.19.22 | [
[
4.14852,
2.33538
],
[
5.04849,
3.89424
],
[
19.6887,
0.75
],
[
18.3897,
1.5
],
[
18.3897,
3
],
[
19.6887,
3.75
],
[
17.0906,
3.75
],
[
17.0906,
5.25
],
[
15.7916,
6
],
[
15.7916,
3
],
[
14.4... | [
{
"bbox": [
0.044921875,
0.673828125,
0.9375,
0.6982421875
],
"text": "Y57 represents H3Ge or Rb and M' is substituted aryl and Rv is independently selected f-"
},
{
"bbox": [
0.564453125,
0.4453125,
0.578125,
0.4580078125
],
"text": "Ri"
... | |
351,630 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/351630.png | in which
J is N-acyl. | <markush><cxsmi>Cc1ccc(Nc2cn*c(Nc3cccc(C)c3C)n2)c(Br)c1 |(6.49591,2.25208,;5.19687,1.50208,;3.89772,2.25187,;2.59832,1.50083,;2.59808,0,;1.29904,-0.75,;0,0,;0,1.5,;-1.29904,2.25,;-2.59808,1.5,;-2.59808,0,;-3.89711,-0.75,;-5.19615,0,;-6.49603,-0.75021,;-7.79615,-0.00042,;-7.79639,1.49958,;-6.49651,2.24979,;-6.49675,3.74... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 26 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.495910 2.252080 0.000000 0
M V30 2 C 5.196870 1.502080 0.000000 0
M V30 3 C 5.196630 0.001250 0.000000 0
M V30 4 C 3.897230 -0.749790 0.000000 0
M V30 5 Br 3.897720 -2.249790 0... | CC1=CC(Br)=C(NC2=CN=NC(NC3=CC=CC(C)=C3C)=N2)C=C1 |$;;;;;;;;;;J;;;;;;;;;;;;;$| | Cc1ccc(Nc2cn*c(Nc3cccc(C)c3C)n2)c(Br)c1 |(6.49591,2.25208,;5.19687,1.50208,;3.89772,2.25187,;2.59832,1.50083,;2.59808,0,;1.29904,-0.75,;0,0,;0,1.5,;-1.29904,2.25,;-2.59808,1.5,;-2.59808,0,;-3.89711,-0.75,;-5.19615,0,;-6.49603,-0.75021,;-7.79615,-0.00042,;-7.79639,1.49958,;-6.49651,2.24979,;-6.49675,3.74979,;-5.19639,1.... | Cc1ccc(Nc2cn<r>J</r>c(Nc3cccc(C)c3C)n2)c(Br)c1 | [
[
6.49591,
2.25208
],
[
5.19687,
1.50208
],
[
3.89772,
2.25187
],
[
2.59832,
1.50083
],
[
2.59808,
0
],
[
1.29904,
-0.75
],
[
0,
0
],
[
0,
1.5
],
[
-1.29904,
2.25
],
[
-2.59808,
1.5
],
[
-2.59... | [
{
"bbox": [
0.0419921875,
0.8349609375,
0.2802734375,
0.869140625
],
"text": "J is N-acyl."
},
{
"bbox": [
0.75,
0.4541015625,
0.787109375,
0.4814453125
],
"text": "Br"
},
{
"bbox": [
0.46875,
0.3720703125,
0.48925... | |
2,133,114 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/dataset/mdu_3005_aug/page_images/2133114.png | The compound in question comprises R2 as SiH2, and R8, which is independently chosen from spacer groups consisting of 1 to 30 carbon atoms (either linear or branched), saturated rings containing at least one heteroatom, NH2, and -CF(CH3)2. Ry is chosen from —SO2, any suitable mesogenic group, -O-CO-, and a single coval... | <markush><cxsmi>*C.[2*]=C(*CC1SC(O)CC1O)c1*ccc[3*]1.[8*]C |(1.54952,0.99741,;2.44952,2.55625,;5.39711,6.16164,;5.39711,4.66164,;6.69615,3.91164,;7.99519,4.66164,;9.29423,3.91164,;9.4462,2.41728,;10.918,2.11726,;11.5349,0.75,;11.6622,3.41113,;10.6558,4.52335,;10.9633,5.99148,;4.09808,3.91164,;4.09808,2.41164,;2.79904,1.... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 20 1 0 0
M V30 BEGIN ATOM
M V30 1 R# 5.397110 6.161640 0.000000 0 MASS=2 RGROUPS=(1 2)
M V30 2 C 5.397110 4.661640 0.000000 0
M V30 3 E22 6.696150 3.911640 0.000000 0
M V30 4 C 7.995190 4.661640 0.000000 0
M V30 5 ... | O=C(OCC1SC(O)CC1O)C1=CC=CC=C1.CC.CC |$R2;;E22;;;;;;;;;;R3;;;;Ry;;R8;;K7$,m:17:12.13.14.15.16.11,m:19:12.13.14.15.16.11,Sg:n:0,1,2,3:S:ht| | *C.[2*]=C(*CC1SC(O)CC1O)c1*ccc[3*]1.[8*]C |(1.54952,0.99741,;2.44952,2.55625,;5.39711,6.16164,;5.39711,4.66164,;6.69615,3.91164,;7.99519,4.66164,;9.29423,3.91164,;9.4462,2.41728,;10.918,2.11726,;11.5349,0.75,;11.6622,3.41113,;10.6558,4.52335,;10.9633,5.99148,;4.09808,3.91164,;4.09808,2.41164,;2.79904,1.66164,;1.5,2.411... | <r>K7</r>C.<r>R2</r>=C(<r>E22</r>CC1SC(O)CC1O)c1<r>Ry</r>ccc<r>R3</r>1.<r>R8</r>C|Sg:n:2,3,4,5:S:ht,m:20:13.14.15.16.17.18,m:1:13.14.15.16.17.18 | [
[
1.54952,
0.99741
],
[
2.44952,
2.55625
],
[
5.39711,
6.16164
],
[
5.39711,
4.66164
],
[
6.69615,
3.91164
],
[
7.99519,
4.66164
],
[
9.29423,
3.91164
],
[
9.4462,
2.41728
],
[
10.918,
2.11726
],
[
11.534... | [
{
"bbox": [
0.2919921875,
0.2197265625,
0.3271484375,
0.2509765625
],
"text": "R8"
},
{
"bbox": [
0.0439453125,
0.7958984375,
0.880859375,
0.8203125
],
"text": "ed aryl group, and a halo (C1-C6) alkyl group. R3 is as defined in claim 1, and... | |
1,664,229 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1664229.png | <markush><cxsmi>CCC(CC)CCC(O)C(O)C(O)C=S |(-8.44375,5.625,;-7.14471,4.875,;-5.84567,5.625,;-5.84567,7.125,;-7.14471,7.875,;-4.54663,4.875,;-3.2476,5.625,;-1.94856,4.875,;-1.94856,3.375,;-0.64952,5.625,;-0.64952,7.125,;0.64952,4.875,;0.64952,3.375,;1.94856,5.625,;3.2476,4.875,)|</cxsmi><stable></stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 14 0 0 0
M V30 BEGIN ATOM
M V30 1 C -8.443750 5.625000 0.000000 0
M V30 2 C -7.144710 4.875000 0.000000 0
M V30 3 C -5.845670 5.625000 0.000000 0
M V30 4 C -5.845670 7.125000 0.000000 0
M V30 5 C -7.144710 7.875000... | CCC(CC)CCC(O)C(O)C(O)C=S |$;;;;;;;;;;;;;;$| | CCC(CC)CCC(O)C(O)C(O)C=S |(-8.44375,5.625,;-7.14471,4.875,;-5.84567,5.625,;-5.84567,7.125,;-7.14471,7.875,;-4.54663,4.875,;-3.2476,5.625,;-1.94856,4.875,;-1.94856,3.375,;-0.64952,5.625,;-0.64952,7.125,;0.64952,4.875,;0.64952,3.375,;1.94856,5.625,;3.2476,4.875,)| | CCC(CC)CCC(O)C(O)C(O)C=S | [
[
-8.44375,
5.625
],
[
-7.14471,
4.875
],
[
-5.84567,
5.625
],
[
-5.84567,
7.125
],
[
-7.14471,
7.875
],
[
-4.54663,
4.875
],
[
-3.2476,
5.625
],
[
-1.94856,
4.875
],
[
-1.94856,
3.375
],
[
-0.64952,
... | [
{
"bbox": [
0.5322265625,
0.6474609375,
0.591796875,
0.681640625
],
"text": "O"
},
{
"bbox": [
0.6328125,
0.357421875,
0.693359375,
0.390625
],
"text": "O"
},
{
"bbox": [
0.734375,
0.6474609375,
0.79296875,
0... | ||
480,841 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/480841.png | wherein R3 represents CH3. | <markush><cxsmi>[3*]C(C)CC(CO)N=C(N)N=C(N)N |(2.92284,3.9375,;1.6238,4.6875,;1.6238,6.1875,;0.32476,3.9375,;-0.97428,4.6875,;-0.97428,6.1875,;0.32476,6.9375,;-2.27332,3.9375,;-3.57235,4.6875,;-3.57235,6.1875,;-4.87139,3.9375,;-6.17043,4.6875,;-7.46947,3.9375,;-6.17043,6.1875,),atomProp:0.dummyLabel.R3,w:8.8|</cxsmi><st... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 13 0 0 0
M V30 BEGIN ATOM
M V30 1 R# 2.922840 3.937500 0.000000 0 MASS=3 RGROUPS=(1 3)
M V30 2 C 1.623800 4.687500 0.000000 0
M V30 3 C 1.623800 6.187500 0.000000 0
M V30 4 C 0.324760 3.937500 0.000000 0
M V30 5 C ... | CC(C)CC(CO)N=C(N)N=C(N)N |$R3;;;;;;;;;;;;;$| | [3*]C(C)CC(CO)N=C(N)N=C(N)N |(2.92284,3.9375,;1.6238,4.6875,;1.6238,6.1875,;0.32476,3.9375,;-0.97428,4.6875,;-0.97428,6.1875,;0.32476,6.9375,;-2.27332,3.9375,;-3.57235,4.6875,;-3.57235,6.1875,;-4.87139,3.9375,;-6.17043,4.6875,;-7.46947,3.9375,;-6.17043,6.1875,),atomProp:0.dummyLabel.R3,w:8.8| | <r>R3</r>C(C)CC(CO)N=C(N)N=C(N)N | [
[
2.92284,
3.9375
],
[
1.6238,
4.6875
],
[
1.6238,
6.1875
],
[
0.32476,
3.9375
],
[
-0.97428,
4.6875
],
[
-0.97428,
6.1875
],
[
0.32476,
6.9375
],
[
-2.27332,
3.9375
],
[
-3.57235,
4.6875
],
[
-3.57235,
... | [
{
"bbox": [
0.7626953125,
0.2431640625,
0.8154296875,
0.2685546875
],
"text": "O"
},
{
"bbox": [
0.0439453125,
0.7265625,
0.3330078125,
0.7548828125
],
"text": "wherein R3 represents CH3."
},
{
"bbox": [
0.4599609375,
0.... | |
2,609,237 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2609237.png | where R8 is HB, Se, HN, H2C, GaH, O, H2Si, SiH2, Sn, and HAl, R3 is selected from the group consisting of C1-C6 alkyl-OH, and a group represented by the formula (2), Rk is CH, M7 represents N, and C. | <markush><cxsmi>[3*]C*1ccc(CC)c*:1C(CN=C(C)P=[8*])C(=O)OC |(0.64952,-4.875,;0.64952,-3.375,;-0.64952,-2.625,;-1.94856,-3.375,;-3.2476,-2.625,;-3.2476,-1.125,;-4.54663,-0.375,;-5.84567,-1.125,;-1.94856,-0.375,;-0.64952,-1.125,;0.64952,-0.375,;1.94856,-1.125,;3.2476,-0.375,;4.54663,-1.125,;4.54663,-2.625,;5.84567,-0.375,... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 21 0 0 0
M V30 BEGIN ATOM
M V30 1 R# 7.144710 -1.125000 0.000000 0 MASS=8 RGROUPS=(1 8)
M V30 2 P 5.845670 -0.375000 0.000000 0
M V30 3 C 4.546630 -1.125000 0.000000 0
M V30 4 C 4.546630 -2.625000 0.000000 0
M V30 ... | C=PC(C)=NCC(C(=O)OC)c1cc(CC)ccc1CC |$R8;;;;;;;;;;;Rk;;;;;;;M7;;R₃$| | [3*]C*1ccc(CC)c*:1C(CN=C(C)P=[8*])C(=O)OC |(0.64952,-4.875,;0.64952,-3.375,;-0.64952,-2.625,;-1.94856,-3.375,;-3.2476,-2.625,;-3.2476,-1.125,;-4.54663,-0.375,;-5.84567,-1.125,;-1.94856,-0.375,;-0.64952,-1.125,;0.64952,-0.375,;1.94856,-1.125,;3.2476,-0.375,;4.54663,-1.125,;4.54663,-2.625,;5.84567,-0.375,;7.14471,-1.125,... | <r>R3</r>C<r>M7</r>1:<r>Rk</r>(C(CN=C(C)P=<r>R8</r>)C(=O)OC)cc(CC)cc1 | [
[
0.64952,
-4.875
],
[
0.64952,
-3.375
],
[
-0.64952,
-2.625
],
[
-0.64952,
-1.125
],
[
0.64952,
-0.375
],
[
1.94856,
-1.125
],
[
3.2476,
-0.375
],
[
4.54663,
-1.125
],
[
4.54663,
-2.625
],
[
5.84567,
... | [
{
"bbox": [
0.619140625,
0.5498046875,
0.64453125,
0.5712890625
],
"text": "R3"
},
{
"bbox": [
0.8681640625,
0.337890625,
0.8798828125,
0.353515625
],
"text": "P"
},
{
"bbox": [
0.5556640625,
0.4384765625,
0.587890... | |
832,139 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/832139.png | wherein, in Chemical Formula 1-6 to Chemical Formula 2,
B is 15, or 20,
E is independently selected from -CH2CF3, or -CH2OCH3. | <markush><cxsmi>*N1CC(COC(=O)C(C)N)OC1=O |(-6.6753,0.45295,;-5.18359,0.6104,;-4.43359,1.90944,;-2.97383,1.59781,;-1.86162,2.60428,;-0.43389,2.1443,;0.67833,3.15077,;0.36281,4.61721,;2.10606,2.6908,;3.21828,3.69727,;2.42158,1.22436,;-2.80807,0.10492,;-4.18383,-0.49797,;-4.49935,-1.96441,),atomProp:0.dummyLabel.E,Sg:n:9,... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 14 1 0 0
M V30 BEGIN ATOM
M V30 1 C 3.218280 3.697270 0.000000 0
M V30 2 C 2.106060 2.690800 0.000000 0
M V30 3 N 2.421580 1.224360 0.000000 0
M V30 4 C 0.678330 3.150770 0.000000 0
M V30 5 O 0.362810 4.617210 0.00... | CC(N)C(=O)OCC1CN(I)C(=O)O1 |$;;;;;;;;;;E;;;$,Sg:n:0,1,2,3,4,5,6:B:ht| | *N1CC(COC(=O)C(C)N)OC1=O |(-6.6753,0.45295,;-5.18359,0.6104,;-4.43359,1.90944,;-2.97383,1.59781,;-1.86162,2.60428,;-0.43389,2.1443,;0.67833,3.15077,;0.36281,4.61721,;2.10606,2.6908,;3.21828,3.69727,;2.42158,1.22436,;-2.80807,0.10492,;-4.18383,-0.49797,;-4.49935,-1.96441,),atomProp:0.dummyLabel.E,Sg:n:9,8,10,6,7,5,4:B:h... | <r>E</r>N1CC(COC(=O)C(C)N)OC1=O|Sg:n:9,8,10,6,7,5,4:B:ht | [
[
-6.6753,
0.45295
],
[
-5.18359,
0.6104
],
[
-4.43359,
1.90944
],
[
-2.97383,
1.59781
],
[
-1.86162,
2.60428
],
[
-0.43389,
2.1443
],
[
0.67833,
3.15077
],
[
0.36281,
4.61721
],
[
2.10606,
2.6908
],
[
3.... | [
{
"bbox": [
0.0537109375,
0.818359375,
0.83203125,
0.8505859375
],
"text": "wherein, in Chemical Formula 1-6 to Chemical Formula 2,"
},
{
"bbox": [
0.08984375,
0.3857421875,
0.126953125,
0.4248046875
],
"text": "E"
},
{
"bbox": [
... | |
1,528,402 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1528402.png | in which R7 represents hydrocarbon group and A41 represents optional and spacer groups having each independently 1 o 30 carbon atoms (linear or branched) and E45 represents a Germanium atom or Tin and Rm is C. | <markush><cxsmi>*=C=C(N=[N+]=[N-])C(=C=O)C(=C=O)C(*=*=[7*])=C=O |(-0.32476,2.0625,;-0.32476,3.5625,;-0.32476,5.0625,;0.97428,5.8125,;2.27332,5.0625,;3.57235,4.3125,;-1.6238,5.8125,;-1.6238,7.3125,;-1.6238,8.8125,;-2.92284,5.0625,;-2.92284,3.5625,;-2.92284,2.0625,;-4.22187,5.8125,;-5.52091,5.0625,;-6.81995,5.8125,;-8.11... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 0 0 0
M V30 BEGIN ATOM
M V30 1 N 3.572350 4.312500 0.000000 0 CHG=-1
M V30 2 N 2.273320 5.062500 0.000000 0 CHG=1
M V30 3 N 0.974280 5.812500 0.000000 0
M V30 4 C -0.324760 5.062500 0.000000 0
M V30 5 C -0.32476... | [N-]=[N+]=NC(=C=O)C(=C=O)C(=C=O)C(=C=O)C=C=O |$;;;;;A41;;;;;;;;;;Rm;E₄₅;R7$| | *=C=C(N=[N+]=[N-])C(=C=O)C(=C=O)C(*=*=[7*])=C=O |(-0.32476,2.0625,;-0.32476,3.5625,;-0.32476,5.0625,;0.97428,5.8125,;2.27332,5.0625,;3.57235,4.3125,;-1.6238,5.8125,;-1.6238,7.3125,;-1.6238,8.8125,;-2.92284,5.0625,;-2.92284,3.5625,;-2.92284,2.0625,;-4.22187,5.8125,;-5.52091,5.0625,;-6.81995,5.8125,;-8.11899,5.0625,;-4.2... | <r>A41</r>=C=C(N=[N+]=[N-])C(=C=O)C(=C=O)C(<r>Rm</r>=<r>E45</r>=<r>R7</r>)=C=O | [
[
-0.32476,
2.0625
],
[
-0.32476,
3.5625
],
[
-0.32476,
5.0625
],
[
0.97428,
5.8125
],
[
2.27332,
5.0625
],
[
3.57235,
4.3125
],
[
-1.6238,
5.8125
],
[
-1.6238,
7.3125
],
[
-1.6238,
8.8125
],
[
-2.92284,
... | [
{
"bbox": [
0.6142578125,
0.4306640625,
0.638671875,
0.44921875
],
"text": "N-1"
},
{
"bbox": [
0.048828125,
0.75,
0.861328125,
0.7802734375
],
"text": "anched) and E45 represents a Germanium atom or Tin and Rm is C."
},
{
"bbox": [... | |
2,150,187 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2150187.png | in which
R'' represents phenyl or lower alkyl (C1-6), and R5 is selected from as defined in claim 1, -O-CO-O-, a 6-membered heteroaryl ring having 1 or 2 nitrogen atoms and optional. | <markush><cxsmi>*CC=C([5*]CCC(=O)F)SC |(2.92284,3.9375,;1.6238,4.6875,;0.32476,3.9375,;-0.97428,4.6875,;-2.27332,3.9375,;-3.57235,4.6875,;-4.87139,3.9375,;-6.17043,4.6875,;-7.46947,3.9375,;-6.17043,6.1875,;-0.97428,6.1875,;0.32476,6.9375,),atomProp:0.dummyLabel.R'':4.dummyLabel.R5,w:3.9|</cxsmi><stable>R'':phenyl<n>low... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 11 0 0 0
M V30 BEGIN ATOM
M V30 1 R'' 2.922840 3.937500 0.000000 0
M V30 2 C 1.623800 4.687500 0.000000 0
M V30 3 C 0.324760 3.937500 0.000000 0
M V30 4 C -0.974280 4.687500 0.000000 0
M V30 5 R# -2.273320 3.937500... | CCC=C(OCCC(=O)F)SC |$R'';;;;R5;;;;;;;$| | *CC=C([5*]CCC(=O)F)SC |(2.92284,3.9375,;1.6238,4.6875,;0.32476,3.9375,;-0.97428,4.6875,;-2.27332,3.9375,;-3.57235,4.6875,;-4.87139,3.9375,;-6.17043,4.6875,;-7.46947,3.9375,;-6.17043,6.1875,;-0.97428,6.1875,;0.32476,6.9375,),atomProp:0.dummyLabel.R'':4.dummyLabel.R5,w:3.9| | <r>R''</r>CC=C(<r>R5</r>CCC(=O)F)SC | [
[
2.92284,
3.9375
],
[
1.6238,
4.6875
],
[
0.32476,
3.9375
],
[
-0.97428,
4.6875
],
[
-2.27332,
3.9375
],
[
-3.57235,
4.6875
],
[
-4.87139,
3.9375
],
[
-6.17043,
4.6875
],
[
-7.46947,
3.9375
],
[
-6.17043... | [
{
"bbox": [
0.423828125,
0.400390625,
0.453125,
0.4248046875
],
"text": "R5"
},
{
"bbox": [
0.265625,
0.3134765625,
0.2783203125,
0.3310546875
],
"text": "F"
},
{
"bbox": [
0.0439453125,
0.6865234375,
0.3916015625,... | |
1,152,476 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1152476.png | wherein:
Rl or E are CH, and N and R represents a substituted or unsubstituted cycloalkyl group, a substituted or unsubstituted C2 to C8 alkynyl group, cyclopropyl, halogen, a substituted aryl group, a (C1-C6) alkyl group, lower alkyl (C1-6), a halogen group, C1-C4alkyl heterocyclyl and phenoxy and Ri is selected from... | <markush><cxsmi>*C.CCOP(=O)(O)*1:*:*cc1 |(2.71579,4.99826,;2.15956,3.28636,;8.22595,1.58209,;6.85563,0.97198,;5.64211,1.85366,;4.27179,1.24356,;3.19278,0.20157,;5.11058,0,;3.05826,2.12523,;1.63168,1.66171,;0.75,2.87523,;1.63168,4.08876,;3.05826,3.62523,),atomProp:0.dummyLabel.R:8.dummyLabel.E:9.dummyLabel.Rl:10.dummyLa... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 12 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.225950 1.582090 0.000000 0
M V30 2 C 6.855630 0.971980 0.000000 0
M V30 3 O 5.642110 1.853660 0.000000 0
M V30 4 P 4.271790 1.243560 0.000000 0
M V30 5 O 3.192780 0.201570 0.00... | CCOP(=O)(O)C1=CC=CO1.CC |$;;;;;;E;;;Ri;Rl;;R$,m:11:6.7.8.9.10| | *C.CCOP(=O)(O)*1:*:*cc1 |(2.71579,4.99826,;2.15956,3.28636,;8.22595,1.58209,;6.85563,0.97198,;5.64211,1.85366,;4.27179,1.24356,;3.19278,0.20157,;5.11058,0,;3.05826,2.12523,;1.63168,1.66171,;0.75,2.87523,;1.63168,4.08876,;3.05826,3.62523,),atomProp:0.dummyLabel.R:8.dummyLabel.E:9.dummyLabel.Rl:10.dummyLabel.Ri| | <r>R</r>C.CCOP(=O)(O)<r>E</r>1:<r>Rl</r>:<r>Ri</r>cc1|m:1:8.9.10.11.12 | [
[
2.71579,
4.99826
],
[
2.15956,
3.28636
],
[
8.22595,
1.58209
],
[
6.85563,
0.97198
],
[
5.64211,
1.85366
],
[
4.27179,
1.24356
],
[
3.19278,
0.20157
],
[
5.11058,
0
],
[
3.05826,
2.12523
],
[
1.63168,
... | [
{
"bbox": [
0.2353515625,
0.369140625,
0.2548828125,
0.3896484375
],
"text": "E"
},
{
"bbox": [
0.04296875,
0.7021484375,
0.943359375,
0.7294921875
],
"text": "Rl or E are CH, and N and R represents a substituted or unsubstituted cycloalkyl... | |
2,336,646 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2336646.png | in which U8 or Ry is O, -O-CO-O-, N—R1 or O-
M83 is CH and N
R8 is hydrogen atom, or alkali metal. | <markush><cxsmi>CC*1ccc(S(=O)(=O)Nc2n*:*[nH]2)cc1.[8*]C |(12.2173,1.5,;10.9182,0.75,;9.6192,1.5,;9.6192,3,;8.32017,3.75,;7.02113,3,;5.72209,3.75,;6.68627,4.89907,;4.75791,4.89907,;4.42305,3,;3.12401,3.75,;2.96722,5.24178,;1.5,5.55365,;0.75,4.25461,;1.7537,3.1399,;7.02113,1.5,;8.32017,0.75,;9.56969,4.41423,;8.66969,2.85... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 12.217280 1.500000 0.000000 0
M V30 2 C 10.918240 0.750000 0.000000 0
M V30 3 M83 9.619200 1.500000 0.000000 0
M V30 4 C 9.619200 3.000000 0.000000 0
M V30 5 C 8.320170 3.750000 ... | CCC1=CC=C(S(=O)(=O)NC2=NC=CN2)C=C1.CC |$;;M₈₃;;;;;;;;;;U8;Ry;;;;;R8$,m:17:2.16.15.5.4.3| | CC*1ccc(S(=O)(=O)Nc2n*:*[nH]2)cc1.[8*]C |(12.2173,1.5,;10.9182,0.75,;9.6192,1.5,;9.6192,3,;8.32017,3.75,;7.02113,3,;5.72209,3.75,;6.68627,4.89907,;4.75791,4.89907,;4.42305,3,;3.12401,3.75,;2.96722,5.24178,;1.5,5.55365,;0.75,4.25461,;1.7537,3.1399,;7.02113,1.5,;8.32017,0.75,;9.56969,4.41423,;8.66969,2.85538,),atomProp:2... | CC<r>M83</r>1ccc(S(=O)(=O)Nc2n<r>U8</r>:<r>Ry</r>[nH]2)cc1.<r>R8</r>C|m:18:2.3.4.5.15.16 | [
[
12.2173,
1.5
],
[
10.9182,
0.75
],
[
9.6192,
1.5
],
[
9.6192,
3
],
[
8.32017,
3.75
],
[
7.02113,
3
],
[
5.72209,
3.75
],
[
6.68627,
4.89907
],
[
4.75791,
4.89907
],
[
4.42305,
3
],
[
3.12401... | [
{
"bbox": [
0.2119140625,
0.2939453125,
0.2373046875,
0.3564453125
],
"text": "N"
},
{
"bbox": [
0.5537109375,
0.1708984375,
0.578125,
0.201171875
],
"text": "O"
},
{
"bbox": [
0.052734375,
0.7548828125,
0.86425781... | |
1,596,219 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1596219.png | wherein, in Chemical Formula 2-0 to Chemical Formula (IX),
k is 15, 18, or 20, and G is spacer groups having each independently 1 to 30 carbon atoms (linear or branched), an oxycarbonyl group, heteroaryl or alkyl group, and Rm is independently selected from H, one substituent, C2-C4alkenyl or C1-C4alkoxy heterocyclyl,... | <markush><cxsmi>C[C-](C)COOOCO[C-](C)C |(3.2476,4.875,;1.94856,5.625,;1.94856,7.125,;0.64952,4.875,;-0.64952,5.625,;-1.94856,4.875,;-3.2476,5.625,;-4.54663,4.875,;-5.84567,5.625,;-7.14471,4.875,;-8.44375,5.625,;-7.14471,3.375,),,,Sg:n:8:y:ht:::,Sg:n:10:k:ht:::|</cxsmi><stable>k:15<n>18<n>20<ns>y:16-17</stable></markush... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 11 2 0 0
M V30 BEGIN ATOM
M V30 1 C 3.247600 4.875000 0.000000 0
M V30 2 C 1.948560 5.625000 0.000000 0 CHG=-1
M V30 3 C 1.948560 7.125000 0.000000 0
M V30 4 C 0.649520 4.875000 0.000000 0
M V30 5 O -0.649520 5.625... | C[C-](C)COOOCO[C-](C)C |$;;;;;;;;;;;$,Sg:n:8:y:ht,Sg:n:10:k:ht| | C[C-](C)COOOCO[C-](C)C |(3.2476,4.875,;1.94856,5.625,;1.94856,7.125,;0.64952,4.875,;-0.64952,5.625,;-1.94856,4.875,;-3.2476,5.625,;-4.54663,4.875,;-5.84567,5.625,;-7.14471,4.875,;-8.44375,5.625,;-7.14471,3.375,),,,Sg:n:8:y:ht:::,Sg:n:10:k:ht:::| | C[C-](C)COOOCO[C-](C)C|Sg:n:8:y:ht,Sg:n:10:k:ht | [
[
3.2476,
4.875
],
[
1.94856,
5.625
],
[
1.94856,
7.125
],
[
0.64952,
4.875
],
[
-0.64952,
5.625
],
[
-1.94856,
4.875
],
[
-3.2476,
5.625
],
[
-4.54663,
4.875
],
[
-5.84567,
5.625
],
[
-7.14471,
4.875... | [
{
"bbox": [
0.5888671875,
0.2646484375,
0.6123046875,
0.2890625
],
"text": "O"
},
{
"bbox": [
0.048828125,
0.708984375,
0.8935546875,
0.73828125
],
"text": "on atoms (linear or branched), an oxycarbonyl group, heteroaryl or alkyl group, a-"... | |
1,659,181 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1659181.png | wherein E40 is N-aryl. U64 is N-acyl, S, optional, and a single covalent bond. | <markush><cxsmi>*=S(N)(=O)N1C(CC)COC1c1ccc(CC)*n1 |(2.84535,-1.36092,;1.63221,-2.24314,;0.41908,-3.12535,;2.51443,-3.45627,;0.75,-1.03,;-0.75,-1.03,;-1.63221,-2.24314,;-3.12393,-2.08568,;-1.21,0.39,;0,1.28,;1.21,0.39,;2.63773,0.84997,;2.95325,2.31641,;4.38099,2.77639,;5.4932,1.76992,;6.92094,2.22989,;7.23646,3.69633,;5... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.236460 3.696330 0.000000 0
M V30 2 C 6.920940 2.229890 0.000000 0
M V30 3 C 5.493200 1.769920 0.000000 0
M V30 4 C 4.380990 2.776390 0.000000 0
M V30 5 C 2.953250 2.316410 0.00... | CCc1ccc(C2OCC(CC)N2S(N)(=O)=O)nc1 |$;;;;;;;;;;;;;;;;E40;;U64$| | *=S(N)(=O)N1C(CC)COC1c1ccc(CC)*n1 |(2.84535,-1.36092,;1.63221,-2.24314,;0.41908,-3.12535,;2.51443,-3.45627,;0.75,-1.03,;-0.75,-1.03,;-1.63221,-2.24314,;-3.12393,-2.08568,;-1.21,0.39,;0,1.28,;1.21,0.39,;2.63773,0.84997,;2.95325,2.31641,;4.38099,2.77639,;5.4932,1.76992,;6.92094,2.22989,;7.23646,3.69633,;5.17768,0.30348,;... | <r>E40</r>=S(N)(=O)N1C(CC)COC1c1ccc(CC)<r>U64</r>n1 | [
[
2.84535,
-1.36092
],
[
1.63221,
-2.24314
],
[
0.41908,
-3.12535
],
[
2.51443,
-3.45627
],
[
0.75,
-1.03
],
[
-0.75,
-1.03
],
[
-1.63221,
-2.24314
],
[
-3.12393,
-2.08568
],
[
-1.21,
0.39
],
[
0,
1.2... | [
{
"bbox": [
0.7998046875,
0.3671875,
0.857421875,
0.4033203125
],
"text": "U64"
},
{
"bbox": [
0.44140625,
0.60546875,
0.5087890625,
0.6396484375
],
"text": "N"
},
{
"bbox": [
0.0439453125,
0.806640625,
0.889648437... | |
2,550,838 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2550838.png | wherein:
0: R6 represents N—R1 and 1: K2 is selected from the group consisting of as defined above, or 1-5-halogeno-C1-4-alkyl. | <markush><cxsmi>*COP(C)(=S)OCCN1C[6*]CCC1 |(7.46947,-1.6875,;6.17043,-2.4375,;4.87139,-1.6875,;3.57235,-2.4375,;2.60817,-3.58657,;4.53654,-3.58657,;2.27332,-1.6875,;0.97428,-2.4375,;-0.32476,-1.6875,;-1.6238,-2.4375,;-2.92284,-1.6875,;-4.22187,-2.4375,;-4.22187,-3.9375,;-2.92284,-4.6875,;-1.6238,-3.9375,),atomProp:0.du... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 0 0 0
M V30 BEGIN ATOM
M V30 1 K2 7.469470 -1.687500 0.000000 0
M V30 2 C 6.170430 -2.437500 0.000000 0
M V30 3 O 4.871390 -1.687500 0.000000 0
M V30 4 P 3.572350 -2.437500 0.000000 0
M V30 5 C 2.608170 -3.58657... | CCOP(C)(=S)OCCN1CCCCC1 |$K2;;;;;;;;;;;R6;;;$| | *COP(C)(=S)OCCN1C[6*]CCC1 |(7.46947,-1.6875,;6.17043,-2.4375,;4.87139,-1.6875,;3.57235,-2.4375,;2.60817,-3.58657,;4.53654,-3.58657,;2.27332,-1.6875,;0.97428,-2.4375,;-0.32476,-1.6875,;-1.6238,-2.4375,;-2.92284,-1.6875,;-4.22187,-2.4375,;-4.22187,-3.9375,;-2.92284,-4.6875,;-1.6238,-3.9375,),atomProp:0.dummyLabel.K2:11.d... | <r>K2</r>COP(C)(=S)OCCN1C<r>R6</r>CCC1 | [
[
7.46947,
-1.6875
],
[
6.17043,
-2.4375
],
[
4.87139,
-1.6875
],
[
3.57235,
-2.4375
],
[
2.60817,
-3.58657
],
[
4.53654,
-3.58657
],
[
2.27332,
-1.6875
],
[
0.97428,
-2.4375
],
[
-0.32476,
-1.6875
],
[
-... | [
{
"bbox": [
0.2265625,
0.3330078125,
0.2373046875,
0.3466796875
],
"text": "N"
},
{
"bbox": [
0.044921875,
0.6787109375,
0.3671875,
0.697265625
],
"text": "e, or 1-5-halogeno-C1-4-alkyl."
},
{
"bbox": [
0.4541015625,
0.3... | |
1,781,356 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1781356.png | in which
M53 represents -O-CO-O-, and g is a number from 8-17, and R6 is —SO2, and R3 is CH, and R0 is —SO2, and W is 10, 11, 14, 19, or 20, and Ro is C. | <markush><cxsmi>CN=NC=N.Cn1*c*([6*]c2*:[3*](Cl)nnc2Cl)n1 |(9.47459,3.06984,;11.0334,2.16984,;12.3325,2.91984,;13.6315,2.16984,;14.9306,2.91984,;10.2293,0.75,;9.6192,2.12032,;10.3692,3.41936,;9.36551,4.53407,;7.99519,3.92397,;6.69615,4.67397,;5.39711,3.92397,;4.09808,4.67397,;2.79904,3.92397,;1.5,4.67397,;2.79904,2.4239... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 20 2 0 0
M V30 BEGIN ATOM
M V30 1 C 10.229310 0.750000 0.000000 0
M V30 2 N 9.619200 2.120320 0.000000 0
M V30 3 M53 10.369200 3.419360 0.000000 0
M V30 4 C 9.365510 4.534070 0.000000 0
M V30 5 Ro 7.995190 3.923970... | CN1C=CC(NC2=CC(Cl)=NN=C2Cl)=N1.CN=NC=N |$;;M53;;Ro;R6;;R0;R3;;;;;;;;;;;$,m:15:1.2.3.4.14,Sg:n:4:g:ht,Sg:n:3:W:ht| | CN=NC=N.Cn1*c*([6*]c2*:[3*](Cl)nnc2Cl)n1 |(9.47459,3.06984,;11.0334,2.16984,;12.3325,2.91984,;13.6315,2.16984,;14.9306,2.91984,;10.2293,0.75,;9.6192,2.12032,;10.3692,3.41936,;9.36551,4.53407,;7.99519,3.92397,;6.69615,4.67397,;5.39711,3.92397,;4.09808,4.67397,;2.79904,3.92397,;1.5,4.67397,;2.79904,2.42397,;4.09808,1.673... | CN=NC=N.Cn1n<r>Ro</r>(<r>R6</r>c2c(Cl)nn<r>R3</r>(Cl):<r>R0</r>2)c<r>M53</r>1|Sg:n:8:g:ht,Sg:n:18:W:ht,m:0:6.7.8.9.19 | [
[
9.47459,
3.06984
],
[
11.0334,
2.16984
],
[
12.3325,
2.91984
],
[
13.6315,
2.16984
],
[
14.9306,
2.91984
],
[
10.2293,
0.75
],
[
9.6192,
2.12032
],
[
8.15198,
2.43219
],
[
7.99519,
3.92397
],
[
6.69615,... | [
{
"bbox": [
0.0439453125,
0.708984375,
0.955078125,
0.734375
],
"text": "M53 represents -O-CO-O-, and g is a number from 8-17, and R6 is —SO2, and R3 is CH, and"
},
{
"bbox": [
0.5185546875,
0.291015625,
0.5234375,
0.298828125
],
"text": "g... | |
2,634,275 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2634275.png | wherein U92 is independently selected from an oxycarbonyl group, -CHF2, a substituted or unsubstituted alkyl group or C1-to C10-alkyl. | <markush><cxsmi>*C.CC(C)N(C)c1cccc(CN(C=O)CC2N(C(C)Cc3ccc(O)cc3)C(=O)CN(C)N2C=O)c1.CN(C)P(C)C |(10.5498,4.41508,;9.64853,2.85694,;2.79527,11.999,;2.79778,10.499,;1.5,9.7468,;4.09807,9.75115,;5.39585,10.5033,;4.10058,8.25115,;2.8022,7.49835,;2.80898,6.00619,;4.10915,5.25816,;5.40255,6.00229,;6.70147,5.25208,;8.00062,6.0... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 44 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.795270 11.998970 0.000000 0
M V30 2 C 2.797780 10.498980 0.000000 0
M V30 3 C 1.500000 9.746800 0.000000 0
M V30 4 N 4.098070 9.751150 0.000000 0
M V30 5 C 5.395850 10.503330 0... | CC(C)N(C)C1=CC=CC(CN(C=O)CC2N(C(C)CC3=CC=C(O)C=C3)C(=O)CN(C)N2C=O)=C1.CN(C)P(C)C.CC |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;U92$,m:36:21.22.23.25.26.20,m:42:27.29.30.32.15.16| | *C.CC(C)N(C)c1cccc(CN(C=O)CC2N(C(C)Cc3ccc(O)cc3)C(=O)CN(C)N2C=O)c1.CN(C)P(C)C |(10.5498,4.41508,;9.64853,2.85694,;2.79527,11.999,;2.79778,10.499,;1.5,9.7468,;4.09807,9.75115,;5.39585,10.5033,;4.10058,8.25115,;2.8022,7.49835,;2.80898,6.00619,;4.10915,5.25816,;5.40255,6.00229,;6.70147,5.25208,;8.00062,6.00187,;8.00086,7.... | <r>U92</r>C.CC(C)N(C)c1cccc(CN(C=O)CC2N(C(C)Cc3ccc(O)cc3)C(=O)CN(C)N2C=O)c1.CN(C)P(C)C|m:38:22.23.24.25.27.28,m:1:17.18.29.31.32.34 | [
[
10.5498,
4.41508
],
[
9.64853,
2.85694
],
[
2.79527,
11.999
],
[
2.79778,
10.499
],
[
1.5,
9.7468
],
[
4.09807,
9.75115
],
[
5.39585,
10.5033
],
[
4.10058,
8.25115
],
[
2.8022,
7.49835
],
[
2.80898,
... | [
{
"bbox": [
0.44921875,
0.392578125,
0.458984375,
0.404296875
],
"text": "N"
},
{
"bbox": [
0.3701171875,
0.572265625,
0.3798828125,
0.5830078125
],
"text": "O"
},
{
"bbox": [
0.33203125,
0.50390625,
0.33984375,
... | |
246,109 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/246109.png | in which Z is selected from the group consisting of a C3-C8 alkyl group, cyclopropyl, Cl, C1-4-alkoxy, C2-C6-alkenyl, -CH2CH3, a substituted or unsubstituted C1 to C10 alkyl group, OCH3, C1-C4alkoxy and substituted aryl. | <markush><cxsmi>*C1O*(O)(NN)C(CC)CC1CC |(-1.29904,-2.25,;-1.29904,-0.75,;-2.59808,0,;-2.59808,1.5,;-3.11111,2.90954,;-4.07529,1.23953,;-5.03947,2.38859,;-1.29904,2.25,;-1.29904,3.75,;-2.59808,4.5,;0,1.5,;0,0,;1.29904,-0.75,;2.59808,0,),atomProp:0.dummyLabel.Z:3.dummyLabel.J''|</cxsmi><stable>Z:a C3-C8 alkyl group<n>cyc... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 14 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.598080 -0.000000 0.000000 0
M V30 2 C 1.299040 -0.750000 0.000000 0
M V30 3 C 0.000000 0.000000 0.000000 0
M V30 4 C 0.000000 1.500000 0.000000 0
M V30 5 C -1.299040 2.250000 0... | CCC1CC(CC)C(O)(NN)OC1C |$;;;;;;;J'';;;;;;Z$| | *C1O*(O)(NN)C(CC)CC1CC |(-1.29904,-2.25,;-1.29904,-0.75,;-2.59808,0,;-2.59808,1.5,;-3.11111,2.90954,;-4.07529,1.23953,;-5.03947,2.38859,;-1.29904,2.25,;-1.29904,3.75,;-2.59808,4.5,;0,1.5,;0,0,;1.29904,-0.75,;2.59808,0,),atomProp:0.dummyLabel.Z:3.dummyLabel.J''| | <r>Z</r>C1O<r>J''</r>(O)(NN)C(CC)CC1CC | [
[
-1.29904,
-2.25
],
[
-1.29904,
-0.75
],
[
-2.59808,
0
],
[
-2.59808,
1.5
],
[
-3.11111,
2.90954
],
[
-4.07529,
1.23953
],
[
-5.03947,
2.38859
],
[
-1.29904,
2.25
],
[
-1.29904,
3.75
],
[
-2.59808,
4... | [
{
"bbox": [
0.0439453125,
0.759765625,
0.9052734375,
0.78125
],
"text": "in which Z is selected from the group consisting of a C3-C8 alkyl group, cyclopropyl, Cl, C1-4-alkoxy"
},
{
"bbox": [
0.35546875,
0.48828125,
0.375,
0.509765625
],
"te... | |
2,689,751 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2689751.png | in which
Rv represents CH, C, and N,
Y56 is selected from the group consisting of Chlorine, a Lithium atom, a Potassium atom, and Potassium,
G3 is a 6-membered heteroaryl ring having 1 or 2 nitrogen atoms. | <markush><cxsmi>*CC1CC(O)C*C1C(N=C)=C1c2cc[nH]c2*=CN1N |(-1.01,-7.5,;-1.01,-6,;0.28904,-5.25,;1.58808,-6,;2.88711,-5.25,;4.18615,-6,;2.88711,-3.75,;1.58808,-3,;0.28904,-3.75,;-1.01,-3,;-2.30904,-3.75,;-2.30904,-5.25,;-1.01,-1.5,;0.29,-0.75,;1.72,-1.21,;2.6,0,;1.72,1.21,;0.29,0.75,;-1.01,1.5,;-2.31,0.75,;-2.31,-0.75,;-3... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 24 0 0 0
M V30 BEGIN ATOM
M V30 1 C -2.309040 -5.250000 0.000000 0
M V30 2 N -2.309040 -3.750000 0.000000 0
M V30 3 C -1.010000 -3.000000 0.000000 0
M V30 4 C -1.010000 -1.500000 0.000000 0
M V30 5 C 0.290000 -0.75... | C=NC(=C1c2cc[nH]c2N=CN1N)C1CCC(O)CC1CC |$;;;;;;;;;Rv;;;;;G3;;;;;;;Y56$| | *CC1CC(O)C*C1C(N=C)=C1c2cc[nH]c2*=CN1N |(-1.01,-7.5,;-1.01,-6,;0.28904,-5.25,;1.58808,-6,;2.88711,-5.25,;4.18615,-6,;2.88711,-3.75,;1.58808,-3,;0.28904,-3.75,;-1.01,-3,;-2.30904,-3.75,;-2.30904,-5.25,;-1.01,-1.5,;0.29,-0.75,;1.72,-1.21,;2.6,0,;1.72,1.21,;0.29,0.75,;-1.01,1.5,;-2.31,0.75,;-2.31,-0.75,;-3.60892,-1.50021,... | <r>Y56</r>CC1CC(O)C<r>G3</r>C1C(N=C)=C1c2cc[nH]c2<r>Rv</r>=CN1N | [
[
-1.01,
-7.5
],
[
-1.01,
-6
],
[
0.28904,
-5.25
],
[
1.58808,
-6
],
[
2.88711,
-5.25
],
[
4.18615,
-6
],
[
2.88711,
-3.75
],
[
1.58808,
-3
],
[
0.28904,
-3.75
],
[
-1.01,
-3
],
[
-2.30904,
... | [
{
"bbox": [
0.609375,
0.3896484375,
0.6396484375,
0.416015625
],
"text": "G3"
},
{
"bbox": [
0.052734375,
0.828125,
0.95703125,
0.865234375
],
"text": "Y56 is selected from the group consisting of Chlorine, a Lithium at-"
},
{
"bbox... | |
2,306,239 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/dataset/mdu_3006_aug/page_images/2306239.png | "The described composition encompasses a novel compound, designated as X, which is characterized by the presence of atoms A, B, and C, in a specific arrangement. Compound X exhibits unique chemical properties due to the formation of bonds between these atoms, as detailed in the bonding scheme provided herein." | <markush><cxsmi>CCOP(=S)(Nc1c(C)cc(C)cc1C)OCC |(-7.79507,1.50104,;-6.49615,0.75083,;-5.19699,1.50062,;-3.89808,0.75042,;-4.86244,-0.3985,;-2.59892,1.50021,;-1.3,0.75,;0,1.5,;0,3,;1.3,0.75,;1.3,-0.75,;2.59892,-1.50021,;0,-1.5,;-1.3,-0.75,;-2.59892,-1.50021,;-2.93408,-0.3988,;-3.44733,-1.80826,;-4.92459,-2.0685,)|</cxsmi... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 18 0 0 0
M V30 BEGIN ATOM
M V30 1 C -7.795070 1.501040 0.000000 0
M V30 2 C -6.496150 0.750830 0.000000 0
M V30 3 O -5.196990 1.500620 0.000000 0
M V30 4 P -3.898080 0.750420 0.000000 0
M V30 5 S -4.862440 -0.39850... | CCOP(=S)(NC1=C(C)C=C(C)C=C1C)OCC |$;;;;;;;;;;;;;;;;;$| | CCOP(=S)(Nc1c(C)cc(C)cc1C)OCC |(-7.79507,1.50104,;-6.49615,0.75083,;-5.19699,1.50062,;-3.89808,0.75042,;-4.86244,-0.3985,;-2.59892,1.50021,;-1.3,0.75,;0,1.5,;0,3,;1.3,0.75,;1.3,-0.75,;2.59892,-1.50021,;0,-1.5,;-1.3,-0.75,;-2.59892,-1.50021,;-2.93408,-0.3988,;-3.44733,-1.80826,;-4.92459,-2.0685,)| | CCOP(=S)(Nc1c(C)cc(C)cc1C)OCC | [
[
-7.79507,
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],
[
-6.49615,
0.75083
],
[
-5.19699,
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],
[
-3.89808,
0.75042
],
[
-4.86244,
-0.3985
],
[
-2.59892,
1.50021
],
[
-1.3,
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],
[
0,
1.5
],
[
0,
3
],
[
1.3,
0.75
],
[
... | [
{
"bbox": [
0.0498046875,
0.728515625,
0.826171875,
0.763671875
],
"text": "gnated as X, which is characterized by the presence of atoms"
},
{
"bbox": [
0.046875,
0.80078125,
0.857421875,
0.8369140625
],
"text": "nique chemical properties d... | |
619,246 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/619246.png | wherein, in the Formulas 5-6 to 9-7,
Rv is selected from the group consisting of a 6-membered heteocyclic group, saturated ring containing at least one heteroatom, aryl group, or an amido group, J6 is independently selected from Silicon, or Selenium, U5 is selected from the group consisting of C or N, B2 is C=O, X9 is... | <markush><cxsmi>*C(C(F)*([2H])*(F)C(F)*(F)CCF)C(F)C(F)**(=O)(=O)[O-] |(7.57356,2.8726,;7.57356,4.3726,;6.27452,5.1226,;6.27452,6.6226,;4.97548,4.3726,;4.97548,2.8726,;3.67644,5.1226,;3.67644,6.6226,;2.3774,4.3726,;2.3774,2.8726,;1.07837,5.1226,;1.07837,6.6226,;-0.22067,4.3726,;-1.51971,5.1226,;-2.81875,4.3726,;8.8726,5... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 23 0 0 0
M V30 BEGIN ATOM
M V30 1 O 13.519710 5.671630 0.000000 0
M V30 2 J6 12.769710 4.372600 0.000000 0
M V30 3 O 12.019710 3.073560 0.000000 0
M V30 4 O 14.068750 3.622600 0.000000 0 CHG=-1
M V30 5 B2 11.470670... | O=S(=O)([O-])CC(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)CCF |$;J6;;;B₂;;;;;;Rv;;;U5;D;D99;;;;X₉;;;;$| | *C(C(F)*([2H])*(F)C(F)*(F)CCF)C(F)C(F)**(=O)(=O)[O-] |(7.57356,2.8726,;7.57356,4.3726,;6.27452,5.1226,;6.27452,6.6226,;4.97548,4.3726,;4.97548,2.8726,;3.67644,5.1226,;3.67644,6.6226,;2.3774,4.3726,;2.3774,2.8726,;1.07837,5.1226,;1.07837,6.6226,;-0.22067,4.3726,;-1.51971,5.1226,;-2.81875,4.3726,;8.8726,5.1226,;8.8726,6.... | <r>Rv</r>C(C(F)<r>U5</r>([2H])<r>D99</r>(F)C(F)<r>X9</r>(F)CCF)C(F)C(F)<r>B2</r><r>J6</r>(=O)(=O)[O-] | [
[
7.57356,
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],
[
7.57356,
4.3726
],
[
6.27452,
5.1226
],
[
6.27452,
6.6226
],
[
4.97548,
4.3726
],
[
4.97548,
2.8726
],
[
3.67644,
5.1226
],
[
3.67644,
6.6226
],
[
2.3774,
4.3726
],
[
2.3774,
2.... | [
{
"bbox": [
0.580078125,
0.2197265625,
0.58984375,
0.2333984375
],
"text": "F"
},
{
"bbox": [
0.498046875,
0.2197265625,
0.5078125,
0.2333984375
],
"text": "F"
},
{
"bbox": [
0.705078125,
0.33984375,
0.71484375,
... | |
2,047,376 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2047376.png | <markush><cxsmi>CCOc1cc(C(=O)N2CCOc3c(F)cccc3C2)on1 |(11.0864,3.2568,;9.75521,2.56544,;8.49089,3.37258,;7.15972,2.68122,;5.81979,3.35546,;4.7706,2.29377,;3.28786,2.52065,;2.74297,3.91819,;2.35,1.35,;3,0,;2.35,-1.35,;0.89,-1.69,;-0.28,-0.75,;-1.58,-1.5,;-1.58,-3,;-2.88,-0.75,;-2.88,0.75,;-1.58,1.5,;-0.28,0.75,;0.89,1.69... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 24 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.086380 3.256800 0.000000 0
M V30 2 C 9.755210 2.565440 0.000000 0
M V30 3 O 8.490890 3.372580 0.000000 0
M V30 4 C 7.159720 2.681220 0.000000 0
M V30 5 N 6.941280 1.201500 0.0... | CCOC1=NOC(C(=O)N2CCOC3=C(C=CC=C3F)C2)=C1 |$;;;;;;;;;;;;;;;;;;;;;$| | CCOc1cc(C(=O)N2CCOc3c(F)cccc3C2)on1 |(11.0864,3.2568,;9.75521,2.56544,;8.49089,3.37258,;7.15972,2.68122,;5.81979,3.35546,;4.7706,2.29377,;3.28786,2.52065,;2.74297,3.91819,;2.35,1.35,;3,0,;2.35,-1.35,;0.89,-1.69,;-0.28,-0.75,;-1.58,-1.5,;-1.58,-3,;-2.88,-0.75,;-2.88,0.75,;-1.58,1.5,;-0.28,0.75,;0.89,1.69,;5.45592,0.9637... | CCOc1cc(C(=O)N2CCOc3c(F)cccc3C2)on1 | [
[
11.0864,
3.2568
],
[
9.75521,
2.56544
],
[
8.49089,
3.37258
],
[
7.15972,
2.68122
],
[
5.81979,
3.35546
],
[
4.7706,
2.29377
],
[
3.28786,
2.52065
],
[
2.74297,
3.91819
],
[
2.35,
1.35
],
[
3,
0
]... | [
{
"bbox": [
0.4033203125,
0.2666015625,
0.41796875,
0.2841796875
],
"text": "O"
},
{
"bbox": [
0.7763671875,
0.30078125,
0.7900390625,
0.3193359375
],
"text": "O"
},
{
"bbox": [
0.5791015625,
0.45703125,
0.59375,
... | ||
714,398 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/714398.png | wherein, in Chemical Formula 8-5 to Chemical Formula 8-5,
V9 represents a hydrocarbon group and an electron withdrawing group, R9 is selected from the group consisting of N-acyl, O, NH and N-aryl, L represents O-aryl, a halogen atom, F, and CF3, K34 represents O-, R0 is Geminal N,N,N',N'-diamine (secondary). | <markush><cxsmi>*=*(=O)(c1ccccc1)C(C[NH3+])c1[9*]cc(C(F)(F)F)cc1.*C.*C.COC(=N)N(C)C |(9.50841,8.54859,;8.54423,7.39952,;7.58005,8.54859,;9.84327,6.64952,;11.1432,7.39973,;12.4433,6.64994,;12.4435,5.14994,;11.1436,4.39973,;9.84351,5.14952,;7.24519,6.64952,;7.24519,5.14952,;8.54423,4.39952,;5.94615,7.39952,;5.94615,8.899... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 33 31 0 0 0
M V30 BEGIN ATOM
M V30 1 N 8.544230 4.399520 0.000000 0 CHG=1
M V30 2 C 7.245190 5.149520 0.000000 0
M V30 3 C 7.245190 6.649520 0.000000 0
M V30 4 C 5.946150 7.399520 0.000000 0
M V30 5 R# 5.946150 8.8995... | [NH3+]CC(C1=CC=C(C(F)(F)F)C=C1)S(=O)(=O)C1=CC=CC=C1.COC(=N)N(C)C.CC.CC |$;;;;R9;;;;;;;;;R0;K34;;;;;;;;;;;;;;;;L;;V9$,m:22:4.5.6.11.12.3,m:29:17.18.19.20.21.16,m:31:17.18.19.20.21.16| | *=*(=O)(c1ccccc1)C(C[NH3+])c1[9*]cc(C(F)(F)F)cc1.*C.*C.COC(=N)N(C)C |(9.50841,8.54859,;8.54423,7.39952,;7.58005,8.54859,;9.84327,6.64952,;11.1432,7.39973,;12.4433,6.64994,;12.4435,5.14994,;11.1436,4.39973,;9.84351,5.14952,;7.24519,6.64952,;7.24519,5.14952,;8.54423,4.39952,;5.94615,7.39952,;5.94615,8.89952,;4.64711,9.64... | <r>K34</r>=<r>R0</r>(=O)(c1ccccc1)C(C[NH3+])c1ccc(C(F)(F)F)c<r>R9</r>1.<r>L</r>C.<r>V9</r>C.COC(=N)N(C)C|m:26:12.13.14.15.20.21,m:23:3.4.5.6.7.8,m:25:3.4.5.6.7.8 | [
[
9.50841,
8.54859
],
[
8.54423,
7.39952
],
[
7.58005,
8.54859
],
[
9.84327,
6.64952
],
[
11.1432,
7.39973
],
[
12.4433,
6.64994
],
[
12.4435,
5.14994
],
[
11.1436,
4.39973
],
[
9.84351,
5.14952
],
[
7.24... | [
{
"bbox": [
0.2236328125,
0.33984375,
0.234375,
0.3544921875
],
"text": "F"
},
{
"bbox": [
0.3486328125,
0.2822265625,
0.373046875,
0.296875
],
"text": "N"
},
{
"bbox": [
0.5947265625,
0.623046875,
0.626953125,
... | |
1,227,909 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1227909.png | <markush><cxsmi>CCCN(CO)C(C)(C)O |(-5.52091,2.8125,;-4.22187,2.0625,;-2.92284,2.8125,;-1.6238,2.0625,;-1.6238,0.5625,;-0.32476,-0.1875,;-0.32476,2.8125,;0.42524,1.51346,;0.97428,3.5625,;-1.07476,4.11154,)|</cxsmi><stable></stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C -5.520910 2.812500 0.000000 0
M V30 2 C -4.221870 2.062500 0.000000 0
M V30 3 C -2.922840 2.812500 0.000000 0
M V30 4 N -1.623800 2.062500 0.000000 0
M V30 5 C -1.623800 0.562500 ... | CCCN(CO)C(C)(C)O |$;;;;;;;;;$| | CCCN(CO)C(C)(C)O |(-5.52091,2.8125,;-4.22187,2.0625,;-2.92284,2.8125,;-1.6238,2.0625,;-1.6238,0.5625,;-0.32476,-0.1875,;-0.32476,2.8125,;0.42524,1.51346,;0.97428,3.5625,;-1.07476,4.11154,)| | CCCN(CO)C(C)(C)O | [
[
-5.52091,
2.8125
],
[
-4.22187,
2.0625
],
[
-2.92284,
2.8125
],
[
-1.6238,
2.0625
],
[
-1.6238,
0.5625
],
[
-0.32476,
-0.1875
],
[
-0.32476,
2.8125
],
[
0.42524,
1.51346
],
[
0.97428,
3.5625
],
[
-1.074... | [
{
"bbox": [
0.74609375,
0.767578125,
0.837890625,
0.8203125
],
"text": "O"
},
{
"bbox": [
0.56640625,
0.458984375,
0.6103515625,
0.509765625
],
"text": "N"
},
{
"bbox": [
0.5927734375,
0.1767578125,
0.6845703125,
... | ||
2,705,435 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2705435.png | wherein:
J45 is independently selected from CH, C, or N;
E1 is CH and N;
Q4 is Tin and Germanium;
M60 represents C, N and CH;
Rt represents N-alkyl;
B60 is divalent linking group, a 6-membered heteroaryl ring having 1 or 2 nitrogen atoms, O- or a single bond;
E2 is selected from S, and oxygen;
T8 is selected from the ... | <markush><cxsmi>**c1cc*(CC):*c1CON1C*(**(=O)OC[5*])*/*(=*\O)C1=O |(-6.49519,6.75,;-5.19615,6,;-3.89711,6.75,;-3.89711,8.25,;-2.59808,9,;-1.29904,8.25,;0,9,;0,10.5,;-1.29904,6.75,;-2.59808,6,;-2.59808,4.5,;-1.29904,3.75,;-1.29904,2.25,;0,1.5,;0,0,;1.29904,-0.75,;2.59808,0,;2.59808,1.5,;3.89711,-0.75,;5.19615,0,;6.49519,... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 28 0 0 0
M V30 BEGIN ATOM
M V30 1 R# 6.495190 -0.750000 0.000000 0 MASS=5 RGROUPS=(1 5)
M V30 2 C 5.196150 -0.000000 0.000000 0
M V30 3 O 3.897110 -0.750000 0.000000 0
M V30 4 D4 2.598080 -0.000000 0.000000 0
M V30... | CCOC(=O)CC1CN(OCc2cc(CC)ccc2CC)C(=O)C(=NO)S1 |$R5;;;D4;;Rt;M₆₀;;;;;;B60;J45;;;;;;L85;T8;;;Q4;E1;;E₂$| | **c1cc*(CC):*c1CON1C*(**(=O)OC[5*])*/*(=*\O)C1=O |(-6.49519,6.75,;-5.19615,6,;-3.89711,6.75,;-3.89711,8.25,;-2.59808,9,;-1.29904,8.25,;0,9,;0,10.5,;-1.29904,6.75,;-2.59808,6,;-2.59808,4.5,;-1.29904,3.75,;-1.29904,2.25,;0,1.5,;0,0,;1.29904,-0.75,;2.59808,0,;2.59808,1.5,;3.89711,-0.75,;5.19615,0,;6.49519,-0.75,;-1.29904,... | <r>T8</r><r>L85</r>c1cc<r>J45</r>(CC):<r>B60</r>c1CON1C<r>M60</r>(<r>Rt</r><r>D4</r>(=O)OC<r>R5</r>)<r>E2</r>/<r>Q4</r>(=<r>E1</r>\O)C1=O | [
[
-6.49519,
6.75
],
[
-5.19615,
6
],
[
-3.89711,
6.75
],
[
-3.89711,
8.25
],
[
-2.59808,
9
],
[
-1.29904,
8.25
],
[
0,
9
],
[
0,
10.5
],
[
-1.29904,
6.75
],
[
-2.59808,
6
],
[
-2.59808,
4.... | [
{
"bbox": [
0.17578125,
0.595703125,
0.23828125,
0.611328125
],
"text": "wherein:"
},
{
"bbox": [
0.587890625,
0.4736328125,
0.6044921875,
0.4892578125
],
"text": "Rt"
},
{
"bbox": [
0.3359375,
0.2099609375,
0.3593... | |
2,431,077 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2431077.png | wherein, in Chemical Formula 5-0 to Chemical Formula 2-6,
Ro represents —SO2;
L41 represents halo or halogen-substituted phenyl;
B3 is selected from the group consisting of O-, or -O-CO-O-;
R0 represents 1-5-halogeno-C1-4-alkyl;
R represents as defined above. | <markush><cxsmi>*C.*C(*)(C)*OC(=O)O*c1ccccc1 |(12.3934,4.41421,;11.4932,2.8555,;0.75,2.25146,;2.04916,3.00125,;2.79895,1.70209,;1.29937,4.30041,;3.34832,3.75104,;4.64723,3.00083,;5.94639,3.75062,;5.94663,5.25062,;7.24531,3.00042,;8.54447,3.75021,;9.84339,3,;11.1434,3.75,;12.4434,3,;12.4434,1.5,;11.1434,0.75,;9.84339,1.... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 0 0 0
M V30 BEGIN ATOM
M V30 1 R# 0.750000 2.251460 0.000000 0 RGROUPS=(1 0)
M V30 2 C 2.049160 3.001250 0.000000 0
M V30 3 C 1.299370 4.300410 0.000000 0
M V30 4 L41 2.798950 1.702090 0.000000 0
M V30 5 B3 3.34... | CC(C)(C)OOC(=O)OCC1=CC=CC=C1.CC |$R0;;;L41;B3;;;;;Ro;;;;;;;;R$,m:16:10.15.14.13.12.11| | *C.*C(*)(C)*OC(=O)O*c1ccccc1 |(12.3934,4.41421,;11.4932,2.8555,;0.75,2.25146,;2.04916,3.00125,;2.79895,1.70209,;1.29937,4.30041,;3.34832,3.75104,;4.64723,3.00083,;5.94639,3.75062,;5.94663,5.25062,;7.24531,3.00042,;8.54447,3.75021,;9.84339,3,;11.1434,3.75,;12.4434,3,;12.4434,1.5,;11.1434,0.75,;9.84339,1.5,),atomProp:0.d... | <r>R</r>C.<r>R0</r>C(<r>L41</r>)(C)<r>B3</r>OC(=O)O<r>Ro</r>c1ccccc1|m:1:12.13.14.15.16.17 | [
[
12.3934,
4.41421
],
[
11.4932,
2.8555
],
[
0.75,
2.25146
],
[
2.04916,
3.00125
],
[
2.79895,
1.70209
],
[
1.29937,
4.30041
],
[
3.34832,
3.75104
],
[
4.64723,
3.00083
],
[
5.94639,
3.75062
],
[
5.94663,... | [
{
"bbox": [
0.5458984375,
0.2099609375,
0.5751953125,
0.248046875
],
"text": "O"
},
{
"bbox": [
0.0478515625,
0.8740234375,
0.603515625,
0.9130859375
],
"text": "R0 represents 1-5-halogeno-C1-4-alkyl;"
},
{
"bbox": [
0.3564453... | |
772,830 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/772830.png | 0: R8 is selected from oxygen, and O-. 1: J represents -CO-O-. 2: Ro represents a Germanium atom, Germanium, and Tin. | <markush><cxsmi>CON=CC(=O)*O[8*]*(F)(F)F |(2.83582,5.38726,;1.53678,6.13726,;0.23774,5.38726,;-1.0613,6.13726,;-2.36034,5.38726,;-2.36034,3.88726,;-3.65937,6.13726,;-4.95841,5.38726,;-6.25745,6.13726,;-7.55649,5.38726,;-8.30649,6.6863,;-8.85553,4.63726,;-6.80649,4.08822,),atomProp:6.dummyLabel.J:8.dummyLabel.R8:9.dummy... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 12 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.835820 5.387260 0.000000 0
M V30 2 O 1.536780 6.137260 0.000000 0
M V30 3 N 0.237740 5.387260 0.000000 0
M V30 4 C -1.061300 6.137260 0.000000 0
M V30 5 C -2.360340 5.387260 0.... | CON=CC(=O)NOCC(F)(F)F |$;;;;;;J;;R8;Ro;;;$| | CON=CC(=O)*O[8*]*(F)(F)F |(2.83582,5.38726,;1.53678,6.13726,;0.23774,5.38726,;-1.0613,6.13726,;-2.36034,5.38726,;-2.36034,3.88726,;-3.65937,6.13726,;-4.95841,5.38726,;-6.25745,6.13726,;-7.55649,5.38726,;-8.30649,6.6863,;-8.85553,4.63726,;-6.80649,4.08822,),atomProp:6.dummyLabel.J:8.dummyLabel.R8:9.dummyLabel.Ro,w:1.1| | CON=CC(=O)<r>J</r>O<r>R8</r><r>Ro</r>(F)(F)F | [
[
2.83582,
5.38726
],
[
1.53678,
6.13726
],
[
0.23774,
5.38726
],
[
-1.0613,
6.13726
],
[
-2.36034,
5.38726
],
[
-2.36034,
3.88726
],
[
-3.65937,
6.13726
],
[
-4.95841,
5.38726
],
[
-6.25745,
6.13726
],
[
... | [
{
"bbox": [
0.1220703125,
0.37890625,
0.1298828125,
0.3896484375
],
"text": "F"
},
{
"bbox": [
0.1494140625,
0.27734375,
0.158203125,
0.2890625
],
"text": "F"
},
{
"bbox": [
0.185546875,
0.337890625,
0.2041015625,
... | |
1,975,393 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1975393.png | wherein, in the Formulas X to IV,
R8 represents halogen, C1-C6 alkyl, a group represented by the formula (2), a substituted or unsubstituted arylamino group, a group other than the at least one of R1 and R2, O-alkyl, an alkyl group having from 1 to 5 carbon atoms, hydrogen, sulfonate, or amido. | <markush><cxsmi>[8*]C.[NH2+]=C1C#CC2C=CC(NC=O)=C/C2=C\C=C/1 |(7.32751,0.52239,;7.89453,2.23076,;8.88325,0,;8.41969,1.42657,;6.98969,1.89657,;5.55969,1.42657,;4.67969,2.64657,;3.18766,2.80194,;2.57737,4.17281,;3.45997,5.38638,;2.85082,6.75712,;1.35915,6.91496,;0.75,8.2857,;4.95218,5.22815,;5.55969,3.85657,;6.98969,3.396... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 18 0 0 0
M V30 BEGIN ATOM
M V30 1 N 8.883250 0.000000 0.000000 0 CHG=1
M V30 2 C 8.419690 1.426570 0.000000 0
M V30 3 C 6.989690 1.896570 0.000000 0
M V30 4 C 5.559690 1.426570 0.000000 0
M V30 5 C 4.679690 2.64657... | [NH2+]=C1C#CC2C=CC(NC=O)=CC2=CC=C1.CC |$;;;;;;;;;;;;;;;;;R8$,m:16:1.15.14.13.12.4.3.2| | [8*]C.[NH2+]=C1C#CC2C=CC(NC=O)=C/C2=C\C=C/1 |(7.32751,0.52239,;7.89453,2.23076,;8.88325,0,;8.41969,1.42657,;6.98969,1.89657,;5.55969,1.42657,;4.67969,2.64657,;3.18766,2.80194,;2.57737,4.17281,;3.45997,5.38638,;2.85082,6.75712,;1.35915,6.91496,;0.75,8.2857,;4.95218,5.22815,;5.55969,3.85657,;6.98969,3.39657,;8.41969,3.85... | <r>R8</r>C.[NH2+]=C1C#CC2C=CC(NC=O)=C/C2=C\C=C/1|m:1:3.4.5.6.14.15.16.17 | [
[
7.32751,
0.52239
],
[
7.89453,
2.23076
],
[
8.88325,
0
],
[
8.41969,
1.42657
],
[
6.98969,
1.89657
],
[
5.55969,
1.42657
],
[
4.67969,
2.64657
],
[
3.18766,
2.80194
],
[
2.57737,
4.17281
],
[
3.45997,
... | [
{
"bbox": [
0.0478515625,
0.7216796875,
0.4287109375,
0.740234375
],
"text": "wherein, in the Formulas X to IV,"
},
{
"bbox": [
0.1748046875,
0.1337890625,
0.189453125,
0.1513671875
],
"text": "O"
},
{
"bbox": [
0.044921875,
... | |
2,938,239 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2938239.png | wherein
X27, or U3 are independently a 6-membered heteroaryl ring having 1 or 2 nitrogen atoms; each of K7, U3, and X27 is independendly any suitable mesogenic group, N-aryl, C=O, or a ester bond; Rs is selected from the group consisting of Se, as defined in claim 1, a hydrocarbon group, or a ester bond. | <markush><cxsmi>*=C*N=S(C)(=O)N(CC=*)Cc1ccc(OC)cc1*C |(-10.3932,1.50146,;-9.09423,0.75125,;-7.79507,1.50104,;-6.49615,0.75083,;-5.19699,1.50062,;-4.23263,2.64954,;-6.16099,2.64985,;-3.89808,0.75042,;-3.89832,-0.74958,;-5.19747,-1.49938,;-5.19772,-2.99938,;-2.59892,1.50021,;-1.3,0.75,;-1.3,-0.75,;0,-1.5,;1.3,-0.75,;2.59... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 0 0 0
M V30 BEGIN ATOM
M V30 1 X27 -10.393150 1.501460 0.000000 0
M V30 2 C -9.094230 0.751250 0.000000 0
M V30 3 Rs -7.795070 1.501040 0.000000 0
M V30 4 N -6.496150 0.750830 0.000000 0
M V30 5 S -5.196990 1.50... | C=CCN=S(C)(=O)N(CC=C)CC1=C(OC)C=C(OC)C=C1 |$X₂₇;;Rs;;;;;;;;U3;;;;K7;;;;;;;$| | *=C*N=S(C)(=O)N(CC=*)Cc1ccc(OC)cc1*C |(-10.3932,1.50146,;-9.09423,0.75125,;-7.79507,1.50104,;-6.49615,0.75083,;-5.19699,1.50062,;-4.23263,2.64954,;-6.16099,2.64985,;-3.89808,0.75042,;-3.89832,-0.74958,;-5.19747,-1.49938,;-5.19772,-2.99938,;-2.59892,1.50021,;-1.3,0.75,;-1.3,-0.75,;0,-1.5,;1.3,-0.75,;2.59892,-1.50021,;3.... | <r>X27</r>=C<r>Rs</r>N=S(C)(=O)N(CC=<r>U3</r>)Cc1ccc(OC)cc1<r>K7</r>C | [
[
-10.3932,
1.50146
],
[
-9.09423,
0.75125
],
[
-7.79507,
1.50104
],
[
-6.49615,
0.75083
],
[
-5.19699,
1.50062
],
[
-4.23263,
2.64954
],
[
-6.16099,
2.64985
],
[
-3.89808,
0.75042
],
[
-3.89832,
-0.74958
],
... | [
{
"bbox": [
0.5,
0.4296875,
0.509765625,
0.439453125
],
"text": "O"
},
{
"bbox": [
0.048828125,
0.6494140625,
0.955078125,
0.6669921875
],
"text": "X27, or U3 are independently a 6-membered heteroaryl ring having 1 or 2 nitrogen atoms; each... | |
2,142,703 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2142703.png | wherein, in Chemical Formula 9-1 to Chemical Formula (IX),
X is 13, 17, 19 and 20;
V is 9;
R'' represents N,N-Hydrazone (ketone), N,N''-Carboximidohydrazide (N'-ethylidene) or pharmaceutically active salts of carboxylic acids of formula I. | <markush><cxsmi>C*(C)(C)P(C)(=S)CP(C)(=S)C(C)(C)C |(-0.59774,5.32653,;-0.59774,3.82653,;-2.09774,3.82653,;-0.59774,2.32653,;0.90226,3.82653,;2.3118,4.33956,;0.64179,5.30374,;1.65226,2.52749,;3.63226,2.52749,;5.0418,3.04052,;3.37179,4.0047,;4.38226,1.22845,;5.6813,1.97845,;3.08322,0.47845,;5.13226,-0.07059,),atomProp:1.... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 14 2 0 0
M V30 BEGIN ATOM
M V30 1 C 5.681300 1.978450 0.000000 0
M V30 2 C 4.382260 1.228450 0.000000 0
M V30 3 C 3.083220 0.478450 0.000000 0
M V30 4 C 5.132260 -0.070590 0.000000 0
M V30 5 P 3.632260 2.527490 0.0... | CC(C)(C)P(C)(=S)CP(C)(=S)C(C)(C)C |$;;;;;;;;;;;R'';;;$,Sg:n:13:X:ht,Sg:n:10:V:ht| | C*(C)(C)P(C)(=S)CP(C)(=S)C(C)(C)C |(-0.59774,5.32653,;-0.59774,3.82653,;-2.09774,3.82653,;-0.59774,2.32653,;0.90226,3.82653,;2.3118,4.33956,;0.64179,5.30374,;1.65226,2.52749,;3.63226,2.52749,;5.0418,3.04052,;3.37179,4.0047,;4.38226,1.22845,;5.6813,1.97845,;3.08322,0.47845,;5.13226,-0.07059,),atomProp:1.dummyLabel.R'',,... | C<r>R''</r>(C)(C)P(C)(=S)CP(C)(=S)C(C)(C)C|Sg:n:2:X:ht,Sg:n:6:V:ht | [
[
-0.59774,
5.32653
],
[
-0.59774,
3.82653
],
[
-2.09774,
3.82653
],
[
-0.59774,
2.32653
],
[
0.90226,
3.82653
],
[
2.3118,
4.33956
],
[
0.64179,
5.30374
],
[
1.65226,
2.52749
],
[
3.63226,
2.52749
],
[
5... | [
{
"bbox": [
0.4921875,
0.248046875,
0.5048828125,
0.2607421875
],
"text": "V"
},
{
"bbox": [
0.37109375,
0.2978515625,
0.419921875,
0.3359375
],
"text": "R''"
},
{
"bbox": [
0.3076171875,
0.3427734375,
0.3203125,
... | |
3,238,580 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/3238580.png | in which Rr is 1-5-halogeno-C1-4-alkoxy, a straight or branched chain C2-C4 alkylene, an acyl group and C1-C4alkyl aryl
m is 19, or 20
X2 is CH, N and C
R is CH, and N
R1 is a 6-membered heteroaryl ring having 1 or 2 nitrogen atoms, spacer groups hav... | <markush><cxsmi>*[1*]c1c(Nc2[nH]nc(N=C)*2C#*)cc(CC)c(CC)c1Cl |(-3.02638,-2.41099,;-3.02686,-0.91099,;-1.72807,-0.16057,;-1.72831,1.33942,;-3.02734,2.08942,;-4.32638,1.33942,;-4.48318,-0.15236,;-5.9504,-0.46423,;-6.7004,0.83481,;-8.19218,0.99161,;-9.07386,-0.22192,;-5.6967,1.94953,;-6.00857,3.41675,;-6.32044,4.88397,;-0... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 24 1 0 0
M V30 BEGIN ATOM
M V30 1 C -9.073860 -0.221920 0.000000 0
M V30 2 N -8.192180 0.991610 0.000000 0
M V30 3 C -6.700400 0.834810 0.000000 0
M V30 4 N -5.950400 -0.464230 0.000000 0
M V30 5 N -4.483180 -0.152... | C=Nc1n[nH]c(Nc2cc(CC)c(CC)c(Cl)c2CC)c1C#N |$;;;;;;;;;;;;;;;;;;R1;Rr;R;;X2$,Sg:n:18,19:m:ht| | *[1*]c1c(Nc2[nH]nc(N=C)*2C#*)cc(CC)c(CC)c1Cl |(-3.02638,-2.41099,;-3.02686,-0.91099,;-1.72807,-0.16057,;-1.72831,1.33942,;-3.02734,2.08942,;-4.32638,1.33942,;-4.48318,-0.15236,;-5.9504,-0.46423,;-6.7004,0.83481,;-8.19218,0.99161,;-9.07386,-0.22192,;-5.6967,1.94953,;-6.00857,3.41675,;-6.32044,4.88397,;-0.42843,2.08963,;... | <r>Rr</r><r>R1</r>c1c(Nc2[nH]nc(N=C)<r>R</r>2C#<r>X2</r>)cc(CC)c(CC)c1Cl|Sg:n:1,0:m:ht | [
[
-3.02638,
-2.41099
],
[
-3.02686,
-0.91099
],
[
-1.72807,
-0.16057
],
[
-1.72831,
1.33942
],
[
-3.02734,
2.08942
],
[
-4.32638,
1.33942
],
[
-4.48318,
-0.15236
],
[
-5.9504,
-0.46423
],
[
-6.7004,
0.83481
],
... | [
{
"bbox": [
0.3603515625,
0.4638671875,
0.3828125,
0.4833984375
],
"text": "Rr"
},
{
"bbox": [
0.2890625,
0.35546875,
0.3154296875,
0.369140625
],
"text": "N"
},
{
"bbox": [
0.0498046875,
0.7783203125,
0.3134765625... | |
3,033,778 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/dataset/mdu_3005_aug/page_images/3033778.png | In the Formulas 6-7 to 3-6, the integer Z is comprised within the range of 19 to 20. | <markush><cxsmi>C=[N+]([O-])CCN |(1.6238,1.6875,;0.32476,2.4375,;0.32476,3.9375,;-0.97428,1.6875,;-2.27332,2.4375,;-3.57235,1.6875,),Sg:n:4:Z:ht:::|</cxsmi><stable>Z:19-20</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 1 0 0
M V30 BEGIN ATOM
M V30 1 C 1.623800 1.687500 0.000000 0
M V30 2 N 0.324760 2.437500 0.000000 0 CHG=1
M V30 3 O 0.324760 3.937500 0.000000 0 CHG=-1
M V30 4 C -0.974280 1.687500 0.000000 0
M V30 5 C -2.273320 ... | C=[N+]([O-])CCN |$;;;;;$,Sg:n:4:Z:ht| | C=[N+]([O-])CCN |(1.6238,1.6875,;0.32476,2.4375,;0.32476,3.9375,;-0.97428,1.6875,;-2.27332,2.4375,;-3.57235,1.6875,),Sg:n:4:Z:ht:::| | C=[N+]([O-])CCN|Sg:n:4:Z:ht | [
[
1.6238,
1.6875
],
[
0.32476,
2.4375
],
[
0.32476,
3.9375
],
[
-0.97428,
1.6875
],
[
-2.27332,
2.4375
],
[
-3.57235,
1.6875
]
] | [
{
"bbox": [
0.76953125,
0.2060546875,
0.8173828125,
0.2431640625
],
"text": "O-1"
},
{
"bbox": [
0.76953125,
0.375,
0.818359375,
0.4189453125
],
"text": "N+1"
},
{
"bbox": [
0.259765625,
0.4697265625,
0.3447265625,... | |
2,148,630 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2148630.png | wherein
D9 represents N,N-Urea. | <markush><cxsmi>O=C(F)c1nc2*cccc2s1 |(4.85,1.29904,;4.1,0,;4.85,-1.29904,;2.6,0,;1.72,1.21,;0.29,0.75,;-1.01,1.5,;-2.31,0.75,;-2.31,-0.75,;-1.01,-1.5,;0.29,-0.75,;1.72,-1.21,),atomProp:6.dummyLabel.D9|</cxsmi><stable>D9:N,N-Urea</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 13 0 0 0
M V30 BEGIN ATOM
M V30 1 O 4.850000 1.299040 0.000000 0
M V30 2 C 4.100000 -0.000000 0.000000 0
M V30 3 F 4.850000 -1.299040 0.000000 0
M V30 4 C 2.600000 0.000000 0.000000 0
M V30 5 N 1.720000 1.210000 0.... | O=C(F)C1=NC2=CC=CC=C2S1 |$;;;;;;D9;;;;;$| | O=C(F)c1nc2*cccc2s1 |(4.85,1.29904,;4.1,0,;4.85,-1.29904,;2.6,0,;1.72,1.21,;0.29,0.75,;-1.01,1.5,;-2.31,0.75,;-2.31,-0.75,;-1.01,-1.5,;0.29,-0.75,;1.72,-1.21,),atomProp:6.dummyLabel.D9| | O=C(F)c1nc2c(ccc<r>D9</r>2)s1 | [
[
4.85,
1.29904
],
[
4.1,
0
],
[
4.85,
-1.29904
],
[
2.6,
0
],
[
1.72,
1.21
],
[
0.29,
0.75
],
[
0.29,
-0.75
],
[
-1.01,
-1.5
],
[
-2.31,
-0.75
],
[
-2.31,
0.75
],
[
-1.01,
1.5
],
[
... | [
{
"bbox": [
0.5302734375,
0.177734375,
0.578125,
0.23828125
],
"text": "N"
},
{
"bbox": [
0.0439453125,
0.841796875,
0.34375,
0.8759765625
],
"text": "D9 represents N,N-Urea."
},
{
"bbox": [
0.044921875,
0.7998046875,
... | |
11,492 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/11492.png | wherein, in Chemical Formula 2-5 to Chemical Formula 7-1,
J5, or R'' are independently N-alkyl and sulfur;
R'', L98, J5, and K47 are each independently of the other α-Hydroxy N-carboxamide;
R3, R5, or D0 each represent C9H19;
B14 represents C, or N;
G is 6 to 16;
x is an integer ranging from 18 to 19;
w is an integer ... | <markush><cxsmi>***1c(*C)c(*[5*])cc2c1N(C)*C(N(C)C)=C2CC.[3*]C |(10.0471,1.5,;8.74808,2.25,;8.74808,3.75,;10.0481,4.5,;11.347,3.74979,;12.6462,4.49958,;10.0481,6,;11.347,6.75021,;12.6462,6.00042,;8.74808,6.75,;7.44808,6,;7.44808,4.5,;6.14808,3.75,;6.14808,2.25,;4.84808,4.5,;4.84808,6,;3.54916,6.75021,;2.25,6.00042,;3.5... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 24 3 0 0
M V30 BEGIN ATOM
M V30 1 C 4.849040 9.000000 0.000000 0
M V30 2 C 6.148080 8.250000 0.000000 0
M V30 3 C 6.148080 6.750000 0.000000 0
M V30 4 C 4.848080 6.000000 0.000000 0
M V30 5 N 3.549160 6.750210 0.00... | CCC1=C(N(C)C)CN(C)c2c1cc(CC)c(CC)c2CC.CC |$;;;;;;;R'';;;;;;;K47;R5;;J5;;B14;L98;D0;;R3$,m:22:12.13.16.19.10.11,Sg:n:7:x:ht,Sg:n:3:w:ht,Sg:n:1:G:ht| | ***1c(*C)c(*[5*])cc2c1N(C)*C(N(C)C)=C2CC.[3*]C |(10.0471,1.5,;8.74808,2.25,;8.74808,3.75,;10.0481,4.5,;11.347,3.74979,;12.6462,4.49958,;10.0481,6,;11.347,6.75021,;12.6462,6.00042,;8.74808,6.75,;7.44808,6,;7.44808,4.5,;6.14808,3.75,;6.14808,2.25,;4.84808,4.5,;4.84808,6,;3.54916,6.75021,;2.25,6.00042,;3.5494,8.25021,;6.1... | <r>D0</r><r>L98</r><r>B14</r>1c(<r>J5</r>C)c(<r>K47</r><r>R5</r>)cc2c1N(C)<r>R''</r>C(N(C)C)=C2CC.<r>R3</r>C|Sg:n:14:x:ht,Sg:n:15:w:ht,Sg:n:20:G:ht,m:23:2.3.6.9.10.11 | [
[
10.0471,
1.5
],
[
8.74808,
2.25
],
[
8.74808,
3.75
],
[
10.0481,
4.5
],
[
11.347,
3.74979
],
[
12.6462,
4.49958
],
[
10.0481,
6
],
[
11.347,
6.75021
],
[
12.6462,
6.00042
],
[
8.74808,
6.75
],
[... | [
{
"bbox": [
0.76171875,
0.32421875,
0.796875,
0.3544921875
],
"text": "R3"
},
{
"bbox": [
0.0517578125,
0.76953125,
0.30859375,
0.7890625
],
"text": "B14 represents C, or N;"
},
{
"bbox": [
0.5087890625,
0.1923828125,
... | |
1,732,750 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1732750.png | e is a number from 15 to 18;
m is an integer of 13 to 14;
V9 represents oxygen;
Ri is independently selected from a hydrocarbon group, or a single bond;
P is a number from 15 to 17;
B7 represents N, C, or CH;
W44 represents CH and C. | <markush><cxsmi>OC(Cc1cc*(F)cc1)*1:*cc*n1 |(2.59808,0,;1.29904,-0.75,;1.29904,-2.25,;2.59808,-3,;2.59808,-4.5,;3.89711,-5.25,;5.19615,-4.5,;6.49519,-5.25,;5.19615,-3,;3.89711,-2.25,;0,0,;-1.29904,-0.75,;-2.59808,0,;-2.59808,1.5,;-1.29904,2.25,;0,1.5,),atomProp:6.dummyLabel.B7:10.dummyLabel.W44:11.dummyLabel.Ri:14.dummy... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 17 3 0 0
M V30 BEGIN ATOM
M V30 1 O 2.598080 -0.000000 0.000000 0
M V30 2 C 1.299040 -0.750000 0.000000 0
M V30 3 C 1.299040 -2.250000 0.000000 0
M V30 4 C 2.598080 -3.000000 0.000000 0
M V30 5 C 2.598080 -4.500000... | OC(CC1=CC=C(F)C=C1)C1=NC=CC=N1 |$;;;;;;B7;;;;W₄₄;;V9;;;Ri$,Sg:n:14:m:ht,Sg:n:8:P:ht,Sg:n:9:e:ht| | OC(Cc1cc*(F)cc1)*1:*cc*n1 |(2.59808,0,;1.29904,-0.75,;1.29904,-2.25,;2.59808,-3,;2.59808,-4.5,;3.89711,-5.25,;5.19615,-4.5,;6.49519,-5.25,;5.19615,-3,;3.89711,-2.25,;0,0,;-1.29904,-0.75,;-2.59808,0,;-2.59808,1.5,;-1.29904,2.25,;0,1.5,),atomProp:6.dummyLabel.B7:10.dummyLabel.W44:11.dummyLabel.Ri:14.dummyLabel.V9,,,,Sg:n... | OC(Cc1cc<r>B7</r>(F)cc1)<r>W44</r>1:<r>Ri</r>cc<r>V9</r>n1|Sg:n:12:m:ht,Sg:n:8:P:ht,Sg:n:9:e:ht | [
[
2.59808,
0
],
[
1.29904,
-0.75
],
[
1.29904,
-2.25
],
[
2.59808,
-3
],
[
2.59808,
-4.5
],
[
3.89711,
-5.25
],
[
5.19615,
-4.5
],
[
6.49519,
-5.25
],
[
5.19615,
-3
],
[
3.89711,
-2.25
],
[
0,... | [
{
"bbox": [
0.2255859375,
0.0439453125,
0.28125,
0.09375
],
"text": "V9"
},
{
"bbox": [
0.6591796875,
0.439453125,
0.671875,
0.455078125
],
"text": "e"
},
{
"bbox": [
0.12890625,
0.8671875,
0.421875,
0.891601... | |
1,761,956 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/dataset/mdu_3006_aug/page_images/1761956.png | In the provided Formulas 6-7 to 8, R52 encompasses 1-5-halogeno-C1-4-alkyl or OCH3, and K99 denotes CH; furthermore, R2 refers to either a straight or branched alkyl chain consisting of 1 to 4 carbon atoms. | <markush><cxsmi>[2*]c1ccc(CC)c([52*])c1/*=N/NC(=O)NC |(0.6482,-4.87583,;1.94735,-4.12604,;3.24639,-4.87604,;4.54591,-4.12521,;4.54639,-2.62438,;5.84555,-1.87458,;7.14447,-2.62479,;3.24735,-1.87438,;3.24711,-0.37438,;1.94784,-2.62521,;0.6488,-1.87521,;-0.65024,-2.62521,;-1.94928,-1.87521,;-3.24832,-2.62521,;-3.24832,-4.... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.144470 -2.624790 0.000000 0
M V30 2 C 5.845550 -1.874580 0.000000 0
M V30 3 C 4.546390 -2.624380 0.000000 0
M V30 4 C 4.545910 -4.125210 0.000000 0
M V30 5 C 3.246390 -4.876040... | CCc1ccc(Cl)c(C=NNC(=O)NC)c1Cl |$;;;;;;R2;;K99;;;;;;;;R52$| | [2*]c1ccc(CC)c([52*])c1/*=N/NC(=O)NC |(0.6482,-4.87583,;1.94735,-4.12604,;3.24639,-4.87604,;4.54591,-4.12521,;4.54639,-2.62438,;5.84555,-1.87458,;7.14447,-2.62479,;3.24735,-1.87438,;3.24711,-0.37438,;1.94784,-2.62521,;0.6488,-1.87521,;-0.65024,-2.62521,;-1.94928,-1.87521,;-3.24832,-2.62521,;-3.24832,-4.12521,;-4.54735,... | <r>R2</r>c1ccc(CC)c(<r>R52</r>)c1/<r>K99</r>=N/NC(=O)NC | [
[
0.6482,
-4.87583
],
[
1.94735,
-4.12604
],
[
3.24639,
-4.87604
],
[
4.54591,
-4.12521
],
[
4.54639,
-2.62438
],
[
5.84555,
-1.87458
],
[
7.14447,
-2.62479
],
[
3.24735,
-1.87438
],
[
3.24711,
-0.37438
],
[
... | [
{
"bbox": [
0.2568359375,
0.4140625,
0.26953125,
0.4287109375
],
"text": "O"
},
{
"bbox": [
0.04296875,
0.701171875,
0.8671875,
0.7236328125
],
"text": "notes CH; furthermore, R2 refers to either a straight or branched alkyl chain consistin... | |
1,197,677 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1197677.png | wherein
E91 is Carbon and Y7 is selected from phenyl or three substituent. | <markush><cxsmi>*C(F)(*(O)(O)C(F)(F)F)C(O)(O)CF |(-0.66531,5.47143,;-1.62949,4.32237,;-2.59368,5.47143,;-2.92853,3.57237,;-3.89271,2.4233,;-1.96435,2.4233,;-4.22757,4.32237,;-3.47757,5.62141,;-5.52661,5.07237,;-4.97757,3.02333,;-0.33046,3.57237,;0.18257,4.98191,;1.14676,3.3119,;-0.33046,2.07237,;0.96858,1.32237,),atomP... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 14 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.182570 4.981910 0.000000 0
M V30 2 C -0.330460 3.572370 0.000000 0
M V30 3 O 1.146760 3.311900 0.000000 0
M V30 4 C -0.330460 2.072370 0.000000 0
M V30 5 F 0.968580 1.322370 0.... | OC(O)(CF)C(F)(F)C(O)(O)C(F)(F)F |$;;;;;;Y7;;E₉₁;;;;;;$| | *C(F)(*(O)(O)C(F)(F)F)C(O)(O)CF |(-0.66531,5.47143,;-1.62949,4.32237,;-2.59368,5.47143,;-2.92853,3.57237,;-3.89271,2.4233,;-1.96435,2.4233,;-4.22757,4.32237,;-3.47757,5.62141,;-5.52661,5.07237,;-4.97757,3.02333,;-0.33046,3.57237,;0.18257,4.98191,;1.14676,3.3119,;-0.33046,2.07237,;0.96858,1.32237,),atomProp:0.dummyLabel... | <r>Y7</r>C(F)(<r>E91</r>(O)(O)C(F)(F)F)C(O)(O)CF | [
[
-0.66531,
5.47143
],
[
-1.62949,
4.32237
],
[
-2.59368,
5.47143
],
[
-2.92853,
3.57237
],
[
-3.89271,
2.4233
],
[
-1.96435,
2.4233
],
[
-4.22757,
4.32237
],
[
-3.47757,
5.62141
],
[
-5.52661,
5.07237
],
[
... | [
{
"bbox": [
0.359375,
0.4072265625,
0.3798828125,
0.439453125
],
"text": "F"
},
{
"bbox": [
0.734375,
0.1787109375,
0.7861328125,
0.224609375
],
"text": "Y7"
},
{
"bbox": [
0.0498046875,
0.7919921875,
0.0673828125,... | |
1,836,307 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1836307.png | wherein, in Chemical Formula 8-7 to Chemical Formula 7-4,
J is a number from 16-19,
R is C,
X21 represents Indium, Boron, a Gallium atom and a Nitrogen atom. | <markush><cxsmi>CCc1c*(F)c(NS)c(F)*1C[Re] |(2.59808,0,;1.29904,-0.75,;0,0,;0,1.5,;-1.29904,2.25,;-1.29904,3.75,;-2.59808,1.5,;-3.89711,2.25,;-3.89711,3.75,;-2.59808,0,;-3.89711,-0.75,;-1.29904,-0.75,;-1.29904,-2.25,;0,-3,),atomProp:4.dummyLabel.X21:11.dummyLabel.R,Sg:n:0,1:J:ht:::|</cxsmi><stable>J:16-19<ns>R:C<ns>X21:... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 14 1 0 0
M V30 BEGIN ATOM
M V30 1 C 2.598080 -0.000000 0.000000 0
M V30 2 C 1.299040 -0.750000 0.000000 0
M V30 3 C -0.000000 -0.000000 0.000000 0
M V30 4 C 0.000000 1.500000 0.000000 0
M V30 5 X21 -1.299040 2.2500... | CCc1cc(F)c(NS)c(F)c1CC |$;;;;X21;;;;;;;R;;Re$,Sg:n:0,1:J:ht| | CCc1c*(F)c(NS)c(F)*1C[Re] |(2.59808,0,;1.29904,-0.75,;0,0,;0,1.5,;-1.29904,2.25,;-1.29904,3.75,;-2.59808,1.5,;-3.89711,2.25,;-3.89711,3.75,;-2.59808,0,;-3.89711,-0.75,;-1.29904,-0.75,;-1.29904,-2.25,;0,-3,),atomProp:4.dummyLabel.X21:11.dummyLabel.R,Sg:n:0,1:J:ht:::| | CCc1c<r>X21</r>(F)c(NS)c(F)<r>R</r>1C<r>Re</r>|Sg:n:0,1:J:ht | [
[
2.59808,
0
],
[
1.29904,
-0.75
],
[
0,
0
],
[
0,
1.5
],
[
-1.29904,
2.25
],
[
-1.29904,
3.75
],
[
-2.59808,
1.5
],
[
-3.89711,
2.25
],
[
-3.89711,
3.75
],
[
-2.59808,
0
],
[
-3.89711,
-0... | [
{
"bbox": [
0.0439453125,
0.8681640625,
0.95703125,
0.8994140625
],
"text": "X21 represents Indium, Boron, a Gallium atom and a Nitrogen atom."
},
{
"bbox": [
0.306640625,
0.2236328125,
0.3818359375,
0.2587890625
],
"text": "N"
},
{
... | |
2,079,678 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2079678.png | <markush><cxsmi>*C.*c1ccc(S(=O)(=O)n2cc(N=[N+]=[N-])c(C)n2)cc1CC |(8.18648,3.36011,;9.97525,3.5608,;2.7988,1.99043,;4.09784,2.74043,;5.39772,1.99022,;6.69784,2.74001,;6.69808,4.24001,;7.99711,4.99001,;8.9613,6.13908,;7.03293,6.13908,;9.29615,4.24001,;9.46191,2.74712,;10.9217,2.43549,;11.5312,1.0649,;13.0229,0.90745,;14... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.500000 4.241260 0.000000 0
M V30 2 C 2.799280 4.990840 0.000000 0
M V30 3 C 4.098080 4.240430 0.000000 0
M V30 4 C 5.398200 4.990220 0.000000 0
M V30 5 C 6.698080 4.240010 0.00... | CCc1cc(S(=O)(=O)n2cc(N=[N+]=[N-])c(C)n2)ccc1C.CC |$;;;;;;;;;;;;;;;;;;;;Ro;;Rw$,m:21:9.8.16.14.10| | *C.*c1ccc(S(=O)(=O)n2cc(N=[N+]=[N-])c(C)n2)cc1CC |(8.18648,3.36011,;9.97525,3.5608,;2.7988,1.99043,;4.09784,2.74043,;5.39772,1.99022,;6.69784,2.74001,;6.69808,4.24001,;7.99711,4.99001,;8.9613,6.13908,;7.03293,6.13908,;9.29615,4.24001,;9.46191,2.74712,;10.9217,2.43549,;11.5312,1.0649,;13.0229,0.90745,;14.5146,0.75,;11.6... | <r>Rw</r>C.<r>Ro</r>c1ccc(S(=O)(=O)n2cc(N=[N+]=[N-])c(C)n2)cc1CC|m:1:10.11.12.16.18 | [
[
8.18648,
3.36011
],
[
9.97525,
3.5608
],
[
2.7988,
1.99043
],
[
4.09784,
2.74043
],
[
5.39772,
1.99022
],
[
6.69784,
2.74001
],
[
6.69808,
4.24001
],
[
7.99711,
4.99001
],
[
8.9613,
6.13908
],
[
7.03293... | [
{
"bbox": [
0.537109375,
0.30078125,
0.5625,
0.3349609375
],
"text": "O"
},
{
"bbox": [
0.7080078125,
0.6416015625,
0.736328125,
0.6748046875
],
"text": "N"
},
{
"bbox": [
0.1201171875,
0.572265625,
0.169921875,
... | ||
3,244,037 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/3244037.png | in which
G86 is sulfur and -CO-O-, and X8 is OH, and U4 represents three substituent, and R2 is selected from the group consisting of N,S-Thiohydroxylamine, α-Hydroxy ketone, α-Hydroxy N-carboxamide, and N,N-Cyanamide, and R4 is a halo (C1-C6) alkyl group, and V7 represents , or Geminal N,N,N',N'-diamine (secondary), ... | <markush><cxsmi>*c1nn(-c2c[2*]:*cc2)*c1N(*)*(=O)(=S)CCC.[4*]C |(2.68075,1.23335,;3.14427,2.65994,;2.26259,3.87346,;3.14427,5.08699,;2.68075,6.51357,;3.68444,7.62829,;3.22092,9.05487,;1.7537,9.36674,;0.75,8.25202,;1.21353,6.82544,;4.57086,4.62346,;4.57086,3.12346,;5.78438,2.24178,;5.62759,0.75,;7.1547,2.85189,;8.23371,3... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.952070 1.698640 0.000000 0
M V30 2 C 9.738540 2.580310 0.000000 0
M V30 3 C 8.368230 1.970210 0.000000 0
M V30 4 V7 7.154700 2.851890 0.000000 0
M V30 5 O 8.233710 3.893880 0.... | CCCS(=O)(=S)N(C)C1=CN(C2=CN=CC=C2)N=C1Cl.CC |$;;;V₇;;;;X8;;G86;;;;R2;J10;;;;;U4;;R4$,m:20:8.9.10.17.18| | *c1nn(-c2c[2*]:*cc2)*c1N(*)*(=O)(=S)CCC.[4*]C |(2.68075,1.23335,;3.14427,2.65994,;2.26259,3.87346,;3.14427,5.08699,;2.68075,6.51357,;3.68444,7.62829,;3.22092,9.05487,;1.7537,9.36674,;0.75,8.25202,;1.21353,6.82544,;4.57086,4.62346,;4.57086,3.12346,;5.78438,2.24178,;5.62759,0.75,;7.1547,2.85189,;8.23371,3.89388,;6.31591,... | <r>U4</r>c1nn(-c2c<r>R2</r>:<r>J10</r>cc2)<r>G86</r>c1N(<r>X8</r>)<r>V7</r>(=O)(=S)CCC.<r>R4</r>C|m:21:1.2.3.10.11 | [
[
2.68075,
1.23335
],
[
3.14427,
2.65994
],
[
2.26259,
3.87346
],
[
3.14427,
5.08699
],
[
2.68075,
6.51357
],
[
3.68444,
7.62829
],
[
3.22092,
9.05487
],
[
1.7537,
9.36674
],
[
0.75,
8.25202
],
[
1.21353,... | [
{
"bbox": [
0.4404296875,
0.5283203125,
0.4580078125,
0.548828125
],
"text": "N"
},
{
"bbox": [
0.0517578125,
0.7880859375,
0.908203125,
0.8173828125
],
"text": "G86 is sulfur and -CO-O-, and X8 is OH, and U4 represents three substituent, a... | |
1,944,785 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1944785.png | in which Z9, or Rq may be the same or different, and each represent -O-CO-, any suitable mesogenic group, divalent linking group or Te,
y is 17, 19 and 20,
Rs represents C2-C6-alkenylcarbamoyl. | <markush><cxsmi>*P(=O)(O)*CCC(N)N |(-4.69735,2.53798,;-3.94735,3.83702,;-5.24639,4.58702,;-3.19735,5.13606,;-2.64832,3.08702,;-1.34928,3.83702,;-0.05024,3.08702,;1.2488,3.83702,;2.54784,3.08702,;1.2488,5.33702,),atomProp:0.dummyLabel.Rs:4.dummyLabel.Z9,Sg:n:6:y:ht:::|</cxsmi><stable>Z9:-O-CO-<n>any suitable mesogenic g... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 1 0 0
M V30 BEGIN ATOM
M V30 1 N 2.547840 3.087020 0.000000 0
M V30 2 C 1.248800 3.837020 0.000000 0
M V30 3 N 1.248800 5.337020 0.000000 0
M V30 4 C -0.050240 3.087020 0.000000 0
M V30 5 C -1.349280 3.837020 0.0... | NC(N)CCOP(=O)(O)O |$;;;;;Z9;;;;Rs$,Sg:n:3:y:ht| | *P(=O)(O)*CCC(N)N |(-4.69735,2.53798,;-3.94735,3.83702,;-5.24639,4.58702,;-3.19735,5.13606,;-2.64832,3.08702,;-1.34928,3.83702,;-0.05024,3.08702,;1.2488,3.83702,;2.54784,3.08702,;1.2488,5.33702,),atomProp:0.dummyLabel.Rs:4.dummyLabel.Z9,Sg:n:6:y:ht:::| | <r>Rs</r>P(=O)(O)<r>Z9</r>CCC(N)N|Sg:n:6:y:ht | [
[
-4.69735,
2.53798
],
[
-3.94735,
3.83702
],
[
-5.24639,
4.58702
],
[
-3.19735,
5.13606
],
[
-2.64832,
3.08702
],
[
-1.34928,
3.83702
],
[
-0.05024,
3.08702
],
[
1.2488,
3.83702
],
[
2.54784,
3.08702
],
[
... | [
{
"bbox": [
0.2216796875,
0.38671875,
0.2509765625,
0.4111328125
],
"text": "Z9"
},
{
"bbox": [
0.0439453125,
0.2900390625,
0.060546875,
0.30859375
],
"text": "O"
},
{
"bbox": [
0.490234375,
0.2392578125,
0.5351562... | |
1,093,212 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1093212.png | wherein R is independently selected from C3-C7cycloalkyl, an amino group, a C3-C8 alkyl group, NH2, amido, 1-5-halogeno-C1-4-alkylthio, C1-C8 alkyl, a substituted or unsubstituted aliphatic heterocyclic group, alkyl, and halogen;
G3 is selected from N, C, or CH. | <markush><cxsmi>**(O)c1c(C)cc(F)cc1CC |(-3.89808,-0.75042,;-2.59892,-1.50021,;-2.59868,-3.00021,;-1.3,-0.75,;0,-1.5,;0,-3,;1.3,-0.75,;1.3,0.75,;2.59892,1.50021,;0,1.5,;-1.3,0.75,;-2.59892,1.50021,;-2.59868,3.00021,),atomProp:0.dummyLabel.R:1.dummyLabel.G3|</cxsmi><stable>R:C3-C7cycloalkyl<n>an amino group<n>a C3-C8 alk... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 13 0 0 0
M V30 BEGIN ATOM
M V30 1 C -2.598680 3.000210 0.000000 0
M V30 2 C -2.598920 1.500210 0.000000 0
M V30 3 C -1.300000 0.750000 0.000000 0
M V30 4 C 0.000000 1.500000 0.000000 0
M V30 5 C 1.300000 0.750000 0... | CCc1cc(F)cc(C)c1C(O)O |$;;;;;;;;;;G3;;R$| | **(O)c1c(C)cc(F)cc1CC |(-3.89808,-0.75042,;-2.59892,-1.50021,;-2.59868,-3.00021,;-1.3,-0.75,;0,-1.5,;0,-3,;1.3,-0.75,;1.3,0.75,;2.59892,1.50021,;0,1.5,;-1.3,0.75,;-2.59892,1.50021,;-2.59868,3.00021,),atomProp:0.dummyLabel.R:1.dummyLabel.G3| | <r>R</r><r>G3</r>(O)c1c(C)cc(F)cc1CC | [
[
-3.89808,
-0.75042
],
[
-2.59892,
-1.50021
],
[
-2.59868,
-3.00021
],
[
-1.3,
-0.75
],
[
0,
-1.5
],
[
0,
-3
],
[
1.3,
-0.75
],
[
1.3,
0.75
],
[
2.59892,
1.50021
],
[
0,
1.5
],
[
-1.3,
0.... | [
{
"bbox": [
0.3994140625,
0.505859375,
0.439453125,
0.54296875
],
"text": "G3"
},
{
"bbox": [
0.0439453125,
0.849609375,
0.4404296875,
0.8798828125
],
"text": "G3 is selected from N, C, or CH."
},
{
"bbox": [
0.4013671875,
... | |
1,101,751 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1101751.png | W2, M7 and R0 independent of one another represent N—R1, a 6-membered heteroaryl ring having 1 or 2 nitrogen atoms, Se, a hydrocarbon group, —SO2, any suitable mesogenic group, -O-CO-O-, a single bond, a ester bond or Te, o is an integer in the range 7 to 13, Z1 is selected from N-acyl, hydrocarbon group, -CO-O-, C=O, ... | <markush><cxsmi>C=C(c1*ccc*1)C(CCB1**C(C)CC1)c1cc*cc1 |(-2.27332,-3.5625,;-0.97428,-2.8125,;-0.97428,-1.3125,;0.32476,-0.5625,;0.32476,0.9375,;-0.97428,1.6875,;-2.27332,0.9375,;-2.27332,-0.5625,;0.32476,-3.5625,;1.6238,-2.8125,;2.92284,-3.5625,;4.22187,-2.8125,;4.22187,-1.3125,;5.52091,-0.5625,;6.81995,-1.3125,;8.11899... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 26 1 0 0
M V30 BEGIN ATOM
M V30 1 C -2.273320 -3.562500 0.000000 0
M V30 2 C -0.974280 -2.812500 0.000000 0
M V30 3 C -0.974280 -1.312500 0.000000 0
M V30 4 Z1 0.324760 -0.562500 0.000000 0
M V30 5 C 0.324760 0.937... | C=C(C1=CC=CC=C1)C(CCB1CCC(C)CC1)C1=CC=CC=C1 |$;;;Z₁;;;;R0;;;;;;;;;W2;M7;;;;Ro;;$,Sg:n:0,1:o:ht| | C=C(c1*ccc*1)C(CCB1**C(C)CC1)c1cc*cc1 |(-2.27332,-3.5625,;-0.97428,-2.8125,;-0.97428,-1.3125,;0.32476,-0.5625,;0.32476,0.9375,;-0.97428,1.6875,;-2.27332,0.9375,;-2.27332,-0.5625,;0.32476,-3.5625,;1.6238,-2.8125,;2.92284,-3.5625,;4.22187,-2.8125,;4.22187,-1.3125,;5.52091,-0.5625,;6.81995,-1.3125,;8.11899,-0.5625,;6.8199... | C=C(c1<r>Z1</r>ccc<r>R0</r>1)C(CCB1<r>M7</r><r>W2</r>C(C)CC1)c1cc<r>Ro</r>cc1|Sg:n:0,1:o:ht | [
[
-2.27332,
-3.5625
],
[
-0.97428,
-2.8125
],
[
-0.97428,
-1.3125
],
[
0.32476,
-0.5625
],
[
0.32476,
0.9375
],
[
-0.97428,
1.6875
],
[
-2.27332,
0.9375
],
[
-2.27332,
-0.5625
],
[
0.32476,
-3.5625
],
[
1... | [
{
"bbox": [
0.0439453125,
0.8310546875,
0.921875,
0.85546875
],
"text": "ester bond, a 6-membered heteroaryl ring having 1 or 2 nitrogen atoms and O-, Ro is N-"
},
{
"bbox": [
0.251953125,
0.240234375,
0.279296875,
0.265625
],
"text": "Z1"
... | |
1,115,885 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1115885.png | wherein, in Chemical Formula 4 to Chemical Formula 0-3,
R8 and X3 are independendly selected from the group consisting of a hydrogen atom, alkoxy and pharmaceutically acceptable salt thereof, and R is N, and Ri is CH, or C. | <markush><cxsmi>[8*]CC1CCC(CO[N+](=O)[O-])O1 |(-3.75196,-0.46705,;-2.63601,0.53528,;-1.21,0.07,;-0.75,-1.36,;0.75,-1.36,;1.21,0.07,;2.63601,0.53528,;3.75196,-0.46705,;5.17798,-0.00177,;6.29393,-1.0041,;5.48804,1.46583,;0,0.95,),atomProp:0.dummyLabel.R8|</cxsmi><stable>R8:a hydrogen atom<n>alkoxy</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 0 0 0
M V30 BEGIN ATOM
M V30 1 O 6.293930 -1.004100 0.000000 0
M V30 2 N 5.177980 -0.001770 0.000000 0 CHG=1
M V30 3 O 5.488040 1.465830 0.000000 0 CHG=-1
M V30 4 O 3.751960 -0.467050 0.000000 0
M V30 5 C 2.6360... | O=[N+]([O-])OCC1CCC(CO)O1 |$;;;;;;;;;;R8;$| | [8*]CC1CCC(CO[N+](=O)[O-])O1 |(-3.75196,-0.46705,;-2.63601,0.53528,;-1.21,0.07,;-0.75,-1.36,;0.75,-1.36,;1.21,0.07,;2.63601,0.53528,;3.75196,-0.46705,;5.17798,-0.00177,;6.29393,-1.0041,;5.48804,1.46583,;0,0.95,),atomProp:0.dummyLabel.R8| | <r>R8</r>CC1CCC(CO[N+](=O)[O-])O1 | [
[
-3.75196,
-0.46705
],
[
-2.63601,
0.53528
],
[
-1.21,
0.07
],
[
-0.75,
-1.36
],
[
0.75,
-1.36
],
[
1.21,
0.07
],
[
2.63601,
0.53528
],
[
3.75196,
-0.46705
],
[
5.17798,
-0.00177
],
[
6.29393,
-1.004... | [
{
"bbox": [
0.0478515625,
0.708984375,
0.955078125,
0.7294921875
],
"text": "R8 and X3 are independendly selected from the group consisting of a hydrogen atom, alkoxy and pharmaceu-"
},
{
"bbox": [
0.8798828125,
0.3818359375,
0.9013671875,
0.405273... | |
490,545 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/490545.png | in which T3 is selected from a 6-membered heteroaryl ring having 1 or 2 nitrogen atoms, and —SO2;
Rc represents an alkyl group having from 1 to 5 carbon atoms;
L is selected from the group consisting of Hydrogen and Fluorine;
K03 is a substituent, and C1-C4alkyl aryl;
A0 is independently selected from CH, N, and C;
R38... | <markush><cxsmi>*C.*C.*C*1c[7*]2c(*C(=C)C=NC(=CC)S(=O)(=O)CC)cc3c(=O)n(*4CCCCC4CC)c(*C)nc3c2c(C*)c1*C.[38*]C |(9.2381,18.4738,;8.33788,20.0325,;4.14805,22.8023,;5.04827,21.2435,;1.5,19.8876,;2.79916,19.1378,;4.09808,19.888,;5.39808,19.138,;6.69808,19.888,;7.98808,19.138,;7.98556,17.638,;9.28334,16.8859,;10.5836,17.6337... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 50 50 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.583640 17.633680 0.000000 0
M V30 2 C 9.283340 16.885860 0.000000 0
M V30 3 C 9.280830 15.385860 0.000000 0
M V30 4 N 10.578610 14.633690 0.000000 0
M V30 5 C 10.576100 13.133... | C=C(C=NC(=CC)S(=O)(=O)CC)Cc1cc2c(=O)n(C3CCCCC3CC)c(CC)nc2c2c(CC)c(CC)c(CC)cc12.CC.CC.CC |$;;;;;;;;;;;;K'';;;;;;;A0;;;;;;;;;R';;;;;;;R;;T3;;R'';;K03;;R7;;Rc;;R38;;L$,m:44:13.43.32.31.15.14,m:46:20.21.22.23.24.19,m:48:33.36.39.42.43.32| | *C.*C.*C*1c[7*]2c(*C(=C)C=NC(=CC)S(=O)(=O)CC)cc3c(=O)n(*4CCCCC4CC)c(*C)nc3c2c(C*)c1*C.[38*]C |(9.2381,18.4738,;8.33788,20.0325,;4.14805,22.8023,;5.04827,21.2435,;1.5,19.8876,;2.79916,19.1378,;4.09808,19.888,;5.39808,19.138,;6.69808,19.888,;7.98808,19.138,;7.98556,17.638,;9.28334,16.8859,;10.5836,17.6337,;9.28083,15.385... | <r>Rc</r>C.<r>L</r>C.<r>K03</r>C<r>R''</r>1c<r>R7</r>2c(<r>K''</r>C(=C)C=NC(=CC)S(=O)(=O)CC)cc3c(=O)n(<r>A0</r>4CCCCC4CC)c(<r>R'</r>C)nc3c2c(C<r>R</r>)c1<r>T3</r>C.<r>R38</r>C|m:1:8.9.23.24.40.41,m:49:28.29.30.31.32.33,m:3:6.7.8.41.42.45 | [
[
9.2381,
18.4738
],
[
8.33788,
20.0325
],
[
4.14805,
22.8023
],
[
5.04827,
21.2435
],
[
1.5,
19.8876
],
[
2.79916,
19.1378
],
[
4.09808,
19.888
],
[
5.39808,
19.138
],
[
6.69808,
19.888
],
[
7.98808,
... | [
{
"bbox": [
0.15625,
0.8251953125,
0.671875,
0.8486328125
],
"text": "R' is independently selected from Sn, S, HB and H2Si;"
},
{
"bbox": [
0.1533203125,
0.8515625,
0.2734375,
0.8740234375
],
"text": "R'' is C or N;"
},
{
"bbox": [
... | |
757,846 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/757846.png | <markush><cxsmi>BC(C)C(CN=C)OC(C)CC |(-0.32476,2.0625,;-1.6238,2.8125,;-2.92284,2.0625,;-1.6238,4.3125,;-2.92284,5.0625,;-4.22187,4.3125,;-5.52091,5.0625,;-0.32476,5.0625,;0.97428,4.3125,;0.97428,2.8125,;2.27332,5.0625,;3.57235,4.3125,)|</cxsmi><stable></stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C -5.520910 5.062500 0.000000 0
M V30 2 N -4.221870 4.312500 0.000000 0
M V30 3 C -2.922840 5.062500 0.000000 0
M V30 4 C -1.623800 4.312500 0.000000 0
M V30 5 O -0.324760 5.062500... | C=NCC(OC(C)CC)C(C)C |$;;;;;;;;;;;B$| | BC(C)C(CN=C)OC(C)CC |(-0.32476,2.0625,;-1.6238,2.8125,;-2.92284,2.0625,;-1.6238,4.3125,;-2.92284,5.0625,;-4.22187,4.3125,;-5.52091,5.0625,;-0.32476,5.0625,;0.97428,4.3125,;0.97428,2.8125,;2.27332,5.0625,;3.57235,4.3125,)| | BC(C)C(CN=C)OC(C)CC | [
[
-0.32476,
2.0625
],
[
-1.6238,
2.8125
],
[
-2.92284,
2.0625
],
[
-1.6238,
4.3125
],
[
-2.92284,
5.0625
],
[
-4.22187,
4.3125
],
[
-5.52091,
5.0625
],
[
-0.32476,
5.0625
],
[
0.97428,
4.3125
],
[
0.97428... | [
{
"bbox": [
0.1962890625,
0.4296875,
0.21875,
0.4501953125
],
"text": "N"
},
{
"bbox": [
0.546875,
0.630859375,
0.5693359375,
0.6533203125
],
"text": "B"
},
{
"bbox": [
0.5478515625,
0.361328125,
0.568359375,
... | ||
1,193,978 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1193978.png | wherein, in the Formulas 9-2 to 4-4,
h is a number from 7-18 and J45 is selected from the group consisting of C, N or CH and n is a number from 18 to 20 and G8 is independently selected from Carbon, a Tin atom or Germanium and D1 is selected from α-Oxy N,N-amine (primary), Orthocarboxylate ester, α-S-Sulfanyl N,N-amin... | <markush><cxsmi>CCO*(=O)C1=C(COC(=O)C2CS*3(c4ccccc4)CCC(=O)N23)NC(=O)N*1C |(-9.30507,0.21836,;-8.30274,1.33431,;-6.83514,1.02425,;-5.83281,2.14019,;-4.36521,1.83013,;-6.29809,3.56621,;-5.29576,4.68216,;-3.82816,4.37209,;-3.36288,2.94608,;-1.89528,2.63601,;-0.89295,3.75196,;-1.43,1.21,;-2.31,0,;-1.43,-1.21,;0,-0.75,;0,-... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 35 2 0 0
M V30 BEGIN ATOM
M V30 1 C -9.305070 0.218360 0.000000 0
M V30 2 C -8.302740 1.334310 0.000000 0
M V30 3 O -6.835140 1.024250 0.000000 0
M V30 4 D1 -5.832810 2.140190 0.000000 0
M V30 5 O -4.365210 1.83013... | CCOC(=O)C1=C(COC(=O)C2CSC3(C4=CC=CC=C4)CCC(=O)N23)NC(=O)NC1C |$;;;D₁;;;;;;;;;;;G8;;;;;;;;;;;;;;;;J45;$,Sg:n:18:h:ht,Sg:n:24:n:ht| | CCO*(=O)C1=C(COC(=O)C2CS*3(c4ccccc4)CCC(=O)N23)NC(=O)N*1C |(-9.30507,0.21836,;-8.30274,1.33431,;-6.83514,1.02425,;-5.83281,2.14019,;-4.36521,1.83013,;-6.29809,3.56621,;-5.29576,4.68216,;-3.82816,4.37209,;-3.36288,2.94608,;-1.89528,2.63601,;-0.89295,3.75196,;-1.43,1.21,;-2.31,0,;-1.43,-1.21,;0,-0.75,;0,-2.25,;1.29964,-3... | CCO<r>D1</r>(=O)C1=C(COC(=O)C2CS<r>G8</r>3(c4ccccc4)CCC(=O)N23)NC(=O)N<r>J45</r>1C|Sg:n:18:h:ht,Sg:n:24:n:ht | [
[
-9.30507,
0.21836
],
[
-8.30274,
1.33431
],
[
-6.83514,
1.02425
],
[
-5.83281,
2.14019
],
[
-4.36521,
1.83013
],
[
-6.29809,
3.56621
],
[
-5.29576,
4.68216
],
[
-3.82816,
4.37209
],
[
-3.36288,
2.94608
],
[... | [
{
"bbox": [
0.0439453125,
0.7099609375,
0.3701171875,
0.73046875
],
"text": "wherein, in the Formulas 9-2 to 4-4,"
},
{
"bbox": [
0.3681640625,
0.3779296875,
0.37890625,
0.3916015625
],
"text": "O"
},
{
"bbox": [
0.4833984375,... | |
2,617,907 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2617907.png | where Rk represents C16H33, and C20H41;
K51 is selected from the group consisting of N or C. | <markush><cxsmi>*n1c(=O)n(CCC(=O)ONN)c2c*(CC)ccc21 |(2.18528,-2.63601,;1.72,-1.21,;2.6,0,;4.1,0,;1.72,1.21,;2.18528,2.63601,;3.65288,2.94608,;4.11816,4.37209,;3.11583,5.48804,;5.58576,4.68216,;6.05104,6.10817,;7.51864,6.41824,;0.29,0.75,;-1.01,1.5,;-2.31,0.75,;-3.60892,1.50021,;-4.90808,0.75042,;-2.31,-0.75,;-1.01,-1.5... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 21 0 0 0
M V30 BEGIN ATOM
M V30 1 C -4.908080 0.750420 0.000000 0
M V30 2 C -3.608920 1.500210 0.000000 0
M V30 3 K51 -2.310000 0.750000 0.000000 0
M V30 4 C -2.310000 -0.750000 0.000000 0
M V30 5 C -1.010000 -1.50... | CCc1ccc2c(c1)n(CCC(=O)ONN)c(=O)n2C |$;;K51;;;;;;;;;;;;;;;;;Rk$| | *n1c(=O)n(CCC(=O)ONN)c2c*(CC)ccc21 |(2.18528,-2.63601,;1.72,-1.21,;2.6,0,;4.1,0,;1.72,1.21,;2.18528,2.63601,;3.65288,2.94608,;4.11816,4.37209,;3.11583,5.48804,;5.58576,4.68216,;6.05104,6.10817,;7.51864,6.41824,;0.29,0.75,;-1.01,1.5,;-2.31,0.75,;-3.60892,1.50021,;-4.90808,0.75042,;-2.31,-0.75,;-1.01,-1.5,;0.29,-0.75,),a... | <r>Rk</r>n1c(=O)n(CCC(=O)ONN)c2c<r>K51</r>(CC)ccc12 | [
[
2.18528,
-2.63601
],
[
1.72,
-1.21
],
[
2.6,
0
],
[
4.1,
0
],
[
1.72,
1.21
],
[
2.18528,
2.63601
],
[
3.65288,
2.94608
],
[
4.11816,
4.37209
],
[
3.11583,
5.48804
],
[
5.58576,
4.68216
],
[
... | [
{
"bbox": [
0.0439453125,
0.837890625,
0.615234375,
0.8701171875
],
"text": "where Rk represents C16H33, and C20H41;"
},
{
"bbox": [
0.5556640625,
0.5390625,
0.5771484375,
0.55859375
],
"text": "N"
},
{
"bbox": [
0.0439453125,... | |
385,847 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/385847.png | wherein
Rv represents C, and T7 is selected from the group consisting of -O-CO-O-, -CO-O-, O- and N-acyl, and D'' represents CH, and R7 is a C1-C10 hydrocarbyl group, a C3-C8 alkyl group, an oxycarbonyl group, or C2-C6-alkenyl. | <markush><cxsmi>C*1OCC2C*(S(=O)(=O)c3c*ccc3)C(c3ccccc3Br)CC12.[7*]C |(9.1442,1.8644,;8.67892,3.29042,;9.55892,4.50042,;8.67892,5.71042,;7.24892,5.25042,;5.94892,6.00042,;4.64892,5.25042,;3.35,6.00062,;2.83674,4.59117,;1.87283,6.26133,;3.35024,7.50062,;4.6494,8.25042,;4.64964,9.75042,;3.35072,10.5006,;2.05156,9.75083,;2... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.144200 1.864400 0.000000 0
M V30 2 D'' 8.678920 3.290420 0.000000 0
M V30 3 O 9.558920 4.500420 0.000000 0
M V30 4 C 8.678920 5.710420 0.000000 0
M V30 5 C 7.248920 5.250420 0.... | CN1OCC2CN(S(=O)(=O)C3=CC=CC=C3)C(C3=CC=CC=C3Br)CC21.CC |$;D'';;;;;Rv;;;;;;;;T7;;;;;;;;;;;;;R7$,m:26:5.6.16.24.25.4| | C*1OCC2C*(S(=O)(=O)c3c*ccc3)C(c3ccccc3Br)CC12.[7*]C |(9.1442,1.8644,;8.67892,3.29042,;9.55892,4.50042,;8.67892,5.71042,;7.24892,5.25042,;5.94892,6.00042,;4.64892,5.25042,;3.35,6.00062,;2.83674,4.59117,;1.87283,6.26133,;3.35024,7.50062,;4.6494,8.25042,;4.64964,9.75042,;3.35072,10.5006,;2.05156,9.75083,;2.05132,8.25083,;... | C<r>D''</r>1OCC2C<r>Rv</r>(S(=O)(=O)c3c<r>T7</r>ccc3)C(c3ccccc3Br)CC12.<r>R7</r>C|m:27:4.5.6.16.24.25 | [
[
9.1442,
1.8644
],
[
8.67892,
3.29042
],
[
9.55892,
4.50042
],
[
8.67892,
5.71042
],
[
7.24892,
5.25042
],
[
5.94892,
6.00042
],
[
4.64892,
5.25042
],
[
3.35,
6.00062
],
[
2.83674,
4.59117
],
[
1.87283,
... | [
{
"bbox": [
0.0498046875,
0.8349609375,
0.955078125,
0.869140625
],
"text": "CO-O-, -CO-O-, O- and N-acyl, and D'' represents CH, and R7 is a C1-"
},
{
"bbox": [
0.4501953125,
0.3056640625,
0.4921875,
0.3427734375
],
"text": "R7"
},
{
... | |
987,122 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/987122.png | where R is an integer ranging from 7 to 12. | <markush><cxsmi>CCOC(C)(OCC)OC(C)O |(2.39685,2.67808,;1.09781,3.42808,;-0.20123,2.67808,;-1.50026,3.42808,;-0.53608,4.57715,;-2.7993,2.67808,;-4.09834,3.42808,;-5.39738,2.67808,;-2.46445,4.57715,;-1.95142,5.98669,;-2.9156,7.13576,;-0.4742,6.24716,),Sg:n:0,1,2,3,4,5,6,7,8,9,10,11:R:ht:::|</cxsmi><stable>R:7-12</stable><... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 11 1 0 0
M V30 BEGIN ATOM
M V30 1 C 2.396850 2.678080 0.000000 0
M V30 2 C 1.097810 3.428080 0.000000 0
M V30 3 O -0.201230 2.678080 0.000000 0
M V30 4 C -1.500260 3.428080 0.000000 0
M V30 5 C -0.536080 4.577150 0... | CCOC(C)(OCC)OC(C)O |$;;;;;;;;;;;$,Sg:n:0,1,2,3,4,5,6,7,8,9,10,11:R:ht| | CCOC(C)(OCC)OC(C)O |(2.39685,2.67808,;1.09781,3.42808,;-0.20123,2.67808,;-1.50026,3.42808,;-0.53608,4.57715,;-2.7993,2.67808,;-4.09834,3.42808,;-5.39738,2.67808,;-2.46445,4.57715,;-1.95142,5.98669,;-2.9156,7.13576,;-0.4742,6.24716,),Sg:n:0,1,2,3,4,5,6,7,8,9,10,11:R:ht:::| | CCOC(C)(OCC)OC(C)O|Sg:n:0,1,2,3,4,5,6,7,8,9,10,11:R:ht | [
[
2.39685,
2.67808
],
[
1.09781,
3.42808
],
[
-0.20123,
2.67808
],
[
-1.50026,
3.42808
],
[
-0.53608,
4.57715
],
[
-2.7993,
2.67808
],
[
-4.09834,
3.42808
],
[
-5.39738,
2.67808
],
[
-2.46445,
4.57715
],
[
... | [
{
"bbox": [
0.4580078125,
0.572265625,
0.482421875,
0.5986328125
],
"text": "O"
},
{
"bbox": [
0.9462890625,
0.609375,
0.9541015625,
0.619140625
],
"text": "R"
},
{
"bbox": [
0.6552734375,
0.26953125,
0.70703125,
... | |
55,548 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/55548.png | where R' is -CO-O- and a hydrocarbon group. | <markush><cxsmi>*=C(N)NC1=CCOC1=O |(-1.03507,-0.43731,;-1.64599,0.93264,;-3.13787,1.08854,;-0.76504,2.14669,;0.72684,1.99079,;1.47684,0.69175,;2.97758,0.9924,;3.10102,2.51859,;1.71793,3.09416,;1.38722,4.55725,),atomProp:0.dummyLabel.R'|</cxsmi><stable>R':-CO-O-<n>a hydrocarbon group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 10 0 0 0
M V30 BEGIN ATOM
M V30 1 N -3.137870 1.088540 0.000000 0
M V30 2 C -1.645990 0.932640 0.000000 0
M V30 3 R' -1.035070 -0.437310 0.000000 0
M V30 4 N -0.765040 2.146690 0.000000 0
M V30 5 C 0.726840 1.99079... | NC(=O)NC1=CCOC1=O |$;;R';;;;;;;$| | *=C(N)NC1=CCOC1=O |(-1.03507,-0.43731,;-1.64599,0.93264,;-3.13787,1.08854,;-0.76504,2.14669,;0.72684,1.99079,;1.47684,0.69175,;2.97758,0.9924,;3.10102,2.51859,;1.71793,3.09416,;1.38722,4.55725,),atomProp:0.dummyLabel.R'| | <r>R'</r>=C(N)NC1=CCOC1=O | [
[
-1.03507,
-0.43731
],
[
-1.64599,
0.93264
],
[
-3.13787,
1.08854
],
[
-0.76504,
2.14669
],
[
0.72684,
1.99079
],
[
1.47684,
0.69175
],
[
2.97758,
0.9924
],
[
3.10102,
2.51859
],
[
1.71793,
3.09416
],
[
... | [
{
"bbox": [
0.4951171875,
0.630859375,
0.55078125,
0.6845703125
],
"text": "R'"
},
{
"bbox": [
0.216796875,
0.486328125,
0.322265625,
0.5400390625
],
"text": "N"
},
{
"bbox": [
0.0439453125,
0.833984375,
0.60644531... | |
422,816 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/dataset/mdu_3005_aug/page_images/422816.png | In the delineated Chemical Formulas 9-9 to 8-9, the symbols L and G are interchangeably used to denote the group -O-CO-, while L64 encompasses the possibilities of CH, C, or N. The moiety Z46 is selectable from a group that includes S, -O-CO-O-, N-alkyl, or oxygen. | <markush><cxsmi>CCc1nc2c(n1C)C(CC)NC(CO)*2 |(4.85,-1.29904,;4.1,0,;2.6,0,;1.72,-1.21,;0.29,-0.75,;0.29,0.75,;1.72,1.21,;2.18528,2.63601,;-1.01,1.5,;-1.01,3,;-2.30904,3.75,;-2.31,0.75,;-2.31,-0.75,;-3.60892,-1.50021,;-4.90808,-0.75042,;-1.01,-1.5,),$;;;;;;;;;;;;;;;G$|</cxsmi><stable>G:-O-CO-</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.850000 -1.299040 0.000000 0
M V30 2 C 4.100000 -0.000000 0.000000 0
M V30 3 C 2.600000 0.000000 0.000000 0
M V30 4 N 1.720000 -1.210000 0.000000 0
M V30 5 C 0.290000 -0.750000 ... | CCc1nc2c(n1C)C(CC)NC(CO)C2 |$;;;;;;;;;;;;;;;G$| | CCc1nc2c(n1C)C(CC)NC(CO)*2 |(4.85,-1.29904,;4.1,0,;2.6,0,;1.72,-1.21,;0.29,-0.75,;0.29,0.75,;1.72,1.21,;2.18528,2.63601,;-1.01,1.5,;-1.01,3,;-2.30904,3.75,;-2.31,0.75,;-2.31,-0.75,;-3.60892,-1.50021,;-4.90808,-0.75042,;-1.01,-1.5,),$;;;;;;;;;;;;;;;G$| | CCc1nc2c(n1C)C(CC)NC(CO)<r>G</r>2 | [
[
4.85,
-1.29904
],
[
4.1,
0
],
[
2.6,
0
],
[
1.72,
-1.21
],
[
0.29,
-0.75
],
[
0.29,
0.75
],
[
1.72,
1.21
],
[
2.18528,
2.63601
],
[
-1.01,
1.5
],
[
-1.01,
3
],
[
-2.30904,
3.75
],
[
... | [
{
"bbox": [
0.0498046875,
0.77734375,
0.626953125,
0.8017578125
],
"text": "table from a group that includes S, -O-CO-O-, N-alkyl, or oxygen."
},
{
"bbox": [
0.0439453125,
0.75,
0.939453125,
0.775390625
],
"text": "te the group -O-CO-, whil... | |
865,497 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/865497.png | in which E or J5 are each, independently, selected from t-C4H9, C2H5, iC3H7 and t-C5H11. W56 represents spacer groups having each independently 1 o 30 carbon atoms (linear or branched), and —SO2. Ro represents N, CH, and C. R8 represents O. | <markush><cxsmi>*C.*C*1C([8*]C)OC*C1C(=C)B(O)O |(7.89615,4.5,;6.09615,4.5,;4.09808,0.75,;5.39711,1.5,;5.39711,3,;4.09808,3.75,;2.79904,3,;1.5,3.75,;4.09808,5.25,;5.39711,6,;6.69615,5.25,;6.69615,3.75,;7.99519,3,;7.99519,1.5,;9.29423,3.75,;10.5933,3,;9.29423,5.25,),atomProp:0.dummyLabel.J5:2.dummyLabel.E:4.dummyLabel.Ro... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.995190 1.500000 0.000000 0
M V30 2 C 7.995190 3.000000 0.000000 0
M V30 3 B 9.294230 3.750000 0.000000 0
M V30 4 O 10.593270 3.000000 0.000000 0
M V30 5 O 9.294230 5.250000 0.0... | C=C(B(O)O)C1CCOC(CC)C1CC.CC |$;;;;;;W56;;;;R8;;Ro;;E;;J5$,m:15:5.12.9.8.7.6| | *C.*C*1C([8*]C)OC*C1C(=C)B(O)O |(7.89615,4.5,;6.09615,4.5,;4.09808,0.75,;5.39711,1.5,;5.39711,3,;4.09808,3.75,;2.79904,3,;1.5,3.75,;4.09808,5.25,;5.39711,6,;6.69615,5.25,;6.69615,3.75,;7.99519,3,;7.99519,1.5,;9.29423,3.75,;10.5933,3,;9.29423,5.25,),atomProp:0.dummyLabel.J5:2.dummyLabel.E:4.dummyLabel.Ro:6.dummyLabel.R8... | <r>J5</r>C.<r>E</r>C<r>Ro</r>1C(<r>R8</r>C)OC<r>W56</r>C1C(=C)B(O)O|m:1:4.5.8.9.10.11 | [
[
7.89615,
4.5
],
[
6.09615,
4.5
],
[
4.09808,
0.75
],
[
5.39711,
1.5
],
[
5.39711,
3
],
[
4.09808,
3.75
],
[
2.79904,
3
],
[
1.5,
3.75
],
[
4.09808,
5.25
],
[
5.39711,
6
],
[
6.69615,
5.2... | [
{
"bbox": [
0.0439453125,
0.8076171875,
0.5966796875,
0.8310546875
],
"text": "and —SO2. Ro represents N, CH, and C. R8 represents O."
},
{
"bbox": [
0.734375,
0.322265625,
0.75,
0.34375
],
"text": "B"
},
{
"bbox": [
0.3505859... | |
2,395,906 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2395906.png | wherein Z3, Rx or R are independendly selected from the group consisting of Cl, CH3 and acid addition salts thereof which are non-toxic to warm-blooded animals. G is S-alkyl. P is 4 to 19. R3 is selected from the group consisting of O, O-, C=O, and spacer groups having each independently 1 o 30 carbon atoms (linear or ... | <markush><cxsmi>*C.*C.*C.*C.CC1=CC=C(c2cccc3n[3*]nc23)C(=N)C1=N |(7.3482,15.0016,;5.5482,15.0016,;2.34964,10.5008,;4.14964,10.5008,;8.98899,9.18847,;7.53553,10.2503,;8.99125,11.8101,;7.53327,10.7545,;4.8482,18.0025,;4.8482,16.5025,;6.14784,15.7519,;6.14856,14.251,;4.84964,13.5008,;4.84964,12.0008,;3.54964,11.2508,;3.54... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 24 1 0 0
M V30 BEGIN ATOM
M V30 1 C 4.848200 18.002500 0.000000 0
M V30 2 C 4.848200 16.502500 0.000000 0
M V30 3 C 6.147840 15.751870 0.000000 0
M V30 4 C 6.148560 14.251040 0.000000 0
M V30 5 C 4.849640 13.500830... | CC1=CC=C(C2=CC=CC3=NCN=C23)C(=N)C1=N.CC.CC.CC.CC |$;;;;;;;;;;;R3;;;;;;;;R;;G;;Rx;;Z₃$,m:18:1.16.14.4.3.2,m:20:6.7.8.9.13.5,m:22:10.9.13.12.11,m:24:10.9.13.12.11,Sg:n:0:P:ht| | *C.*C.*C.*C.CC1=CC=C(c2cccc3n[3*]nc23)C(=N)C1=N |(7.3482,15.0016,;5.5482,15.0016,;2.34964,10.5008,;4.14964,10.5008,;8.98899,9.18847,;7.53553,10.2503,;8.99125,11.8101,;7.53327,10.7545,;4.8482,18.0025,;4.8482,16.5025,;6.14784,15.7519,;6.14856,14.251,;4.84964,13.5008,;4.84964,12.0008,;3.54964,11.2508,;3.54964,9.75083,;4.8... | <r>R</r>C.<r>G</r>C.<r>Rx</r>C.<r>Z3</r>C.CC1=CC=C(c2cccc3n<r>R3</r>nc23)C(=N)C1=N|Sg:n:8:P:ht,m:1:9.10.11.12.22.24,m:3:13.14.15.16.17.21,m:5:17.18.19.20.21,m:7:17.18.19.20.21 | [
[
7.3482,
15.0016
],
[
5.5482,
15.0016
],
[
2.34964,
10.5008
],
[
4.14964,
10.5008
],
[
8.98899,
9.18847
],
[
7.53553,
10.2503
],
[
8.99125,
11.8101
],
[
7.53327,
10.7545
],
[
4.8482,
18.0025
],
[
4.8482,... | [
{
"bbox": [
0.4384765625,
0.5234375,
0.4697265625,
0.552734375
],
"text": "Z3"
},
{
"bbox": [
0.4111328125,
0.5810546875,
0.447265625,
0.61328125
],
"text": "R3"
},
{
"bbox": [
0.35546875,
0.36328125,
0.376953125,
... | |
2,260,128 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2260128.png | <markush><cxsmi>CC(CS)C(C)(NP)C(=O)O |(-0.34309,0.90285,;-0.34309,2.40285,;0.95595,3.15285,;2.25499,2.40285,;-1.64213,3.15285,;-0.67794,4.30192,;-2.94116,2.40285,;-4.2402,3.15285,;-2.60631,4.30192,;-2.09328,5.71146,;-4.08352,4.04145,)|</cxsmi><stable></stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.343090 0.902850 0.000000 0
M V30 2 C -0.343090 2.402850 0.000000 0
M V30 3 C 0.955950 3.152850 0.000000 0
M V30 4 S 2.254990 2.402850 0.000000 0
M V30 5 C -1.642130 3.152850 0... | CC(CS)C(C)(NP)C(=O)O |$;;;;;;;;;;$| | CC(CS)C(C)(NP)C(=O)O |(-0.34309,0.90285,;-0.34309,2.40285,;0.95595,3.15285,;2.25499,2.40285,;-1.64213,3.15285,;-0.67794,4.30192,;-2.94116,2.40285,;-4.2402,3.15285,;-2.60631,4.30192,;-2.09328,5.71146,;-4.08352,4.04145,)| | CC(CS)C(C)(NP)C(=O)O | [
[
-0.34309,
0.90285
],
[
-0.34309,
2.40285
],
[
0.95595,
3.15285
],
[
2.25499,
2.40285
],
[
-1.64213,
3.15285
],
[
-0.67794,
4.30192
],
[
-2.94116,
2.40285
],
[
-4.2402,
3.15285
],
[
-2.60631,
4.30192
],
[
... | [
{
"bbox": [
0.0439453125,
0.505859375,
0.134765625,
0.5556640625
],
"text": "P"
},
{
"bbox": [
0.3583984375,
0.19921875,
0.396484375,
0.2392578125
],
"text": "O"
},
{
"bbox": [
0.078125,
0.3994140625,
0.1591796875,... | ||
1,201,591 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1201591.png | <markush><cxsmi>CNC(=O)C(C)NC#N |(-5.19615,4.5,;-3.89711,3.75,;-2.59808,4.5,;-2.59808,6,;-1.29904,3.75,;-1.29904,2.25,;0,4.5,;1.29904,3.75,;2.59808,3,)|</cxsmi><stable></stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C -5.196150 4.500000 0.000000 0
M V30 2 N -3.897110 3.750000 0.000000 0
M V30 3 C -2.598080 4.500000 0.000000 0
M V30 4 O -2.598080 6.000000 0.000000 0
M V30 5 C -1.299040 3.750000 0... | CNC(=O)C(C)NC#N |$;;;;;;;;$| | CNC(=O)C(C)NC#N |(-5.19615,4.5,;-3.89711,3.75,;-2.59808,4.5,;-2.59808,6,;-1.29904,3.75,;-1.29904,2.25,;0,4.5,;1.29904,3.75,;2.59808,3,)| | CNC(=O)C(C)NC#N | [
[
-5.19615,
4.5
],
[
-3.89711,
3.75
],
[
-2.59808,
4.5
],
[
-2.59808,
6
],
[
-1.29904,
3.75
],
[
-1.29904,
2.25
],
[
0,
4.5
],
[
1.29904,
3.75
],
[
2.59808,
3
]
] | [
{
"bbox": [
0.9267578125,
0.6181640625,
0.953125,
0.6494140625
],
"text": "N"
},
{
"bbox": [
0.1826171875,
0.53125,
0.2109375,
0.599609375
],
"text": "N"
},
{
"bbox": [
0.33203125,
0.2744140625,
0.359375,
0.3... | ||
672,439 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/672439.png | <markush><cxsmi>CCC(SSC)C(C)CC(C)=O |(-3.89711,1.5,;-2.59808,2.25,;-2.59808,3.75,;-3.89711,4.5,;-5.19615,3.75,;-6.49519,4.5,;-1.29904,4.5,;-1.29904,6,;0,3.75,;1.29904,4.5,;2.59808,3.75,;1.29904,6,)|</cxsmi><stable></stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.897110 1.500000 0.000000 0
M V30 2 C -2.598080 2.250000 0.000000 0
M V30 3 C -2.598080 3.750000 0.000000 0
M V30 4 S -3.897110 4.500000 0.000000 0
M V30 5 S -5.196150 3.750000... | CCC(SSC)C(C)CC(C)=O |$;;;;;;;;;;;$| | CCC(SSC)C(C)CC(C)=O |(-3.89711,1.5,;-2.59808,2.25,;-2.59808,3.75,;-3.89711,4.5,;-5.19615,3.75,;-6.49519,4.5,;-1.29904,4.5,;-1.29904,6,;0,3.75,;1.29904,4.5,;2.59808,3.75,;1.29904,6,)| | CCC(SSC)C(C)CC(C)=O | [
[
-3.89711,
1.5
],
[
-2.59808,
2.25
],
[
-2.59808,
3.75
],
[
-3.89711,
4.5
],
[
-5.19615,
3.75
],
[
-6.49519,
4.5
],
[
-1.29904,
4.5
],
[
-1.29904,
6
],
[
0,
3.75
],
[
1.29904,
4.5
],
[
2.5980... | [
{
"bbox": [
0.8115234375,
0.2685546875,
0.83203125,
0.2900390625
],
"text": "O"
},
{
"bbox": [
0.2958984375,
0.416015625,
0.3134765625,
0.439453125
],
"text": "S"
},
{
"bbox": [
0.1669921875,
0.4912109375,
0.183593... | ||
2,928,771 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2928771.png | in which R62 is C, CH, or N, R2 is Se, Y8 is selected from the group consisting of Germanium, Tin, and a Carbon atom, R1 is GeH2, E76 represents as defined in claim 3, R0 is C, R6 is Geminal diol (secondary), Hemiacetal, Ketone or N'-Carbamimidothioate ester, J is phenoxy, D3 is Al. | <markush><cxsmi>*C.*C.[1*]=[N+]=[62*]C(=S)Nc1cc(NC(=O)c2[2*]:*(CC):*:*2[6*]C)ccc1CC |(2.09812,9.66363,;2.99959,8.10563,;2.09878,5.33432,;2.99853,6.89331,;7.24699,0.75,;5.94771,1.49958,;4.64844,2.24917,;4.64796,3.74917,;5.94675,4.49958,;3.34868,4.49875,;3.3482,5.99875,;4.6476,6.74979,;4.64784,8.25063,;5.94687,9.00063,;5... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 30 29 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.993390 12.811970 0.000000 0
M V30 2 C 11.111710 11.598440 0.000000 0
M V30 3 Y8 9.619930 11.755240 0.000000 0
M V30 4 R# 8.869930 13.054280 0.000000 0 RGROUPS=(1 0)
M V30 5 D3... | CCc1cc(CC)c(C(=O)Nc2ccc(CC)c(NC(=S)N=[N+]=[N-])c2)o1.CC.CC |$;;Y₈;R0;D₃;R6;;;;;;;;;;;;;;;;R₆₂;;R1;;R2;;E₇₆;;J$,m:26:12.13.14.17.24.11,m:28:12.13.14.17.24.11| | *C.*C.[1*]=[N+]=[62*]C(=S)Nc1cc(NC(=O)c2[2*]:*(CC):*:*2[6*]C)ccc1CC |(2.09812,9.66363,;2.99959,8.10563,;2.09878,5.33432,;2.99853,6.89331,;7.24699,0.75,;5.94771,1.49958,;4.64844,2.24917,;4.64796,3.74917,;5.94675,4.49958,;3.34868,4.49875,;3.3482,5.99875,;4.6476,6.74979,;4.64784,8.25063,;5.94687,9.00063,;5.94687,10.5006,;... | <r>E76</r>C.<r>J</r>C.<r>R1</r>=[N+]=<r>R62</r>C(=S)Nc1cc(NC(=O)c2<r>R2</r>:<r>Y8</r>(CC):<r>R0</r>:<r>D3</r>2<r>R6</r>C)ccc1CC|m:1:10.11.12.25.26.27,m:3:10.11.12.25.26.27 | [
[
2.09812,
9.66363
],
[
2.99959,
8.10563
],
[
2.09878,
5.33432
],
[
2.99853,
6.89331
],
[
7.24699,
0.75
],
[
5.94771,
1.49958
],
[
4.64844,
2.24917
],
[
4.64796,
3.74917
],
[
5.94675,
4.49958
],
[
3.34868... | [
{
"bbox": [
0.5234375,
0.1796875,
0.5390625,
0.19921875
],
"text": "O"
},
{
"bbox": [
0.4990234375,
0.646484375,
0.537109375,
0.669921875
],
"text": "R62"
},
{
"bbox": [
0.5810546875,
0.689453125,
0.607421875,
... | |
2,459,434 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2459434.png | in which Q32 represents N and CH,
L79 is N or C,
Q51 is selected from C1-C4alkoxy, halogen, described hereinabove and as defined in claim 3,
D99 is independently selected from GaH2, F, NH2, OH, and pharmaceutically active salts of carboxylic acids of formula I,
X11 is selected from the group consisting of a group other... | <markush><cxsmi>***1c(CC)coc1Nc1n*(C*)c(C)c(CC)n1 |(5.70685,-2.54085,;4.28026,-2.07733,;3.96839,-0.6101,;4.97209,0.50461,;6.46387,0.34782,;7.34555,1.56135,;4.22209,1.80365,;2.75487,1.49178,;2.59808,0,;1.29904,-0.75,;0,0,;-1.29904,-0.75,;-2.59808,0,;-3.89711,-0.75,;-5.19615,0,;-2.59808,1.5,;-3.89711,2.25,;-1.29904,2.25,... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.345550 1.561350 0.000000 0
M V30 2 C 6.463870 0.347820 0.000000 0
M V30 3 C 4.972090 0.504610 0.000000 0
M V30 4 C 4.222090 1.803650 0.000000 0
M V30 5 O 2.754870 1.491780 0.00... | CCc1coc(Nc2nc(CC)c(C)c(CC)n2)c1CC |$;;;;;;;;;;;;;;L₇₉;;Q₅₁;;Q32;T05;D99$| | ***1c(CC)coc1Nc1n*(C*)c(C)c(CC)n1 |(5.70685,-2.54085,;4.28026,-2.07733,;3.96839,-0.6101,;4.97209,0.50461,;6.46387,0.34782,;7.34555,1.56135,;4.22209,1.80365,;2.75487,1.49178,;2.59808,0,;1.29904,-0.75,;0,0,;-1.29904,-0.75,;-2.59808,0,;-3.89711,-0.75,;-5.19615,0,;-2.59808,1.5,;-3.89711,2.25,;-1.29904,2.25,;-1.29904,3.75,;... | <r>D99</r><r>T05</r><r>Q32</r>1c(CC)coc1Nc1n<r>L79</r>(C<r>Q51</r>)c(C)c(CC)n1 | [
[
5.70685,
-2.54085
],
[
4.28026,
-2.07733
],
[
3.96839,
-0.6101
],
[
4.97209,
0.50461
],
[
6.46387,
0.34782
],
[
7.34555,
1.56135
],
[
4.22209,
1.80365
],
[
2.75487,
1.49178
],
[
2.59808,
0
],
[
1.29904,... | [
{
"bbox": [
0.052734375,
0.71484375,
0.955078125,
0.7421875
],
"text": "D99 is independently selected from GaH2, F, NH2, OH, and pharmaceutically acti-"
},
{
"bbox": [
0.0498046875,
0.8388671875,
0.93359375,
0.8671875
],
"text": "T05 is sel... | |
1,325,850 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/dataset/mdu_3006_aug/page_images/1325850.png | In the described composition, "Ro" is interchangeably referred to as Carbon, a Tin atom, or Tin. | <markush><cxsmi>Cn1cc(Cl)c(*(=O)NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)n1 |(10.8107,-0.33522,;9.5976,0.547,;9.58946,2.04904,;8.17048,2.51217,;7.70821,3.93917,;7.28826,1.29904,;5.78826,1.29904,;5.03826,2.59808,;5.03826,0,;3.53826,0,;2.65658,1.21353,;3.12011,2.64011,;1.23,0.75,;1.23,-0.75,;2.65658,-1.21353,;3.12011,-2.64011,;-0.... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 28 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.810740 -0.335220 0.000000 0
M V30 2 N 9.597600 0.547000 0.000000 0
M V30 3 C 9.589460 2.049040 0.000000 0
M V30 4 C 8.170480 2.512170 0.000000 0
M V30 5 Cl 7.708210 3.939170 0... | CN1C=C(Cl)C(C(=O)NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)=N1 |$;;;;;;Ro;;;;;;;;;;;;;;;;;$| | Cn1cc(Cl)c(*(=O)NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)n1 |(10.8107,-0.33522,;9.5976,0.547,;9.58946,2.04904,;8.17048,2.51217,;7.70821,3.93917,;7.28826,1.29904,;5.78826,1.29904,;5.03826,2.59808,;5.03826,0,;3.53826,0,;2.65658,1.21353,;3.12011,2.64011,;1.23,0.75,;1.23,-0.75,;2.65658,-1.21353,;3.12011,-2.64011,;-0.07,-1.5,;-1.36,-... | Cn1cc(Cl)c(<r>Ro</r>(=O)NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)n1 | [
[
10.8107,
-0.33522
],
[
9.5976,
0.547
],
[
9.58946,
2.04904
],
[
8.17048,
2.51217
],
[
7.70821,
3.93917
],
[
7.28826,
1.29904
],
[
5.78826,
1.29904
],
[
5.03826,
2.59808
],
[
5.03826,
0
],
[
3.53826,
... | [
{
"bbox": [
0.720703125,
0.1953125,
0.732421875,
0.20703125
],
"text": "Cl"
},
{
"bbox": [
0.826171875,
0.373046875,
0.8349609375,
0.384765625
],
"text": "N"
},
{
"bbox": [
0.75,
0.3974609375,
0.759765625,
0.... | |
2,427,098 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2427098.png | wherein Rz represents oxygen, -CO-O-, a single covalent bond or O, and Ry is selected from the group consisting of C1-4-alkyl or Br, and Rq is a single bond, and B represents an integer of 11 or more, and R7 is selected from the group consisting of alkyl group and a substituted or unsubstituted C2 to C8 alkenyl group, ... | <markush><cxsmi>*C.*C.CCC(CC)Nc1n[n+]([O-])c2c*c*c2[n+]1[O-].[7*]C |(12.5962,12.6642,;11.696,11.1055,;12.5955,8.33537,;11.6967,9.89492,;2.25,11.2508,;3.54916,12.0006,;4.84808,11.2504,;4.84784,9.75042,;3.54868,9.00062,;6.14723,12.0002,;7.44615,11.25,;7.44615,9.75,;8.74615,9,;8.74615,7.5,;10.0462,9.75,;11.3461,9,;12.6462... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 22 4 0 0
M V30 BEGIN ATOM
M V30 1 C 2.250000 11.250830 0.000000 0
M V30 2 C 3.549160 12.000620 0.000000 0
M V30 3 C 4.848080 11.250420 0.000000 0
M V30 4 C 4.847840 9.750420 0.000000 0
M V30 5 C 3.548680 9.000620 0... | CCC(CC)NC1=[N+]([O-])C2=CC=CC=C2[N+]([O-])=N1.CC.CC.CC |$;;;;;;;;;;Rq;;Rz;;;;;;;R7;;Rd;;Ry$,m:18:6.17.15.14.9.7,m:20:10.11.12.13.14.9,m:22:10.11.12.13.14.9,Sg:n:0:D:ht,Sg:n:5:w:ht,Sg:n:2:X:ht,Sg:n:15:B:ht| | *C.*C.CCC(CC)Nc1n[n+]([O-])c2c*c*c2[n+]1[O-].[7*]C |(12.5962,12.6642,;11.696,11.1055,;12.5955,8.33537,;11.6967,9.89492,;2.25,11.2508,;3.54916,12.0006,;4.84808,11.2504,;4.84784,9.75042,;3.54868,9.00062,;6.14723,12.0002,;7.44615,11.25,;7.44615,9.75,;8.74615,9,;8.74615,7.5,;10.0462,9.75,;11.3461,9,;12.6462,9.75,;12.6462,1... | <r>Rd</r>C.<r>Ry</r>C.CCC(CC)Nc1n[n+]([O-])c2c<r>Rz</r>c<r>Rq</r>c2[n+]1[O-].<r>R7</r>C|Sg:n:4:D:ht,Sg:n:9:w:ht,Sg:n:6:X:ht,Sg:n:12:B:ht,m:23:10.11.12.14.19.20,m:1:14.15.16.17.18.19,m:3:14.15.16.17.18.19 | [
[
12.5962,
12.6642
],
[
11.696,
11.1055
],
[
12.5955,
8.33537
],
[
11.6967,
9.89492
],
[
2.25,
11.2508
],
[
3.54916,
12.0006
],
[
4.84808,
11.2504
],
[
4.84784,
9.75042
],
[
3.54868,
9.00062
],
[
6.14723,... | [
{
"bbox": [
0.65625,
0.388671875,
0.689453125,
0.4130859375
],
"text": "N+1"
},
{
"bbox": [
0.529296875,
0.2236328125,
0.55078125,
0.2666015625
],
"text": "N"
},
{
"bbox": [
0.0439453125,
0.6767578125,
0.955078125,... | |
3,202,616 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/3202616.png | wherein, in the Formulas 8-0 to (I),
e represents an integer of 20 or more. | <markush><cxsmi>NC(=O)c1ccccc1Sc1cnc2n[nH]c(N)c2c1 |(-7.50992,3.74907,;-6.20987,3.00083,;-4.91185,3.75259,;-6.20784,1.50083,;-7.49808,0.75125,;-7.49856,-0.74875,;-6.2088,-1.49917,;-4.90856,-0.74958,;-4.90808,0.75042,;-3.60892,1.50021,;-2.31,0.75,;-2.31,-0.75,;-1.01,-1.5,;0.29,-0.75,;1.72,-1.21,;2.6,0,;1.72,1.21,;2.1852... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 22 1 0 0
M V30 BEGIN ATOM
M V30 1 N -7.509920 3.749070 0.000000 0
M V30 2 C -6.209870 3.000830 0.000000 0
M V30 3 O -4.911850 3.752590 0.000000 0
M V30 4 C -6.207840 1.500830 0.000000 0
M V30 5 C -7.498080 0.751250... | NC(=O)C1=CC=CC=C1SC1=CC2=C(N)NN=C2N=C1 |$;;;;;;;;;;;;;;;;;;;$,Sg:n:0,1,2:e:ht| | NC(=O)c1ccccc1Sc1cnc2n[nH]c(N)c2c1 |(-7.50992,3.74907,;-6.20987,3.00083,;-4.91185,3.75259,;-6.20784,1.50083,;-7.49808,0.75125,;-7.49856,-0.74875,;-6.2088,-1.49917,;-4.90856,-0.74958,;-4.90808,0.75042,;-3.60892,1.50021,;-2.31,0.75,;-2.31,-0.75,;-1.01,-1.5,;0.29,-0.75,;1.72,-1.21,;2.6,0,;1.72,1.21,;2.18528,2.63601,;0.29,... | NC(=O)c1ccccc1Sc1cnc2n[nH]c(N)c2c1|Sg:n:0,1,2:e:ht | [
[
-7.50992,
3.74907
],
[
-6.20987,
3.00083
],
[
-4.91185,
3.75259
],
[
-6.20784,
1.50083
],
[
-7.49808,
0.75125
],
[
-7.49856,
-0.74875
],
[
-6.2088,
-1.49917
],
[
-4.90856,
-0.74958
],
[
-4.90808,
0.75042
],
... | [
{
"bbox": [
0.8935546875,
0.3984375,
0.9541015625,
0.4306640625
],
"text": "N"
},
{
"bbox": [
0.4560546875,
0.291015625,
0.4765625,
0.3251953125
],
"text": "S"
},
{
"bbox": [
0.63671875,
0.505859375,
0.6650390625,
... | |
126,875 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/126875.png | wherein
R is selected from the group consisting of aryl group, or sulfonate;
R0 is and Geminal N,N,N',N'-diamine (secondary);
R2 represents C1-C4alkoxy substituted with hydroxy C1-C4alkoxy amino and mono-and di-C1-C4alkylamino;
Y represents an integer of 5 or more. | <markush><cxsmi>*C.N#CCC1C=CC*1(=O)=O.[2*]C |(1.38738,5.39595,;2.84361,4.33794,;8.17978,3.67238,;6.80947,3.06227,;5.43915,2.45217,;4.22562,3.33384,;4.22562,4.83384,;2.79904,5.29737,;1.91736,4.08384,;2.79904,2.87032,;1.5,2.12032,;3.40914,1.5,;5.42562,4.08384,;3.62562,4.08384,),atomProp:0.dummyLabel.R:9.dummyLabel.R0:12.... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 12 1 0 0
M V30 BEGIN ATOM
M V30 1 N 8.179780 3.672380 0.000000 0
M V30 2 C 6.809470 3.062270 0.000000 0
M V30 3 C 5.439150 2.452170 0.000000 0
M V30 4 C 4.225620 3.333840 0.000000 0
M V30 5 C 4.225620 4.833840 0.00... | N#CCC1C=CCS1(=O)=O.CC.CC |$;;;;;;;R0;;;;R2;;R$,m:10:3.4.5.6.7,m:12:3.4.5.6.7,Sg:n:5:Y:ht| | *C.N#CCC1C=CC*1(=O)=O.[2*]C |(1.38738,5.39595,;2.84361,4.33794,;8.17978,3.67238,;6.80947,3.06227,;5.43915,2.45217,;4.22562,3.33384,;4.22562,4.83384,;2.79904,5.29737,;1.91736,4.08384,;2.79904,2.87032,;1.5,2.12032,;3.40914,1.5,;5.42562,4.08384,;3.62562,4.08384,),atomProp:0.dummyLabel.R:9.dummyLabel.R0:12.dummyLabel.R2,Sg... | <r>R</r>C.N#CCC1C=CC<r>R0</r>1(=O)=O.<r>R2</r>C|Sg:n:7:Y:ht,m:13:5.6.7.8.9,m:1:5.6.7.8.9 | [
[
1.38738,
5.39595
],
[
2.84361,
4.33794
],
[
8.17978,
3.67238
],
[
6.80947,
3.06227
],
[
5.43915,
2.45217
],
[
4.22562,
3.33384
],
[
4.22562,
4.83384
],
[
2.79904,
5.29737
],
[
1.91736,
4.08384
],
[
2.79... | [
{
"bbox": [
0.4658203125,
0.1650390625,
0.4775390625,
0.181640625
],
"text": "Y"
},
{
"bbox": [
0.30859375,
0.42578125,
0.3359375,
0.4560546875
],
"text": "O"
},
{
"bbox": [
0.0458984375,
0.7685546875,
0.5810546875... | |
978,044 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/978044.png | wherein G is 10 or 15. C is a number from 7 to 15. | <markush><cxsmi>COC1CSCS1 |(1.51572,-1.55616,;0.90622,-0.18557,;-0.58549,-0.02812,;-1.33549,1.27092,;-2.79525,0.95929,;-2.96101,-0.5336,;-1.58525,-1.13649,),,,Sg:n:0:C:ht:::,Sg:n:6:G:ht:::|</cxsmi><stable>G:10<n>15<ns>C:7-15</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 7 2 0 0
M V30 BEGIN ATOM
M V30 1 C 1.515720 -1.556160 0.000000 0
M V30 2 O 0.906220 -0.185570 0.000000 0
M V30 3 C -0.585490 -0.028120 0.000000 0
M V30 4 C -1.335490 1.270920 0.000000 0
M V30 5 S -2.795250 0.959290 ... | COC1CSCS1 |$;;;;;;$,Sg:n:0:C:ht,Sg:n:6:G:ht| | COC1CSCS1 |(1.51572,-1.55616,;0.90622,-0.18557,;-0.58549,-0.02812,;-1.33549,1.27092,;-2.79525,0.95929,;-2.96101,-0.5336,;-1.58525,-1.13649,),,,Sg:n:0:C:ht:::,Sg:n:6:G:ht:::| | COC1CSCS1|Sg:n:0:C:ht,Sg:n:6:G:ht | [
[
1.51572,
-1.55616
],
[
0.90622,
-0.18557
],
[
-0.58549,
-0.02812
],
[
-1.33549,
1.27092
],
[
-2.79525,
0.95929
],
[
-2.96101,
-0.5336
],
[
-1.58525,
-1.13649
]
] | [
{
"bbox": [
0.4970703125,
0.5263671875,
0.515625,
0.5546875
],
"text": "S"
},
{
"bbox": [
0.9443359375,
0.62109375,
0.9541015625,
0.6328125
],
"text": "C"
},
{
"bbox": [
0.54296875,
0.5634765625,
0.5537109375,
... | |
2,567,959 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2567959.png | <markush><cxsmi>CC(C)(C)OC(=O)N1CCN(C(=S)S)CC1 |(5.9472,0.20171,;5.19699,1.50062,;6.49591,2.25083,;4.44679,2.79954,;3.89808,0.75042,;2.59892,1.50021,;2.59868,3.00021,;1.3,0.75,;0,1.5,;-1.3,0.75,;-1.3,-0.75,;-2.59892,-1.50021,;-2.59868,-3.00021,;-3.89808,-0.75042,;0,-1.5,;1.3,-0.75,)|</cxsmi><stable></stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.947200 0.201710 0.000000 0
M V30 2 C 5.196990 1.500620 0.000000 0
M V30 3 C 6.495910 2.250830 0.000000 0
M V30 4 C 4.446790 2.799540 0.000000 0
M V30 5 O 3.898080 0.750420 0.00... | CC(C)(C)OC(=O)N1CCN(C(=S)S)CC1 |$;;;;;;;;;;;;;;;$| | CC(C)(C)OC(=O)N1CCN(C(=S)S)CC1 |(5.9472,0.20171,;5.19699,1.50062,;6.49591,2.25083,;4.44679,2.79954,;3.89808,0.75042,;2.59892,1.50021,;2.59868,3.00021,;1.3,0.75,;0,1.5,;-1.3,0.75,;-1.3,-0.75,;-2.59892,-1.50021,;-2.59868,-3.00021,;-3.89808,-0.75042,;0,-1.5,;1.3,-0.75,)| | CC(C)(C)OC(=O)N1CCN(C(=S)S)CC1 | [
[
5.9472,
0.20171
],
[
5.19699,
1.50062
],
[
6.49591,
2.25083
],
[
4.44679,
2.79954
],
[
3.89808,
0.75042
],
[
2.59892,
1.50021
],
[
2.59868,
3.00021
],
[
1.3,
0.75
],
[
0,
1.5
],
[
-1.3,
0.75
],
... | [
{
"bbox": [
0.283203125,
0.55078125,
0.302734375,
0.5732421875
],
"text": "N"
},
{
"bbox": [
0.1767578125,
0.740234375,
0.1904296875,
0.7626953125
],
"text": "S"
},
{
"bbox": [
0.6123046875,
0.234375,
0.6328125,
... | ||
2,091,782 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2091782.png | wherein, in the Formulas 2-2 to VI,
n is a number from 7-9 and U67 is independently selected from hydrogen atom, a substituted or unsubstituted C1 to C10 alkyl group, an electron withdrawing group and cyclopropylcarbonyl. | <markush><cxsmi>*C(C)c1ccc(-n2ccnc2)c(N(O)O)c1 |(-2.62589,5.29568,;-2.62589,3.79568,;-3.92493,3.04568,;-1.32685,3.04568,;-1.32661,1.54568,;-0.02649,0.79589,;1.27339,1.54609,;2.57243,0.79609,;2.72953,-0.6918,;4.19794,-1.00843,;4.94794,0.29061,;3.93953,1.40398,;1.27315,3.04609,;2.57195,3.79651,;2.57146,5.29651,;3.87122,3... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 18 1 0 0
M V30 BEGIN ATOM
M V30 1 U67 -2.625890 5.295680 0.000000 0
M V30 2 C -2.625890 3.795680 0.000000 0
M V30 3 C -3.924930 3.045680 0.000000 0
M V30 4 C -1.326850 3.045680 0.000000 0
M V30 5 C -0.026970 3.7958... | CC(C)C1=CC(N(O)O)=C(N2C=CN=C2)C=C1 |$U67;;;;;;;;;;;;;;;;$,Sg:n:6,7,8:n:ht| | *C(C)c1ccc(-n2ccnc2)c(N(O)O)c1 |(-2.62589,5.29568,;-2.62589,3.79568,;-3.92493,3.04568,;-1.32685,3.04568,;-1.32661,1.54568,;-0.02649,0.79589,;1.27339,1.54609,;2.57243,0.79609,;2.72953,-0.6918,;4.19794,-1.00843,;4.94794,0.29061,;3.93953,1.40398,;1.27315,3.04609,;2.57195,3.79651,;2.57146,5.29651,;3.87122,3.04693,;-0.02697... | <r>U67</r>C(C)c1ccc(-n2ccnc2)c(N(O)O)c1|Sg:n:13,14,15:n:ht | [
[
-2.62589,
5.29568
],
[
-2.62589,
3.79568
],
[
-3.92493,
3.04568
],
[
-1.32685,
3.04568
],
[
-1.32661,
1.54568
],
[
-0.02649,
0.79589
],
[
1.27339,
1.54609
],
[
2.57243,
0.79609
],
[
2.72953,
-0.6918
],
[
... | [
{
"bbox": [
0.58203125,
0.294921875,
0.6005859375,
0.31640625
],
"text": "N"
},
{
"bbox": [
0.7373046875,
0.5224609375,
0.755859375,
0.544921875
],
"text": "N"
},
{
"bbox": [
0.048828125,
0.7421875,
0.955078125,
... | |
1,357,976 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1357976.png | wherein, in Chemical Formula 9-7 to Chemical Formula 9-2,
K84 is selected from the group consisting of any suitable mesogenic group, or —SO2; v is 15 or 20; M' is a hydrocarbon group; E2 represents any suitable mesogenic group, or a 6-membered heteroaryl ring having 1 or 2 nitrogen atoms. | <markush><cxsmi>*=S(=O)(c1cccc(Nc2*c3c*ccc3nc2NS(=O)(=O)c2cccc(C)c2)c1)N1CCCCC1 |(-7.00989,-4.59553,;-6.49405,-6.00405,;-7.97074,-6.26747,;-5.19651,-5.25146,;-3.90176,-5.99322,;-2.60296,-5.2428,;-2.59892,-3.75062,;-3.89868,-3.00021,;-3.89892,-1.50021,;-2.6,-0.75,;-1.3,-1.5,;0,-0.75,;1.3,-1.5,;2.6,-0.75,;2.6,0.75,;1.3,1... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 41 1 0 0
M V30 BEGIN ATOM
M V30 1 C -7.795550 5.252710 0.000000 0
M V30 2 C -7.796270 3.752710 0.000000 0
M V30 3 C -6.496990 3.001460 0.000000 0
M V30 4 C -6.496990 1.500620 0.000000 0
M V30 5 S -5.198080 0.750420... | CC1=CC(S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC2=CC(S(=O)(=O)N3CCCCC3)=CC=C2)=CC=C1 |$;;;;;;;;;;;;;M';;;E2;;;;;;;K84;;;;;;;;;;;;;$,Sg:n:22,23,24:v:ht| | *=S(=O)(c1cccc(Nc2*c3c*ccc3nc2NS(=O)(=O)c2cccc(C)c2)c1)N1CCCCC1 |(-7.00989,-4.59553,;-6.49405,-6.00405,;-7.97074,-6.26747,;-5.19651,-5.25146,;-3.90176,-5.99322,;-2.60296,-5.2428,;-2.59892,-3.75062,;-3.89868,-3.00021,;-3.89892,-1.50021,;-2.6,-0.75,;-1.3,-1.5,;0,-0.75,;1.3,-1.5,;2.6,-0.75,;2.6,0.75,;1.3,1.5,;0,0.75,;-1.3... | <r>K84</r>=S(=O)(c1cccc(Nc2c(NS(=O)(=O)c3cccc(C)c3)nc3c(c<r>M'</r>cc3)<r>E2</r>2)c1)N1CCCCC1|Sg:n:1,0,2:v:ht:2 | [
[
-7.00989,
-4.59553
],
[
-6.49405,
-6.00405
],
[
-7.97074,
-6.26747
],
[
-5.19651,
-5.25146
],
[
-3.90176,
-5.99322
],
[
-2.60296,
-5.2428
],
[
-2.59892,
-3.75062
],
[
-3.89868,
-3.00021
],
[
-3.89892,
-1.50021
... | [
{
"bbox": [
0.3369140625,
0.3095703125,
0.3544921875,
0.328125
],
"text": "O"
},
{
"bbox": [
0.4443359375,
0.34375,
0.4736328125,
0.369140625
],
"text": "E2"
},
{
"bbox": [
0.2548828125,
0.5146484375,
0.26953125,
... | |
550,662 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/550662.png | wherein Rs is Magnesium. | <markush><cxsmi>CCc1*c(OC)c2nc(CN)sc2c1 |(-4.90808,0.75042,;-3.60892,1.50021,;-2.31,0.75,;-2.31,-0.75,;-1.01,-1.5,;-1.01,-3,;-2.30904,-3.75,;0.29,-0.75,;1.72,-1.21,;2.6,0,;4.1,0,;4.85,1.29904,;1.72,1.21,;0.29,0.75,;-1.01,1.5,),atomProp:3.dummyLabel.Rs|</cxsmi><stable>Rs:Magnesium</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C -4.908080 0.750420 0.000000 0
M V30 2 C -3.608920 1.500210 0.000000 0
M V30 3 C -2.310000 0.750000 0.000000 0
M V30 4 C -1.010000 1.500000 0.000000 0
M V30 5 C 0.290000 0.750000 ... | CCc1cc2sc(CN)nc2c(OC)n1 |$;;;;;;;;;;;;;;Rs$| | CCc1*c(OC)c2nc(CN)sc2c1 |(-4.90808,0.75042,;-3.60892,1.50021,;-2.31,0.75,;-2.31,-0.75,;-1.01,-1.5,;-1.01,-3,;-2.30904,-3.75,;0.29,-0.75,;1.72,-1.21,;2.6,0,;4.1,0,;4.85,1.29904,;1.72,1.21,;0.29,0.75,;-1.01,1.5,),atomProp:3.dummyLabel.Rs| | CCc1cc2c(c(OC)<r>Rs</r>1)nc(CN)s2 | [
[
-4.90808,
0.75042
],
[
-3.60892,
1.50021
],
[
-2.31,
0.75
],
[
-1.01,
1.5
],
[
0.29,
0.75
],
[
0.29,
-0.75
],
[
-1.01,
-1.5
],
[
-1.01,
-3
],
[
-2.30904,
-3.75
],
[
-2.31,
-0.75
],
[
1.72,
... | [
{
"bbox": [
0.8798828125,
0.18359375,
0.955078125,
0.2255859375
],
"text": "N"
},
{
"bbox": [
0.67578125,
0.189453125,
0.6953125,
0.2216796875
],
"text": "S"
},
{
"bbox": [
0.40234375,
0.3095703125,
0.4521484375,
... | |
1,190,031 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1190031.png | Rs is selected from the group consisting of as defined in claim 1 or a single bond and Ro is saturated ring containing at least one heteroatom and R is C1-C6 trichloroalkyl. | <markush><cxsmi>*C.*c1cccc(CSc2*c3nc(N)sc3c(OC(C)CO[Si](C)(C)C(C)(C)C)n2)c1F |(11.3855,9.56486,;9.93204,8.50304,;2.05,0.75,;2.04928,2.25,;0.75,2.99958,;0.75,4.50042,;2.04928,5.25167,;3.34856,4.50208,;4.64747,5.25229,;4.64723,6.75229,;5.94615,7.5025,;7.24615,6.7525,;8.54615,7.5025,;9.97615,7.0425,;10.8561,8.2525,;12.356... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 34 35 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.648080 11.252500 0.000000 0
M V30 2 C 5.947110 12.002500 0.000000 0
M V30 3 C 5.947110 13.502500 0.000000 0
M V30 4 O 4.648080 14.252500 0.000000 0
M V30 5 Si 4.648080 15.75250... | CC(CO[Si](C)(C)C(C)(C)C)OC1=NC(SCC2=C(F)C(F)=CC=C2)=NC2=C1SC(N)=N2.CC |$;;;;;;;;;;;;;;;;;;;;;Ro;;;;Rs;;;;;;;;R$,m:32:28.27.26.31.29| | *C.*c1cccc(CSc2*c3nc(N)sc3c(OC(C)CO[Si](C)(C)C(C)(C)C)n2)c1F |(11.3855,9.56486,;9.93204,8.50304,;2.05,0.75,;2.04928,2.25,;0.75,2.99958,;0.75,4.50042,;2.04928,5.25167,;3.34856,4.50208,;4.64747,5.25229,;4.64723,6.75229,;5.94615,7.5025,;7.24615,6.7525,;8.54615,7.5025,;9.97615,7.0425,;10.8561,8.2525,;12.3561,8.2525,;9.9761... | <r>R</r>C.<r>Ro</r>c1cccc(CSc2nc(OC(C)CO[Si](C)(C)C(C)(C)C)c3c(nc(N)s3)<r>Rs</r>2)c1F|m:1:12.13.14.16.17 | [
[
11.3855,
9.56486
],
[
9.93204,
8.50304
],
[
2.05,
0.75
],
[
2.04928,
2.25
],
[
0.75,
2.99958
],
[
0.75,
4.50042
],
[
2.04928,
5.25167
],
[
3.34856,
4.50208
],
[
4.64747,
5.25229
],
[
4.64723,
6.7522... | [
{
"bbox": [
0.3330078125,
0.7275390625,
0.33984375,
0.7392578125
],
"text": "F"
},
{
"bbox": [
0.3837890625,
0.4560546875,
0.39453125,
0.4677734375
],
"text": "N"
},
{
"bbox": [
0.5458984375,
0.5341796875,
0.556640... | |
221,993 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/221993.png | wherein
M7, J and X' represent N'-Carbohydrazide, W8, and L are alkyl group, and an alkyl group, Rk is C, CH, N or pharmaceutically acceptable salt thereof, R3 represents Ca, and S. | <markush><cxsmi>**c1[3*]sc2*c(*C)c(*(*)F)n12 |(3.36288,2.94608,;1.89528,2.63601,;1.43,1.21,;2.31,0,;1.43,-1.21,;0,-0.75,;-1.43,-1.21,;-2.31,0,;-3.81,0,;-4.56,-1.29904,;-1.43,1.21,;-1.89528,2.63601,;-0.89295,3.75196,;-3.36288,2.94608,;0,0.75,),atomProp:0.dummyLabel.W8:1.dummyLabel.M7:3.dummyLabel.R3:6.dummyLabel.J:8.dum... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C -4.560000 -1.299040 0.000000 0
M V30 2 X' -3.810000 0.000000 0.000000 0
M V30 3 C -2.310000 0.000000 0.000000 0
M V30 4 J -1.430000 -1.210000 0.000000 0
M V30 5 C 0.000000 -0.750... | CCc1nc2scc(CC)n2c1C(F)F |$;X';;J;;;R3;;M7;W8;;;Rk;;L$| | **c1[3*]sc2*c(*C)c(*(*)F)n12 |(3.36288,2.94608,;1.89528,2.63601,;1.43,1.21,;2.31,0,;1.43,-1.21,;0,-0.75,;-1.43,-1.21,;-2.31,0,;-3.81,0,;-4.56,-1.29904,;-1.43,1.21,;-1.89528,2.63601,;-0.89295,3.75196,;-3.36288,2.94608,;0,0.75,),atomProp:0.dummyLabel.W8:1.dummyLabel.M7:3.dummyLabel.R3:6.dummyLabel.J:8.dummyLabel.X':11.du... | <r>W8</r><r>M7</r>c1n2c(s<r>R3</r>1)<r>J</r>c(<r>X'</r>C)c2<r>Rk</r>(<r>L</r>)F | [
[
3.36288,
2.94608
],
[
1.89528,
2.63601
],
[
1.43,
1.21
],
[
0,
0.75
],
[
0,
-0.75
],
[
1.43,
-1.21
],
[
2.31,
0
],
[
-1.43,
-1.21
],
[
-2.31,
0
],
[
-3.81,
0
],
[
-4.56,
-1.29904
],
... | [
{
"bbox": [
0.630859375,
0.236328125,
0.6728515625,
0.265625
],
"text": "W8"
},
{
"bbox": [
0.5419921875,
0.2548828125,
0.5810546875,
0.2841796875
],
"text": "M7"
},
{
"bbox": [
0.375,
0.193359375,
0.390625,
... | |
1,262,193 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1262193.png | wherein
R2 is an amido group. | <markush><cxsmi>[2*]C(=O)OOC(CO)CO |(0,0,;0,1.5,;1.29904,2.25,;-1.29904,2.25,;-1.29904,3.75,;-2.59808,4.5,;-2.59808,6,;-3.89711,6.75,;-3.89711,3.75,;-5.19615,4.5,),atomProp:0.dummyLabel.R2|</cxsmi><stable>R2:an amido group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 0 0 0
M V30 BEGIN ATOM
M V30 1 R# 0.000000 0.000000 0.000000 0 MASS=2 RGROUPS=(1 2)
M V30 2 C 0.000000 1.500000 0.000000 0
M V30 3 O 1.299040 2.250000 0.000000 0
M V30 4 O -1.299040 2.250000 0.000000 0
M V30 5 O ... | CC(=O)OOC(CO)CO |$R2;;;;;;;;;$| | [2*]C(=O)OOC(CO)CO |(0,0,;0,1.5,;1.29904,2.25,;-1.29904,2.25,;-1.29904,3.75,;-2.59808,4.5,;-2.59808,6,;-3.89711,6.75,;-3.89711,3.75,;-5.19615,4.5,),atomProp:0.dummyLabel.R2| | <r>R2</r>C(=O)OOC(CO)CO | [
[
0,
0
],
[
0,
1.5
],
[
1.29904,
2.25
],
[
-1.29904,
2.25
],
[
-1.29904,
3.75
],
[
-2.59808,
4.5
],
[
-2.59808,
6
],
[
-3.89711,
6.75
],
[
-3.89711,
3.75
],
[
-5.19615,
4.5
]
] | [
{
"bbox": [
0.9365234375,
0.55859375,
0.9541015625,
0.5810546875
],
"text": "O"
},
{
"bbox": [
0.65234375,
0.39453125,
0.6708984375,
0.41796875
],
"text": "O"
},
{
"bbox": [
0.65234375,
0.55859375,
0.6708984375,
... | |
2,570,580 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2570580.png | R5, or Rz may be the same or different, and each represent C18H37,
R8 represents S-alkyl. | <markush><cxsmi>*C.[5*]C.[8*]C.c1cn2cnc3oncc3c2n1 |(0.94674,3.31382,;1.67921,4.95805,;3.87,9.015,;3.87,7.215,;8.10909,5.57897,;6.31789,5.40113,;0.75,4.715,;0.9,6.205,;2.37,6.525,;3.12,7.815,;4.62,7.815,;5.37,6.525,;6.84,6.205,;6.99,4.715,;5.62,4.105,;4.62,5.225,;3.12,5.225,;2.12,4.105,),atomProp:0.dummyLabel.Rz:2.dummy... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.750000 4.715000 0.000000 0
M V30 2 C 0.900000 6.205000 0.000000 0
M V30 3 N 2.370000 6.525000 0.000000 0
M V30 4 C 3.120000 7.815000 0.000000 0
M V30 5 N 4.620000 7.815000 0.00... | C1=CN2C=NC3=C(C=NO3)C2=N1.CC.CC.CC |$;;;;;;;;;;;;;Rz;;R5;;R8$,m:12:0.1.2.10.11,m:14:3.4.5.6.10.2,m:16:7.6.5.9.8| | *C.[5*]C.[8*]C.c1cn2cnc3oncc3c2n1 |(0.94674,3.31382,;1.67921,4.95805,;3.87,9.015,;3.87,7.215,;8.10909,5.57897,;6.31789,5.40113,;0.75,4.715,;0.9,6.205,;2.37,6.525,;3.12,7.815,;4.62,7.815,;5.37,6.525,;6.84,6.205,;6.99,4.715,;5.62,4.105,;4.62,5.225,;3.12,5.225,;2.12,4.105,),atomProp:0.dummyLabel.Rz:2.dummyLabel.R5:4.dummy... | <r>Rz</r>C.<r>R5</r>C.<r>R8</r>C.c1cn2cnc3oncc3c2n1|m:1:6.7.8.16.17,m:3:8.9.10.11.15.16,m:5:11.12.13.14.15 | [
[
0.94674,
3.31382
],
[
1.67921,
4.95805
],
[
3.87,
9.015
],
[
3.87,
7.215
],
[
8.10909,
5.57897
],
[
6.31789,
5.40113
],
[
0.75,
4.715
],
[
0.9,
6.205
],
[
2.37,
6.525
],
[
3.12,
7.815
],
[
4... | [
{
"bbox": [
0.052734375,
0.8642578125,
0.9560546875,
0.9013671875
],
"text": "R5, or Rz may be the same or different, and each represent C18H37,"
},
{
"bbox": [
0.7197265625,
0.5361328125,
0.7734375,
0.5869140625
],
"text": "N"
},
{
... | |
1,267,387 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1267387.png | Rk is independently selected from N-alkyl or a single covalent bond. | <markush><cxsmi>*=C(CC(=O)[O-])C(=O)O |(-1.94856,4.875,;-1.94856,3.375,;-0.64952,2.625,;0.64952,3.375,;1.94856,2.625,;0.64952,4.875,;-3.2476,2.625,;-3.2476,1.125,;-4.54663,3.375,),atomProp:0.dummyLabel.Rk|</cxsmi><stable>Rk:N-alkyl<n>a single covalent bond</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.948560 2.625000 0.000000 0
M V30 2 C 0.649520 3.375000 0.000000 0
M V30 3 O 0.649520 4.875000 0.000000 0 CHG=-1
M V30 4 C -0.649520 2.625000 0.000000 0
M V30 5 C -1.948560 3.3750... | O=C([O-])CC(=O)C(=O)O |$;;;;;Rk;;;$| | *=C(CC(=O)[O-])C(=O)O |(-1.94856,4.875,;-1.94856,3.375,;-0.64952,2.625,;0.64952,3.375,;1.94856,2.625,;0.64952,4.875,;-3.2476,2.625,;-3.2476,1.125,;-4.54663,3.375,),atomProp:0.dummyLabel.Rk| | <r>Rk</r>=C(CC(=O)[O-])C(=O)O | [
[
-1.94856,
4.875
],
[
-1.94856,
3.375
],
[
-0.64952,
2.625
],
[
0.64952,
3.375
],
[
1.94856,
2.625
],
[
0.64952,
4.875
],
[
-3.2476,
2.625
],
[
-3.2476,
1.125
],
[
-4.54663,
3.375
]
] | [
{
"bbox": [
0.04296875,
0.74609375,
0.8984375,
0.78125
],
"text": "Rk is independently selected from N-alkyl or a single covalent bond."
},
{
"bbox": [
0.5693359375,
0.216796875,
0.619140625,
0.2568359375
],
"text": "Rk"
},
{
"bbox"... | |
499,686 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/499686.png | wherein
Rp is N—R1, a ester bond, and pharmaceutically active salts of carboxylic acids of formula I. Rk is selected from a Germanium atom, or Tin. | <markush><cxsmi>C*12CCC(=O)N1CCC*[NH2+]2 |(0.84267,2.22501,;0.57,0.75,;2,1.21,;2.88,0,;2,-1.21,;2.46528,-2.63601,;0.57,-0.75,;-0.6,-1.69,;-2.06,-1.35,;-2.71,0,;-2.06,1.35,;-0.6,1.69,),atomProp:1.dummyLabel.Rk:10.dummyLabel.Rp|</cxsmi><stable>Rp:N—R1<n>a ester bond<ns>Rk:a Germanium atom<n>Tin</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 13 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.842670 2.225010 0.000000 0
M V30 2 Rk 0.570000 0.750000 0.000000 0
M V30 3 C 2.000000 1.210000 0.000000 0
M V30 4 C 2.880000 -0.000000 0.000000 0
M V30 5 C 2.000000 -1.210000 0... | CC12CCC(=O)N1CCCC[NH2+]2 |$;Rk;;;;;;;;;Rp;$| | C*12CCC(=O)N1CCC*[NH2+]2 |(0.84267,2.22501,;0.57,0.75,;2,1.21,;2.88,0,;2,-1.21,;2.46528,-2.63601,;0.57,-0.75,;-0.6,-1.69,;-2.06,-1.35,;-2.71,0,;-2.06,1.35,;-0.6,1.69,),atomProp:1.dummyLabel.Rk:10.dummyLabel.Rp| | C<r>Rk</r>12CCC(=O)N1CCC<r>Rp</r>[NH2+]2 | [
[
0.84267,
2.22501
],
[
0.57,
0.75
],
[
2,
1.21
],
[
2.88,
0
],
[
2,
-1.21
],
[
2.46528,
-2.63601
],
[
0.57,
-0.75
],
[
-0.6,
-1.69
],
[
-2.06,
-1.35
],
[
-2.71,
0
],
[
-2.06,
1.35
],
... | [
{
"bbox": [
0.2939453125,
0.2734375,
0.3291015625,
0.302734375
],
"text": "Rp"
},
{
"bbox": [
0.0458984375,
0.7431640625,
0.9560546875,
0.7646484375
],
"text": "Rp is N—R1, a ester bond, and pharmaceutically active salts of carboxyli-"
},... | |
975,300 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/975300.png | R3 is selected from the group consisting of C and N and Z45 is N and Z represents the same as in Formula (1), cyano group, -CH2OCH3, or a substituted or unsubstituted alkylamino group and X32 is selected from C, N and CH and Rz represents any suitable mesogenic group, —SO2, divalent linking group, or -O-CO-O-. | <markush><cxsmi>CC1NC(=O)CCC(=O)c2cn(c3*ccc[3*]23)OC1=O |(1.15931,3.5018,;0.24742,2.31081,;1.16766,0.99852,;1.16766,-0.60427,;2.59808,-1.05583,;0.24742,-1.91656,;-1.25948,-2.46264,;-2.80679,-2.04455,;-3.43112,-3.40845,;-4.32694,-1.0164,;-3.44526,0.19713,;-4.32694,1.41065,;-5.75353,0.94713,;-7.05257,1.69713,;-8.3516,0.9... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.159310 3.501800 0.000000 0
M V30 2 C 0.247420 2.310810 0.000000 0
M V30 3 N 1.167660 0.998520 0.000000 0
M V30 4 C 1.167660 -0.604270 0.000000 0
M V30 5 O 2.598080 -1.055830 0.... | CC1NC(=O)CCC(=O)C2=CN(OC1=O)C1=CC=CC=C21 |$;;;;;;;;;;;;;;;;Rz;;;;R3$| | CC1NC(=O)CCC(=O)c2cn(c3*ccc[3*]23)OC1=O |(1.15931,3.5018,;0.24742,2.31081,;1.16766,0.99852,;1.16766,-0.60427,;2.59808,-1.05583,;0.24742,-1.91656,;-1.25948,-2.46264,;-2.80679,-2.04455,;-3.43112,-3.40845,;-4.32694,-1.0164,;-3.44526,0.19713,;-4.32694,1.41065,;-5.75353,0.94713,;-7.05257,1.69713,;-8.3516,0.94713,;-8.3516,-0... | CC1NC(=O)CCC(=O)c2cn(c3<r>Rz</r>ccc<r>R3</r>23)OC1=O | [
[
1.15931,
3.5018
],
[
0.24742,
2.31081
],
[
1.16766,
0.99852
],
[
1.16766,
-0.60427
],
[
2.59808,
-1.05583
],
[
0.24742,
-1.91656
],
[
-1.25948,
-2.46264
],
[
-2.80679,
-2.04455
],
[
-3.43112,
-3.40845
],
[
... | [
{
"bbox": [
0.33984375,
0.287109375,
0.361328125,
0.302734375
],
"text": "Rz"
},
{
"bbox": [
0.048828125,
0.794921875,
0.794921875,
0.8193359375
],
"text": "he same as in Formula (1), cyano group, -CH2OCH3, or a substituted or unsubstituted... | |
2,430,466 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2430466.png | <markush><cxsmi>COC(=O)CCSSSCCC(=O)OC |(3.89711,6.75,;2.59808,7.5,;1.29904,6.75,;1.29904,5.25,;0,7.5,;-1.29904,6.75,;-2.59808,7.5,;-3.89711,6.75,;-5.19615,7.5,;-6.49519,6.75,;-7.79423,7.5,;-9.09327,6.75,;-9.09327,5.25,;-10.3923,7.5,;-11.6913,6.75,)|</cxsmi><stable></stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 14 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.897110 6.750000 0.000000 0
M V30 2 O 2.598080 7.500000 0.000000 0
M V30 3 C 1.299040 6.750000 0.000000 0
M V30 4 O 1.299040 5.250000 0.000000 0
M V30 5 C 0.000000 7.500000 0.00... | COC(=O)CCSSSCCC(=O)OC |$;;;;;;;;;;;;;;$| | COC(=O)CCSSSCCC(=O)OC |(3.89711,6.75,;2.59808,7.5,;1.29904,6.75,;1.29904,5.25,;0,7.5,;-1.29904,6.75,;-2.59808,7.5,;-3.89711,6.75,;-5.19615,7.5,;-6.49519,6.75,;-7.79423,7.5,;-9.09327,6.75,;-9.09327,5.25,;-10.3923,7.5,;-11.6913,6.75,)| | COC(=O)CCSSSCCC(=O)OC | [
[
3.89711,
6.75
],
[
2.59808,
7.5
],
[
1.29904,
6.75
],
[
1.29904,
5.25
],
[
0,
7.5
],
[
-1.29904,
6.75
],
[
-2.59808,
7.5
],
[
-3.89711,
6.75
],
[
-5.19615,
7.5
],
[
-6.49519,
6.75
],
[
-7.79... | [
{
"bbox": [
0.4931640625,
0.4794921875,
0.5048828125,
0.498046875
],
"text": "S"
},
{
"bbox": [
0.1416015625,
0.439453125,
0.158203125,
0.4580078125
],
"text": "O"
},
{
"bbox": [
0.2109375,
0.5595703125,
0.22851562... | ||
1,003,116 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1003116.png | wherein
Rv and R4 are each respectively the same as Rv and R4 in Formula (1);
J' represents N;
R3 represents Chlorine, Bromine, Potassium, or Fluorine. | <markush><cxsmi>*C*1C(CC)C(CC)N(C(N)=O)C1([4*])O.[3*]C |(3.28657,0.75,;2.28287,1.86472,;2.7464,3.2913,;4.17298,3.75483,;5.38651,2.87315,;6.75682,3.48325,;4.17298,5.25483,;5.38651,6.13651,;5.22971,7.62829,;2.7464,5.71835,;2.28287,7.14494,;0.81565,7.45681,;3.28657,8.25966,;1.86472,4.50483,;0.75,5.50852,;0.75,3.50113,;5.3... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.756820 3.483250 0.000000 0
M V30 2 C 5.386510 2.873150 0.000000 0
M V30 3 C 4.172980 3.754830 0.000000 0
M V30 4 C 4.172980 5.254830 0.000000 0
M V30 5 C 5.386510 6.136510 0.00... | CCC1C(CC)N(C(N)=O)C(O)(O)C1CC.CC |$;;;;;;;;;;;R4;;J';;Rv;;R3$,m:16:2.3.6.10.13| | *C*1C(CC)C(CC)N(C(N)=O)C1([4*])O.[3*]C |(3.28657,0.75,;2.28287,1.86472,;2.7464,3.2913,;4.17298,3.75483,;5.38651,2.87315,;6.75682,3.48325,;4.17298,5.25483,;5.38651,6.13651,;5.22971,7.62829,;2.7464,5.71835,;2.28287,7.14494,;0.81565,7.45681,;3.28657,8.25966,;1.86472,4.50483,;0.75,5.50852,;0.75,3.50113,;5.37298,4.50483,;3.... | <r>Rv</r>C<r>J'</r>1C(CC)C(CC)N(C(N)=O)C1(<r>R4</r>)O.<r>R3</r>C|m:17:2.3.6.9.13 | [
[
3.28657,
0.75
],
[
2.28287,
1.86472
],
[
2.7464,
3.2913
],
[
4.17298,
3.75483
],
[
5.38651,
2.87315
],
[
6.75682,
3.48325
],
[
4.17298,
5.25483
],
[
5.38651,
6.13651
],
[
5.22971,
7.62829
],
[
2.7464,
... | [
{
"bbox": [
0.0419921875,
0.779296875,
0.09765625,
0.802734375
],
"text": "(1);"
},
{
"bbox": [
0.04296875,
0.759765625,
0.9560546875,
0.7841796875
],
"text": "Rv and R4 are each respectively the same as Rv and R4 in Formula"
},
{
"... | |
1,724,080 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1724080.png | where R4 is C1-4-alkoxy and halogen-substituted alkyl. | <markush><cxsmi>[4*]C(F)([Rb])OC1(N)C=CC(C(=O)NC)=CC1 |(4.89047,-0.6748,;3.7413,-1.63886,;2.59213,-2.60291,;4.70536,-2.78802,;2.77724,-0.48969,;1.3,-0.75,;1.81273,-2.15965,;0,-1.5,;-1.3,-0.75,;-1.3,0.75,;-2.59892,1.50021,;-2.59868,3.00021,;-3.89808,0.75042,;-5.19699,1.50062,;0,1.5,;1.3,0.75,),atomProp:0.dummyLabel.R4|<... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C -5.196990 1.500620 0.000000 0
M V30 2 N -3.898080 0.750420 0.000000 0
M V30 3 C -2.598920 1.500210 0.000000 0
M V30 4 O -2.598680 3.000210 0.000000 0
M V30 5 C -1.300000 0.750000... | CNC(=O)C1=CCC(N)(OC(F)(F)F)C=C1 |$;;;;;;;;;;;;Rb;R4;;$| | [4*]C(F)([Rb])OC1(N)C=CC(C(=O)NC)=CC1 |(4.89047,-0.6748,;3.7413,-1.63886,;2.59213,-2.60291,;4.70536,-2.78802,;2.77724,-0.48969,;1.3,-0.75,;1.81273,-2.15965,;0,-1.5,;-1.3,-0.75,;-1.3,0.75,;-2.59892,1.50021,;-2.59868,3.00021,;-3.89808,0.75042,;-5.19699,1.50062,;0,1.5,;1.3,0.75,),atomProp:0.dummyLabel.R4| | <r>R4</r>C(F)(<r>Rb</r>)OC1(N)C=CC(C(=O)NC)=CC1 | [
[
4.89047,
-0.6748
],
[
3.7413,
-1.63886
],
[
2.59213,
-2.60291
],
[
4.70536,
-2.78802
],
[
2.77724,
-0.48969
],
[
1.3,
-0.75
],
[
1.81273,
-2.15965
],
[
0,
-1.5
],
[
-1.3,
-0.75
],
[
-1.3,
0.75
],
... | [
{
"bbox": [
0.7607421875,
0.3984375,
0.78515625,
0.4248046875
],
"text": "O"
},
{
"bbox": [
0.693359375,
0.51953125,
0.75,
0.552734375
],
"text": "N"
},
{
"bbox": [
0.0439453125,
0.8154296875,
0.890625,
0.853... | |
1,659,549 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1659549.png | in which
R3 is selected from the group consisting of a Carbon atom, Germanium, and a Tin atom; K1 is selected from alkoxy and heterocycle; Ro represents C1-C12-alkylcarbamoyl, C1-C4alkyl heterocyclyl, C1-C12-alkylthiocarbamoyl, halogen, C2-C6-alkenyl, an acyl group, fluorine, hydrogen, -CF3, or straight or branched C1... | <markush><cxsmi>***1c([3*](*)(*)F)[5*](*[30*]):*(C*)c(C#CC(C*)N2CC(CC)N(S(N)(=O)=O)CC2CC)c1CC.*C.*C |(0.75,5.25,;2.04904,6,;3.34808,5.25,;3.34808,3.75,;2.04904,3,;1.29904,4.29904,;0.75,2.25,;2.79904,1.70096,;4.64711,3,;4.64711,1.5,;3.34808,0.75,;5.94615,3.75,;7.24519,3,;7.24519,1.5,;5.94615,5.25,;7.24519,6,;8.54423,6.7... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 40 0 0 0
M V30 BEGIN ATOM
M V30 1 K1 7.245190 1.500000 0.000000 0
M V30 2 C 7.245190 3.000000 0.000000 0
M V30 3 B7 5.946150 3.750000 0.000000 0
M V30 4 C 5.946150 5.250000 0.000000 0
M V30 5 C 7.245190 6.000000 0.... | CCc1c(C#CC(CC)N2CC(CC)N(S(N)(=O)=O)CC2CC)c(CC)c(CC)c(C(F)(F)F)c1CC.CC.CC |$K1;;B₇;;;;;;Rp;;;;;;;;;;;;;;;;;;R;T8;Ro;;R₃;L;M7;;R5;B08;R₃₀;;Q83;;Rt$,m:37:2.34.29.26.23.3,m:39:10.11.14.19.20.9| | ***1c([3*](*)(*)F)[5*](*[30*]):*(C*)c(C#CC(C*)N2CC(CC)N(S(N)(=O)=O)CC2CC)c1CC.*C.*C |(0.75,5.25,;2.04904,6,;3.34808,5.25,;3.34808,3.75,;2.04904,3,;1.29904,4.29904,;0.75,2.25,;2.79904,1.70096,;4.64711,3,;4.64711,1.5,;3.34808,0.75,;5.94615,3.75,;7.24519,3,;7.24519,1.5,;5.94615,5.25,;7.24519,6,;8.54423,6.75,;9.84327,7.5,;... | <r>Ro</r><r>T8</r><r>R</r>1c(<r>R3</r>(<r>L</r>)(<r>M7</r>)F)<r>R5</r>(<r>B08</r><r>R30</r>):<r>B7</r>(C<r>K1</r>)c(C#CC(C<r>Rp</r>)N2CC(CC)N(S(N)(=O)=O)CC2CC)c1CC.<r>Q83</r>C.<r>Rt</r>C|m:38:2.3.8.11.14.34,m:40:20.21.22.25.30.31 | [
[
0.75,
5.25
],
[
2.04904,
6
],
[
3.34808,
5.25
],
[
3.34808,
3.75
],
[
2.04904,
3
],
[
1.29904,
4.29904
],
[
0.75,
2.25
],
[
2.79904,
1.70096
],
[
4.64711,
3
],
[
4.64711,
1.5
],
[
3.34808,
... | [
{
"bbox": [
0.2841796875,
0.1796875,
0.294921875,
0.189453125
],
"text": "T8"
},
{
"bbox": [
0.1201171875,
0.6787109375,
0.8310546875,
0.7041015625
],
"text": "alkenyl, an acyl group, fluorine, hydrogen, -CF3, or straight or branched C1-C-"... | |
2,587,476 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/2587476.png | in which
Condition 0: E0 is selected from —SO2, N-alkyl, -CO-O-, and -O-CO-. | <markush><cxsmi>C=NOc1ccc(C)c2*cccc12 |(-2.59904,5.25,;-2.59904,3.75,;-1.3,3,;-1.3,1.5,;-2.6,0.75,;-2.6,-0.75,;-1.3,-1.5,;-1.3,-3,;0,-0.75,;1.3,-1.5,;2.6,-0.75,;2.6,0.75,;1.3,1.5,;0,0.75,),atomProp:9.dummyLabel.E0|</cxsmi><stable>E0:—SO2<n>N-alkyl<n>-CO-O-<n>-O-CO-</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C -2.599040 5.250000 0.000000 0
M V30 2 N -2.599040 3.750000 0.000000 0
M V30 3 O -1.300000 3.000000 0.000000 0
M V30 4 C -1.300000 1.500000 0.000000 0
M V30 5 C -2.600000 0.750000... | C=NOC1=CC=C(C)C2=CC=CC=C12 |$;;;;;;;;;E0;;;;$| | C=NOc1ccc(C)c2*cccc12 |(-2.59904,5.25,;-2.59904,3.75,;-1.3,3,;-1.3,1.5,;-2.6,0.75,;-2.6,-0.75,;-1.3,-1.5,;-1.3,-3,;0,-0.75,;1.3,-1.5,;2.6,-0.75,;2.6,0.75,;1.3,1.5,;0,0.75,),atomProp:9.dummyLabel.E0| | C=NOc1ccc(C)c2c1ccc<r>E0</r>2 | [
[
-2.59904,
5.25
],
[
-2.59904,
3.75
],
[
-1.3,
3
],
[
-1.3,
1.5
],
[
-2.6,
0.75
],
[
-2.6,
-0.75
],
[
-1.3,
-1.5
],
[
-1.3,
-3
],
[
0,
-0.75
],
[
0,
0.75
],
[
1.3,
1.5
],
[
2.6,
... | [
{
"bbox": [
0.7265625,
0.65625,
0.8046875,
0.724609375
],
"text": "E0"
},
{
"bbox": [
0.1220703125,
0.8798828125,
0.2138671875,
0.904296875
],
"text": "in which"
},
{
"bbox": [
0.115234375,
0.9248046875,
0.88378906... | |
1,090,077 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1090077.png | <markush><cxsmi>CCCCCC=NO |(-6.49519,4.5,;-5.19615,3.75,;-3.89711,4.5,;-2.59808,3.75,;-1.29904,4.5,;0,3.75,;1.29904,4.5,;2.59808,3.75,),w:6.6|</cxsmi><stable></stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 C -6.495190 4.500000 0.000000 0
M V30 2 C -5.196150 3.750000 0.000000 0
M V30 3 C -3.897110 4.500000 0.000000 0
M V30 4 C -2.598080 3.750000 0.000000 0
M V30 5 C -1.299040 4.500000 0... | CCCCCC=NO |$;;;;;;;$| | CCCCCC=NO |(-6.49519,4.5,;-5.19615,3.75,;-3.89711,4.5,;-2.59808,3.75,;-1.29904,4.5,;0,3.75,;1.29904,4.5,;2.59808,3.75,),w:6.6| | CCCCCC=NO | [
[
-6.49519,
4.5
],
[
-5.19615,
3.75
],
[
-3.89711,
4.5
],
[
-2.59808,
3.75
],
[
-1.29904,
4.5
],
[
0,
3.75
],
[
1.29904,
4.5
],
[
2.59808,
3.75
]
] | [
{
"bbox": [
0.7763671875,
0.44921875,
0.8056640625,
0.4833984375
],
"text": "N"
},
{
"bbox": [
0.890625,
0.5146484375,
0.953125,
0.5498046875
],
"text": "O"
}
] | ||
2,082,663 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/dataset/mdu_3006_aug/page_images/2082663.png | In the described composition, K73 represents an optionally substituted alkyl or aryl moiety, while R7 denotes sulfur. K76 encompasses C1-C6 trifluoroalkyl, C1-C4 alkoxy aryl, a (C1-C6) alkyl group, and an aromatic heterocyclic group. L is represented as a methylene group (CH). R3 can be either bromine or C2-C6 alkenylc... | <markush><cxsmi>*C*1:*(CC)c(N)cnc1N1C[7*]C(N(C=N)C([3*])=O)C(C*)C1 |(0,-3,;-1.29904,-2.25,;-1.29904,-0.75,;0,0,;1.29904,-0.75,;2.59808,0,;0,1.5,;1.29904,2.25,;-1.29904,2.25,;-2.59808,1.5,;-2.59808,0,;-3.89711,-0.75,;-5.19615,0,;-6.49519,-0.75,;-6.49519,-2.25,;-7.79423,-3,;-7.79423,-4.5,;-9.09327,-5.25,;-9.09327,-2.25,;... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 26 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.598080 -0.000000 0.000000 0
M V30 2 C 1.299040 -0.750000 0.000000 0
M V30 3 L 0.000000 -0.000000 0.000000 0
M V30 4 C 0.000000 1.500000 0.000000 0
M V30 5 N 1.299040 2.250000 0... | CCc1c(N)cnc(N2CCC(N(C=N)C(N)=O)C(CC)C2)c1CC |$;;L;;;;;;;;R7;;;;;;R3;;;;K76;;Rl;;K73$| | *C*1:*(CC)c(N)cnc1N1C[7*]C(N(C=N)C([3*])=O)C(C*)C1 |(0,-3,;-1.29904,-2.25,;-1.29904,-0.75,;0,0,;1.29904,-0.75,;2.59808,0,;0,1.5,;1.29904,2.25,;-1.29904,2.25,;-2.59808,1.5,;-2.59808,0,;-3.89711,-0.75,;-5.19615,0,;-6.49519,-0.75,;-6.49519,-2.25,;-7.79423,-3,;-7.79423,-4.5,;-9.09327,-5.25,;-9.09327,-2.25,;-10.3923,-3,;-9.... | <r>K73</r>C<r>Rl</r>1:<r>L</r>(CC)c(N)cnc1N1C<r>R7</r>C(N(C=N)C(<r>R3</r>)=O)C(C<r>K76</r>)C1 | [
[
0,
-3
],
[
-1.29904,
-2.25
],
[
-1.29904,
-0.75
],
[
0,
0
],
[
1.29904,
-0.75
],
[
2.59808,
0
],
[
0,
1.5
],
[
1.29904,
2.25
],
[
-1.29904,
2.25
],
[
-2.59808,
1.5
],
[
-2.59808,
0
],
... | [
{
"bbox": [
0.0859375,
0.4833984375,
0.115234375,
0.5
],
"text": "N"
},
{
"bbox": [
0.3154296875,
0.3076171875,
0.3291015625,
0.3232421875
],
"text": "N"
},
{
"bbox": [
0.048828125,
0.71484375,
0.896484375,
0... | |
243,875 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/dataset/mdu_3005_aug/page_images/243875.png | In the described composition, Condition 0 specifies that the integer 'n' falls within the range of 15 to 18. | <markush><cxsmi>CNNC(=O)C(C)(C)C1CCOCC1 |(-5.47637,3.48535,;-4.17733,2.73535,;-2.87829,3.48535,;-1.57925,2.73535,;-1.57925,1.23535,;-0.28022,3.48535,;0.68397,4.63442,;-1.2444,4.63442,;1.01882,2.73535,;2.31834,3.48618,;3.61738,2.73618,;3.6169,1.23535,;2.31738,0.48452,;1.01834,1.23452,),Sg:n:0,1,2,3,4,5,6,7:n:ht:::|</cxs... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 14 1 0 0
M V30 BEGIN ATOM
M V30 1 C -5.476370 3.485350 0.000000 0
M V30 2 N -4.177330 2.735350 0.000000 0
M V30 3 N -2.878290 3.485350 0.000000 0
M V30 4 C -1.579250 2.735350 0.000000 0
M V30 5 O -1.579250 1.235350... | CNNC(=O)C(C)(C)C1CCOCC1 |$;;;;;;;;;;;;;$,Sg:n:0,1,2,3,4,5,6,7:n:ht| | CNNC(=O)C(C)(C)C1CCOCC1 |(-5.47637,3.48535,;-4.17733,2.73535,;-2.87829,3.48535,;-1.57925,2.73535,;-1.57925,1.23535,;-0.28022,3.48535,;0.68397,4.63442,;-1.2444,4.63442,;1.01882,2.73535,;2.31834,3.48618,;3.61738,2.73618,;3.6169,1.23535,;2.31738,0.48452,;1.01834,1.23452,),Sg:n:0,1,2,3,4,5,6,7:n:ht:::| | CNNC(=O)C(C)(C)C1CCOCC1|Sg:n:0,1,2,3,4,5,6,7:n:ht | [
[
-5.47637,
3.48535
],
[
-4.17733,
2.73535
],
[
-2.87829,
3.48535
],
[
-1.57925,
2.73535
],
[
-1.57925,
1.23535
],
[
-0.28022,
3.48535
],
[
0.68397,
4.63442
],
[
-1.2444,
4.63442
],
[
1.01882,
2.73535
],
[
... | [
{
"bbox": [
0.0419921875,
0.6650390625,
0.9560546875,
0.6884765625
],
"text": "In the described composition, Condition 0 specifies that the inte-"
},
{
"bbox": [
0.0478515625,
0.685546875,
0.6435546875,
0.708984375
],
"text": "ger 'n' falls... | |
1,493,030 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1493030.png | wherein
Condition 0: Q1 is selected from the group consisting of N—R1, or N-aryl. Condition 1: R3 represents -CH2CH2F, and C1-to C10-alkyl. Condition 2: M75 represents C. | <markush><cxsmi>*1CN(p2o*3ccccc3c3ccccc3o2)CCO1.[3*]C |(9.9173,4.59421,;8.43405,4.81778,;7.49882,3.64503,;6.01557,3.86859,;5.57344,5.30195,;4.17713,5.84996,;4.17713,7.34996,;2.87809,8.09996,;1.57905,7.34996,;1.57905,5.84996,;2.87809,5.09996,;2.65452,3.61672,;1.19213,3.28294,;0.75,1.84958,;1.77026,0.75,;3.23265,1.08378,... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 25 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.770260 0.750000 0.000000 0
M V30 2 C 0.750000 1.849580 0.000000 0
M V30 3 C 1.192130 3.282940 0.000000 0
M V30 4 C 2.654520 3.616720 0.000000 0
M V30 5 C 3.674780 2.517140 0.00... | C1=CC=C2C(=C1)OP(N1CCOCC1)OC1=CC=CC=C12.CC |$;;;;;;;;;;;;Q1;;;M75;;;;;;;R3$,m:21:16.17.18.19.20.15| | *1CN(p2o*3ccccc3c3ccccc3o2)CCO1.[3*]C |(9.9173,4.59421,;8.43405,4.81778,;7.49882,3.64503,;6.01557,3.86859,;5.57344,5.30195,;4.17713,5.84996,;4.17713,7.34996,;2.87809,8.09996,;1.57905,7.34996,;1.57905,5.84996,;2.87809,5.09996,;2.65452,3.61672,;1.19213,3.28294,;0.75,1.84958,;1.77026,0.75,;3.23265,1.08378,;3.67478,2.51714... | <r>Q1</r>1CN(p2o<r>M75</r>3ccccc3c3ccccc3o2)CCO1.<r>R3</r>C|m:22:5.6.7.8.9.10 | [
[
9.9173,
4.59421
],
[
8.43405,
4.81778
],
[
7.49882,
3.64503
],
[
6.01557,
3.86859
],
[
5.57344,
5.30195
],
[
4.17713,
5.84996
],
[
4.17713,
7.34996
],
[
2.87809,
8.09996
],
[
1.57905,
7.34996
],
[
1.579... | [
{
"bbox": [
0.498046875,
0.53515625,
0.517578125,
0.5556640625
],
"text": "O"
},
{
"bbox": [
0.0439453125,
0.79296875,
0.9560546875,
0.8203125
],
"text": "ition 1: R3 represents -CH2CH2F, and C1-to C10-alkyl. Condition 2: M75 represe-"
},... | |
1,138,416 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1138416.png | in which
g is an integer in the range 0 to 4 and J9 is O, NH, -O-CO- and N-aryl and R30 is independently selected from a cyano group or C1-C6 fluoroalkyl and V9 represents any suitable mesogenic group, or C=O and R5 represents 1-Diazene and R6 is selected from the group consisting of C, or Ge. | <markush><cxsmi>[30*]Cc1cc*cc1PCC*[6*](=O)C=C.[5*]C |(1.5,1.5,;2.79904,2.25,;2.79904,3.75,;1.5,4.5,;1.5,6,;2.79904,6.75,;4.09808,6,;4.09808,4.5,;5.39711,3.75,;6.69615,4.5,;7.99519,3.75,;9.29423,4.5,;10.5933,3.75,;10.5933,2.25,;11.8923,4.5,;13.1913,3.75,;4.04856,7.41423,;3.14856,5.85538,),atomProp:0.dummyLabel.R30:5.dum... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 1 0 0
M V30 BEGIN ATOM
M V30 1 C 13.191340 3.750000 0.000000 0
M V30 2 C 11.892300 4.500000 0.000000 0
M V30 3 R# 10.593270 3.750000 0.000000 0 MASS=6 RGROUPS=(1 6)
M V30 4 O 10.593270 2.250000 0.000000 0
M V30 ... | C=CC(=O)OCCPc1ccccc1CC.CC |$;;R6;;V9;;;;;;J9;;;;;R30;;R5$,m:16:8.13.12.11.10.9,Sg:n:0,1,2,3,4,5,6,7:g:ht| | [30*]Cc1cc*cc1PCC*[6*](=O)C=C.[5*]C |(1.5,1.5,;2.79904,2.25,;2.79904,3.75,;1.5,4.5,;1.5,6,;2.79904,6.75,;4.09808,6,;4.09808,4.5,;5.39711,3.75,;6.69615,4.5,;7.99519,3.75,;9.29423,4.5,;10.5933,3.75,;10.5933,2.25,;11.8923,4.5,;13.1913,3.75,;4.04856,7.41423,;3.14856,5.85538,),atomProp:0.dummyLabel.R30:5.dummyLabel.J9:11.du... | <r>R30</r>Cc1cc<r>J9</r>cc1PCC<r>V9</r><r>R6</r>(=O)C=C.<r>R5</r>C|Sg:n:15,14,12,13,11,10,9,8:g:ht,m:17:2.3.4.5.6.7 | [
[
1.5,
1.5
],
[
2.79904,
2.25
],
[
2.79904,
3.75
],
[
1.5,
4.5
],
[
1.5,
6
],
[
2.79904,
6.75
],
[
4.09808,
6
],
[
4.09808,
4.5
],
[
5.39711,
3.75
],
[
6.69615,
4.5
],
[
7.99519,
3.75
],... | [
{
"bbox": [
0.0478515625,
0.6298828125,
0.1484375,
0.6484375
],
"text": "in which"
},
{
"bbox": [
0.6904296875,
0.46484375,
0.6943359375,
0.4697265625
],
"text": "g"
},
{
"bbox": [
0.0458984375,
0.697265625,
0.9550... | |
3,187,611 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/3187611.png | wherein
R0, R1, or E81 represent divalent linking group, and a hydrocarbon group. | <markush><cxsmi>*=C=CCOc1c([1*]C)*c(CC)cc1CC |(-9.09327,0.75,;-7.79423,1.5,;-6.49519,2.25,;-5.19615,1.5,;-3.89711,2.25,;-2.59808,1.5,;-2.59808,0,;-3.89711,-0.75,;-3.89711,-2.25,;-1.29904,-0.75,;0,0,;1.29904,-0.75,;2.59808,0,;0,1.5,;-1.29904,2.25,;-1.29904,3.75,;-2.59808,4.5,),atomProp:0.dummyLabel.E81:7.dummyLabel.R1:9... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.598080 -0.000000 0.000000 0
M V30 2 C 1.299040 -0.750000 0.000000 0
M V30 3 C 0.000000 0.000000 0.000000 0
M V30 4 C 0.000000 1.500000 0.000000 0
M V30 5 C -1.299040 2.250000 0... | CCc1cc(CC)c(OCC=C=S)c(CC)c1 |$;;;;;;;;;;;;E81;;R1;;R0$| | *=C=CCOc1c([1*]C)*c(CC)cc1CC |(-9.09327,0.75,;-7.79423,1.5,;-6.49519,2.25,;-5.19615,1.5,;-3.89711,2.25,;-2.59808,1.5,;-2.59808,0,;-3.89711,-0.75,;-3.89711,-2.25,;-1.29904,-0.75,;0,0,;1.29904,-0.75,;2.59808,0,;0,1.5,;-1.29904,2.25,;-1.29904,3.75,;-2.59808,4.5,),atomProp:0.dummyLabel.E81:7.dummyLabel.R1:9.dummyLabel.R0| | <r>E81</r>=C=CCOc1c(<r>R1</r>C)<r>R0</r>c(CC)cc1CC | [
[
-9.09327,
0.75
],
[
-7.79423,
1.5
],
[
-6.49519,
2.25
],
[
-5.19615,
1.5
],
[
-3.89711,
2.25
],
[
-2.59808,
1.5
],
[
-2.59808,
0
],
[
-3.89711,
-0.75
],
[
-3.89711,
-2.25
],
[
-1.29904,
-0.75
],
... | [
{
"bbox": [
0.5830078125,
0.2958984375,
0.609375,
0.32421875
],
"text": "O"
},
{
"bbox": [
0.0439453125,
0.7255859375,
0.1357421875,
0.75
],
"text": "wherein"
},
{
"bbox": [
0.04296875,
0.783203125,
0.9091796875,
... | |
1,643,971 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/dataset/mdu_3005_aug/page_images/1643971.png | "The symbol Rz is assigned to Nitrogen; the value d ranges from 15 to 17; the variable q encompasses the values from 11 to 18." | <markush><cxsmi>CO*(C)C(=CC(=O)C(C)C)OP |(-6.49519,4.5,;-5.19615,3.75,;-3.89711,4.5,;-3.89711,6,;-2.59808,3.75,;-1.29904,4.5,;0,3.75,;0,2.25,;1.29904,4.5,;2.59808,3.75,;1.29904,6,;-2.59808,2.25,;-3.89711,1.5,),atomProp:2.dummyLabel.Rz,w:4.10,,,Sg:n:2:d:ht:::,Sg:n:9:q:ht:::|</cxsmi><stable>Rz:N<ns>d:15-17<ns>q:11-18</st... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 12 2 0 0
M V30 BEGIN ATOM
M V30 1 C -6.495190 4.500000 0.000000 0
M V30 2 O -5.196150 3.750000 0.000000 0
M V30 3 Rz -3.897110 4.500000 0.000000 0
M V30 4 C -3.897110 6.000000 0.000000 0
M V30 5 C -2.598080 3.75000... | COC(C)C(=CC(=O)C(C)C)OP |$;;Rz;;;;;;;;;;$,Sg:n:2:d:ht,Sg:n:9:q:ht| | CO*(C)C(=CC(=O)C(C)C)OP |(-6.49519,4.5,;-5.19615,3.75,;-3.89711,4.5,;-3.89711,6,;-2.59808,3.75,;-1.29904,4.5,;0,3.75,;0,2.25,;1.29904,4.5,;2.59808,3.75,;1.29904,6,;-2.59808,2.25,;-3.89711,1.5,),atomProp:2.dummyLabel.Rz,w:4.10,,,Sg:n:2:d:ht:::,Sg:n:9:q:ht:::| | CO<r>Rz</r>(C)C(=CC(=O)C(C)C)OP|Sg:n:2:d:ht,Sg:n:9:q:ht | [
[
-6.49519,
4.5
],
[
-5.19615,
3.75
],
[
-3.89711,
4.5
],
[
-3.89711,
6
],
[
-2.59808,
3.75
],
[
-1.29904,
4.5
],
[
0,
3.75
],
[
0,
2.25
],
[
1.29904,
4.5
],
[
2.59808,
3.75
],
[
1.29904,
... | [
{
"bbox": [
0.341796875,
0.333984375,
0.3720703125,
0.359375
],
"text": "Rz"
},
{
"bbox": [
0.4140625,
0.4599609375,
0.4296875,
0.4794921875
],
"text": "O"
},
{
"bbox": [
0.5546875,
0.4599609375,
0.5693359375,
... | |
547,414 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/547414.png | in which
R6 is selected from the group consisting of straight or branched C1-C4 alkyl and C2-C4alkenyl. | <markush><cxsmi>[6*]C(=O)C1(C)COC(C)=N1 |(1.72033,0.46426,;1.87669,-1.02757,;3.24683,-1.63808,;0.6629,-1.90889,;1.66594,-3.0242,;-0.33685,-3.01726,;-1.71262,-2.41437,;-1.54685,-0.92148,;-2.65907,0.08499,;-0.0871,-0.60985,),atomProp:0.dummyLabel.R6|</cxsmi><stable>R6:straight or branched C1-C4 alkyl<n>C2-C4alkenyl</stab... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C -2.659070 0.084990 0.000000 0
M V30 2 C -1.546850 -0.921480 0.000000 0
M V30 3 N -0.087100 -0.609850 0.000000 0
M V30 4 C 0.662900 -1.908890 0.000000 0
M V30 5 C 1.665940 -3.0242... | CC1=NC(C)(C(=O)Cl)CO1 |$;;;;;;;R6;;$| | [6*]C(=O)C1(C)COC(C)=N1 |(1.72033,0.46426,;1.87669,-1.02757,;3.24683,-1.63808,;0.6629,-1.90889,;1.66594,-3.0242,;-0.33685,-3.01726,;-1.71262,-2.41437,;-1.54685,-0.92148,;-2.65907,0.08499,;-0.0871,-0.60985,),atomProp:0.dummyLabel.R6| | <r>R6</r>C(=O)C1(C)COC(C)=N1 | [
[
1.72033,
0.46426
],
[
1.87669,
-1.02757
],
[
3.24683,
-1.63808
],
[
0.6629,
-1.90889
],
[
1.66594,
-3.0242
],
[
-0.33685,
-3.01726
],
[
-1.71262,
-2.41437
],
[
-1.54685,
-0.92148
],
[
-2.65907,
0.08499
],
[... | [
{
"bbox": [
0.0517578125,
0.740234375,
0.1455078125,
0.7646484375
],
"text": "in which"
},
{
"bbox": [
0.0498046875,
0.806640625,
0.1748046875,
0.8369140625
],
"text": "-C4alkenyl."
},
{
"bbox": [
0.6982421875,
0.1611328... | |
4,971 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/4971.png | in which
R2 is C6 to C30 aryl group unsubstituted or substituted with deuterium or C1 to C10 alkyl and Rc is selected from -O-CO-O-, and spacer groups having each independently 1 o 30 carbon atoms (linear or branched) and B2 is C and CH and R represents a Bromine atom, or a Lithium atom and G4 is N-acyl. | <markush><cxsmi>*C.S=C=*C1COC2(C*C*C2)O1.[2*]C |(0.79952,4.41423,;1.69952,2.85538,;8.97723,5.77487,;8.09555,4.56135,;7.21387,3.34782,;5.72209,3.50461,;4.97209,4.80365,;3.50487,4.49178,;3.34808,3,;2.04904,3.75,;0.75,3,;0.75,1.5,;2.04904,0.75,;3.34808,1.5,;4.71839,2.3899,;6.38632,4.75413,;4.82748,3.85413,),atomProp:0.dum... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 16 0 0 0
M V30 BEGIN ATOM
M V30 1 S 8.977230 5.774870 0.000000 0
M V30 2 C 8.095550 4.561350 0.000000 0
M V30 3 B2 7.213870 3.347820 0.000000 0
M V30 4 C 5.722090 3.504610 0.000000 0
M V30 5 C 4.972090 4.803650 0.0... | S=C=NC1COC2(CCCCC2)O1.CC.CC |$;;B₂;;;;;;G4;;Rc;;;;R2;;R$,m:13:3.4.5.6.12,m:15:7.8.9.10.11.6| | *C.S=C=*C1COC2(C*C*C2)O1.[2*]C |(0.79952,4.41423,;1.69952,2.85538,;8.97723,5.77487,;8.09555,4.56135,;7.21387,3.34782,;5.72209,3.50461,;4.97209,4.80365,;3.50487,4.49178,;3.34808,3,;2.04904,3.75,;0.75,3,;0.75,1.5,;2.04904,0.75,;3.34808,1.5,;4.71839,2.3899,;6.38632,4.75413,;4.82748,3.85413,),atomProp:0.dummyLabel.R:4.dumm... | <r>R</r>C.S=C=<r>B2</r>C1COC2(C<r>G4</r>C<r>Rc</r>C2)O1.<r>R2</r>C|m:16:5.6.7.8.14,m:1:8.9.10.11.12.13 | [
[
0.79952,
4.41423
],
[
1.69952,
2.85538
],
[
8.97723,
5.77487
],
[
8.09555,
4.56135
],
[
7.21387,
3.34782
],
[
5.72209,
3.50461
],
[
4.97209,
4.80365
],
[
3.50487,
4.49178
],
[
3.34808,
3
],
[
2.04904,
... | [
{
"bbox": [
0.8095703125,
0.3251953125,
0.8349609375,
0.3466796875
],
"text": "B2"
},
{
"bbox": [
0.0498046875,
0.740234375,
0.880859375,
0.7734375
],
"text": "m or C1 to C10 alkyl and Rc is selected from -O-CO-O-, and spacer gro-"
},
{... | |
530,032 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/530032.png | wherein, in Chemical Formula 0-7 to Chemical Formula 4-9,
R7 is a Magnesium atom,
R3 is C1-4-alkylthio,
Rq represents C1-C6 alkyl-OH. | <markush><cxsmi>*COC(=O)OC1[7*]OC1CC.[3*]C |(11.5893,4.65552,;10.5287,3.59486,;9.07976,3.98309,;8.0191,2.92243,;8.40733,1.47354,;6.57021,3.31066,;5.50955,2.25,;5.50955,0.75,;4.00955,0.75,;4.00955,2.25,;2.94889,3.31066,;1.5,2.92243,;2.80955,1.5,;4.60955,1.5,),atomProp:0.dummyLabel.Rq:7.dummyLabel.R7:12.dummyLabel.R3|</c... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 13 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.500000 2.922430 0.000000 0
M V30 2 C 2.948890 3.310660 0.000000 0
M V30 3 C 4.009550 2.250000 0.000000 0
M V30 4 O 4.009550 0.750000 0.000000 0
M V30 5 R# 5.509550 0.750000 0.0... | CCC1OCC1OC(=O)OCI.CC |$;;;;R7;;;;;;;Rq;;R3$,m:12:2.5.4.3| | *COC(=O)OC1[7*]OC1CC.[3*]C |(11.5893,4.65552,;10.5287,3.59486,;9.07976,3.98309,;8.0191,2.92243,;8.40733,1.47354,;6.57021,3.31066,;5.50955,2.25,;5.50955,0.75,;4.00955,0.75,;4.00955,2.25,;2.94889,3.31066,;1.5,2.92243,;2.80955,1.5,;4.60955,1.5,),atomProp:0.dummyLabel.Rq:7.dummyLabel.R7:12.dummyLabel.R3| | <r>Rq</r>COC(=O)OC1<r>R7</r>OC1CC.<r>R3</r>C|m:13:6.7.8.9 | [
[
11.5893,
4.65552
],
[
10.5287,
3.59486
],
[
9.07976,
3.98309
],
[
8.0191,
2.92243
],
[
8.40733,
1.47354
],
[
6.57021,
3.31066
],
[
5.50955,
2.25
],
[
5.50955,
0.75
],
[
4.00955,
0.75
],
[
4.00955,
2... | [
{
"bbox": [
0.91796875,
0.2099609375,
0.9541015625,
0.2392578125
],
"text": "Rq"
},
{
"bbox": [
0.400390625,
0.3955078125,
0.4365234375,
0.42578125
],
"text": "R3"
},
{
"bbox": [
0.0439453125,
0.68359375,
0.7998046... | |
1,349,664 | /mnt/volume/lum/multimodal-chemical-understanding/notebooks/markush_text_recognition/../../data/page_images/1349664.png | in which
U43 is selected from Ge, Si or C. | <markush><cxsmi>CC(C)(C)OC(=O)NNS(=O)(=O)*(F)(F)F |(0,0,;0,1.5,;0,3,;-1.5,1.5,;1.5,1.5,;2.25,2.79904,;1.5,4.09808,;3.75,2.79904,;4.5,4.09808,;6,4.09808,;5.73953,2.62086,;7.40954,3.58505,;6.75,5.39711,;8.04904,4.64711,;7.5,6.69615,;5.45096,6.14711,),atomProp:12.dummyLabel.U43|</cxsmi><stable>U43:Ge<n>Si<n>C</stable></ma... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C -0.000000 0.000000 0.000000 0
M V30 2 C -0.000000 1.500000 0.000000 0
M V30 3 C -0.000000 3.000000 0.000000 0
M V30 4 C -1.500000 1.500000 0.000000 0
M V30 5 O 1.500000 1.500000 ... | CC(C)(C)OC(=O)NNS(=O)(=O)C(F)(F)F |$;;;;;;;;;;;;U₄₃;;;$| | CC(C)(C)OC(=O)NNS(=O)(=O)*(F)(F)F |(0,0,;0,1.5,;0,3,;-1.5,1.5,;1.5,1.5,;2.25,2.79904,;1.5,4.09808,;3.75,2.79904,;4.5,4.09808,;6,4.09808,;5.73953,2.62086,;7.40954,3.58505,;6.75,5.39711,;8.04904,4.64711,;7.5,6.69615,;5.45096,6.14711,),atomProp:12.dummyLabel.U43| | CC(C)(C)OC(=O)NNS(=O)(=O)<r>U43</r>(F)(F)F | [
[
0,
0
],
[
0,
1.5
],
[
0,
3
],
[
-1.5,
1.5
],
[
1.5,
1.5
],
[
2.25,
2.79904
],
[
1.5,
4.09808
],
[
3.75,
2.79904
],
[
4.5,
4.09808
],
[
6,
4.09808
],
[
5.73953,
2.62086
],
[
7.409... | [
{
"bbox": [
0.748046875,
0.439453125,
0.7705078125,
0.4697265625
],
"text": "O"
},
{
"bbox": [
0.771484375,
0.3212890625,
0.7890625,
0.3505859375
],
"text": "S"
},
{
"bbox": [
0.880859375,
0.3623046875,
0.904296875... |
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