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benchmarks/sascore/subset_100/targets_with_sascore_1.5_2.5.tsv

@@ -1,101 +1,3 @@
-smiles	id	dataset	sascore
-O=C(O)COC1=CC2=C(C(OCC(=O)O)=C1)C1=C(CCC1)C(=O)O2	CNP0154650	coconut	2.426266099053164
-COC1=CC(C)=C(OC)C(CC=C(C)CCC=C(C)C)=C1	CNP0248184	coconut	2.489159409905854
-N#CCCN(C(=O)CN1CCN(S(=O)(=O)C2=CC=C(Cl)S2)CC1)C1=CC=C(F)C=C1	CHEMBL1897957	chembl	2.478397109661266
-NC1=NC(CC2=CC=CC=C2O)=NC2=CN(C3=CC=CC=C3)N=C12	CHEMBL3317554	chembl	2.447402474319688
-COC1=CC=C(NC2=NC(C3=CC=C(OC)C(C(N)=O)=C3)=CN3C=CN=C23)C=C1OC	CHEMBL3265010	chembl	2.405159123182818
-CC(C)(C)[Si](OCC1=CC=NNC1=O)(C1=CC=CC=C1)C1=CC=CC=C1	CHEMBL3416111	chembl	2.487818262852434
-NS(=O)(=O)C1=CC=CC(N2C(S)=NC3=CC=C(I)C=C3C2=O)=C1	CHEMBL4098958	chembl	2.4378386740727347
-CN1N=CC2=C(NC3=CC=C(F)C=C3)N=C(NCCCO)N=C21	CHEMBL583764	chembl	2.30334257017663
-O=C(NC1=NC2=CC=CC=C2C2=CN(C3=CC=CC=C3)N=C12)C1=CSC=N1	CHEMBL482183	chembl	2.475624807991867
-C[N+]1=CC=CC=C1/C=C/C1=CC=C(C2=CC=CC=C2Cl)O1	CHEMBL1186128	chembl	2.4802287402304035
-CSC1=CC=C(C2=NC3=CC4=CC=CN=C4C(Cl)=C3N2)C=C1	CHEMBL3809700	chembl	2.492398837955987
-CC1=CC=CC(CNC2=NC=C(CC3=CNC4=NC=C(Cl)C=C34)C=N2)=C1	CHEMBL3669000	chembl	2.4514560076822853
-CC1=NN(C2=CC=C(N3C(C4=CC=CC=C4)=CC4=CC=CC=C43)C=C2)C(=O)C1	CHEMBL3741747	chembl	2.2917039799347076
-CNCCCC1=CC(F)=CC(CCC2=CC(C)=CC(N)=N2)=C1	CHEMBL4079135	chembl	2.4368987914299343
-C/C=C/COC1=CC=C(C2=C(C)NC(C)=C(Cl)C2=O)C=C1	CHEMBL524411	chembl	2.487159800803523
-OC1(CNCC2=CC=NC(C3=CC=C(C(F)(F)F)C=C3)=N2)CCCC1	CHEMBL3696348	chembl	2.4718427854724165
-CC1=CC=C(C2=NN(CC(=O)NC3=CC=CC=C3C3=CC=CC=C3)N=N2)C(N2C=NN=N2)=C1	CHEMBL1519149	chembl	2.4695422349302376
-O=C1NC2=CC=CC=C2/C1=C\C1=CC=C2N=NNC2=C1	CHEMBL2407909	chembl	2.397895195652195
-O=C(NC1=NCCS1)C1=CC=C(N2CCCC2=O)C=C1	CHEMBL1463473	chembl	2.2951553179378568
-CC1=CC=C(C(C2=CC=C(C)O2)C2=CC=CC=C2N)O1	CNP0227197	coconut	2.4837457549056072
-CNCC1=CC(C(=O)N2CCCN(C3CC3)CC2)=CC=C1OC1=CC=C(SC)C(C)=C1	CHEMBL257221	chembl	2.4397052770289704
-N#C/C(=C\C1=CNN=C1C1=CC=CC=C1)C(=O)NC1CCCCCC1	CHEMBL1429076	chembl	2.444808965127203
-CCNC1=NC(SC2=CC=C(C)C=C2)=CC(C(F)(F)F)=N1	CHEMBL1389433	chembl	2.446774389662938
-CN(CC1=CC=C(CCC(C)(C)O)C=C1)CC1(CO)CC1	CHEMBL3472973	chembl	2.416136737841075
-N=C1C=CC(C2=CC=C(OCC3=CC=CC([N+](=O)[O-])=C3)C=C2)=NN1CCCC(=O)O	CHEMBL1851928	chembl	2.404247426403348
-CN1CCCN(C(=O)CC2(CC(=O)O)CCCC2)CC1	CHEMBL1619391	chembl	2.3905473887980317
-CC1=CC=C(N2C(C)=CC(/C=N/NC3=CC=C([N+](=O)[O-])C=N3)=C2C)C(C)=C1	CHEMBL1736171	chembl	2.4613635002995604
-COC(=O)N1CC=C(C2=CC=C(C3=NOC(CNC(C)=O)=C3)C=C2)CC1	CHEMBL2111617	chembl	2.4826989281331002
-O=C(NC1=CC=CC(OC2=CC=CC3=C2NC(=O)N3)=C1)C1=CC=C2SC=CC2=C1	CHEMBL597618	chembl	2.3756390391682842
-O=C(N1CC(C2=CC=CN=C2)C1)C1(C2=CC=C(F)C=C2)CCOCC1	CHEMBL3474290	chembl	2.480389697715104
-CC(C)C1=CC=C(C2=C(C#N)C(=O)NC(C3=CC=CS3)=C2)C=C1	CHEMBL3120675	chembl	2.3209284120270883
-CC1=CC(C)=C2C(CC(=O)NC3=NC=CS3)=COC2=C1	CHEMBL1470409	chembl	2.390349803488604
-CC1=NN2C=NN=C2C(NCCC2=CC=C(O)C=C2)=C1	CHEMBL3238252	chembl	2.4294319757627907
-CNC1CN(C2=NC(N)=NC3=CC(C4CCCC4)=CC=C23)C1	CHEMBL2376790	chembl	2.4912376429010425
-CC1=CC=CC=C1/C=C\C1=CC=CC(C(F)(F)P(=O)(O)O)=C1	CHEMBL1183939	chembl	2.4113333571867557
-CCOC1=CC=CC=C1C1=NC(O)=C2N=C3C=CC(C)=CN3C2=N1	CHEMBL366025	chembl	2.4757431718829945
-COC1=CC(NC(=S)N2CCN(S(C)(=O)=O)CC2)=CC(OC)=C1	CHEMBL1516841	chembl	2.16742328945735
-CC1=NC(N2CCOCC2)=NC(N2CCC(C)CC2)=C1[N+](=O)[O-]	CHEMBL1312435	chembl	2.492533382441289
-O=C(C1=CC=C(Cl)C=C1Cl)N1CCN2C(=NN=C2C2=CN=CC=N2)C1	CHEMBL2218136	chembl	2.4685550823304876
-O=C(C[N+]1=CC=C2C(=C1)N=NN2C1=CC=CC=C1)C1=CC=C(Cl)C=C1	CHEMBL1620264	chembl	2.4551852720038276
-CCN(C1=CC=CC(C)=C1)S(=O)(=O)C1=CC=C(C2=CC(C)=NO2)S1	CHEMBL1539311	chembl	2.484124422818951
-C1=CC=C(SCC2=NN=C(C3=CC=C4NC=NC4=C3)S2)C=C1	CHEMBL3929044	chembl	2.4566184620818614
-NCCC1=CC=C(C2=C(O)C=CC3=C2C2=C(SC=C2)C(=O)N3)C=C1	CHEMBL3667217	chembl	2.433707051481658
-FC1=CC=CC2=C1N=C(NC1=NC3=C(CCCC3)S1)S2	CHEMBL2093218	chembl	2.4496962386769656
-O=C1C(OC2=C(Br)C=CC=C2)=C(C(F)(F)F)OC2=C1C=CC(O)=C2	CNP0170627	coconut	2.3953020347592506
-O=S(=O)(C1=CC=C(C2=CC=C(O)N=N2)O1)N1CCN(C2=CC=CC=C2)CC1	CHEMBL1419593	chembl	2.4075969677551807
-O=C(O)C1=CC(C2=CSC=C2)=C2C=CC(OCC3=CC(C(F)(F)F)=CC=C3Cl)=CC2=C1	CHEMBL3719109	chembl	2.4334172314538556
-C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)C	CHEMBL1179278	chembl	2.148920948714469
-OCC1=CC(OCC2=CC(COC3=CC(CO)=CC(CO)=C3)=CC(COC3=CC(CO)=CC(CO)=C3)=C2)=CC(CO)=C1	CNP0066790	coconut	2.372398804430148
-NC1=CC(S(=O)(=O)O)=CC(C(=O)NC2=CC(S(=O)(=O)O)=CC(C(=O)O)=C2)=C1	CNP0446935	coconut	2.3354479553374805
-CN1C(C2=NOC(C3CCN(C(=O)NC4=CC=CC=C4Cl)CC3)=N2)=NC2=CC=CC=C21	CHEMBL1823616	chembl	2.4231021651408593
-CCCC1=NN=C2C(N(C)S(=O)(=O)C3=CC=CC=C3)=NC3=CC=CC=C3N12	CHEMBL1497292	chembl	2.3904070807191413
-CCCCCC(=O)C1=CC(CC(C(=O)OC)C(=O)OC)=CC2=CC(OC)=C(OC)C=C12	CHEMBL1357044	chembl	2.4930667805254725
-CC1=CC=C(CN2C=C(C3=CC=C4NN=CC4=C3)N=N2)C(C)=C1	CHEMBL1984432	chembl	2.3629728384158533
-O=C(C1=CC=C(C2=C(F)C=CC=C2F)O1)N1C=CC=N1	CHEMBL3823049	chembl	2.4888008156343524
-C1=CC=C(C2=NC=C(C3=CN=C(C4=CC=CC=C4)O3)C=N2)C=C1	CHEMBL3931258	chembl	2.0349103415357064
-CC(C)NC(=O)C1=C(C(=O)O)C(CSC2=CC=C(F)C=C2)=NO1	CHEMBL1360991	chembl	2.495919992754054
-O=C(NC1=CC=C(CCS(=O)(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1)C1CCCCC1	CHEMBL4206186	chembl	2.4477194626024446
-O=S(=O)(/C=C/C1=CC=CC=C1OCC1=CC=CC=C1)CS(=O)(=O)/C=C/C1=CC=CC=C1OCC1=CC=CC=C1	CHEMBL375883	chembl	2.498974059121469
-CC1=CC(C)=C(NC2=CC(OC3=C(C)C=C(C)C=C3C)=NC=N2)C(C)=C1	CHEMBL2151719	chembl	2.387123720232891
-C=CC1=CC=C(SC2=CC=CC=C2CN(C)C)C(N)=C1	CHEMBL190703	chembl	2.4333369492375923
-O=C1C=NN(C2=CC=C(S(=O)(=O)C3=CC=C(Br)C=C3)C=C2)C(=O)N1	CHEMBL281954	chembl	2.229317993427447
-ClC1=CC=CC=C1CC/N=C(/NC1=CC=C(Br)C=N1)SCC1=CC=CC=C1	CHEMBL170861	chembl	2.4500476755673297
-O=S(=O)(NC1=CC=C(C2=NN3C=NN=C3C=C2)C=C1)C1=CC=CS1	CHEMBL1888074	chembl	2.370942034759249
-N#C/C(=C\C1=CC=C(SC2=NC3=CC=CC=C3N2)O1)C1=CC=CC=C1	CHEMBL1303115	chembl	2.4951121509375582
-OC1=NC(CSC2=NC=C(C3=CC=C(F)C=C3)N2CC2=CC=CO2)=NC2=CC=CC=C12	CHEMBL1432848	chembl	2.467958986780758
-COC(=O)C1=C(C)C2=C(SCC(=O)N3CCC(C(=O)O)CC3)N=C(C)N=C2S1	CHEMBL1389013	chembl	2.489845906301026
-COC1=CC(OC)=C(NC(=O)C2=C(C)OC3=NC=NC(N4CCCCC4)=C23)C=C1Cl	CHEMBL1533858	chembl	2.4876762046838934
-C#CCN(C)CC(=C)C1=CC=C(CNC2=CC=CC=C2)C=C1	CHEMBL3559069	chembl	2.361424456087857
-O=C(O)CCC1=C(C(=O)O)NC2=CC(C3=CC=CC=C3)=CC(C3=CC=CC=C3)=C12	CHEMBL3915176	chembl	2.2509253478418927
-NC1=CC=C(C(CC2=CC=NC3=CC=CC=C23)CC2=CC=NC3=CC=CC=C23)C=C1	CHEMBL2354400	chembl	2.3177283110441547
-CC(CO)(CO)NCCCC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34	CHEMBL1194946	chembl	2.486856566386738
-OCCN1CCN(CC/C=C2/C3=CC=CC=C3CSC3=CC=CC=C23)CC1	CHEMBL1625186	chembl	2.474894423376483
-CSC1=NN=C(C2=NC(C(C)C)=CS2)N1C1=CC=CC=C1	CHEMBL1099111	chembl	2.4228459281244774
-CCNCCCNC1CCC(NCCCNCC)CC1	CHEMBL78739	chembl	2.3620059810678313
-CC(C)(C)NC1=C(C2=CC=C(O)C=C2)N=C2C=CC(Cl)=CN12	CHEMBL1477707	chembl	2.3510363458374517
-CC1=NC=CC=C1COC1=CC=C(C2=CC=NC(N3CCNCC3)=C2)C(F)=C1	CHEMBL4096874	chembl	2.4079576384712933
-CN1CCN(C2=NC3=CC=C(Cl)C=C3OC3=CC(F)=CC=C23)CC1	CHEMBL387054	chembl	2.45049701803684
-ClC1=CC=C2C(=C1)C1=CC(Cl)=CC=C1N2CCC1=NN=NN1	CHEMBL3819108	chembl	2.369780328340603
-CN1/C(=C\C(=O)C2=CC=CN=C2Cl)C(C)(C)C2=CC=CC=C21	CHEMBL1301470	chembl	2.4579831302006276
-CCN(CC)C1=CC=C(OC)C2=NC(C3=C(OC)C=C(COC)C=C3OC)=CC=C12	CHEMBL2160167	chembl	2.4915641426283006
-CCCN1C(C2=CC=C(N3C=NC=N3)C=C2)=NC2=C(F)C=C(F)C=C21	CHEMBL561317	chembl	2.4185723900227956
-O=P(N/N=C/C1=CC=CC=N1)(OC1=CC=CC=C1)OC1=CC=CC=C1	CHEMBL3278443	chembl	2.494380550105957
-O=C1NC(=S)N(CC2=CC=CN=C2)C2=NC(C3=CC=CC=C3O)=CC=C12	CNP0114601	coconut	2.4367593356175057
-CC1=CC=CC(N/C(S)=N/[C@@H](C)C2=CC=CC3=CC=CC=C23)=N1	CHEMBL144248	chembl	2.477812074662422
-NC1=CC=CC=C1C1=NC=CN=C1C1CN(C2=CC=C3C=CC=CC3=N2)C1	CHEMBL3687105	chembl	2.461175426297613
-C/C(CC1=CC=CC=C1)=N\NC1=NN=C2C(=N1)NC1=CC=CC=C12	CHEMBL3616868	chembl	2.445032803990019
-NS(=O)(=O)C1=CC=C(F)C=C1NS(=O)(=O)/C=C/C1=CC=C(Cl)C(Cl)=C1	CHEMBL3961503	chembl	2.442351350987204
-COC(=O)C1=CC2=C(C=CO2)N1CC(=O)NC1=CC=CC(SC)=C1	CHEMBL1409425	chembl	2.3710821252569865
-NC(=O)C1=CC2=C(CCC2)N=C1OC1=CC=CC(CN2CCCC2)=C1F	CHEMBL3484038	chembl	2.468038720232892
-COC1=CC(OC)=C(OC)C=C1C=C1C(=O)OC(C)(C)OC1=O	CHEMBL1214099	chembl	2.453058135256713
-CC1=CC=C(C2=C(CN)C(CC(C)C)=NC(C)=C2C(=O)OCCCC(=O)O)C=C1	CHEMBL4116891	chembl	2.45433989717848
-OC1=CC=C2C(=C1)CCN(C1=CC=CC=C1)C2C1=CC=C(F)C=C1	CHEMBL103650	chembl	2.4793910397445416
-CCCCCCCCCCC/C(=N/O)C1=CC=C(O)C2=NC=CC=C12	CHEMBL1970667	chembl	2.42416277463818
-COC1=CC=C(CC2=CN(C)C3=C(C4=CC=CO4)N=CN=C23)C=C1	CHEMBL1254594	chembl	2.497157639154855
-BrC1=CC=CC=C1CN1C(C2=CN=CS2)=NC2=CC=CC=C21	CHEMBL1415642	chembl	2.336975428192675
-CC1=CC(C)=CC(C2=CC=C(C(C)(C)CCCO)C=C2O)=C1	CHEMBL396628	chembl	2.3322602802636805
-O=C1C2=C(CN1C1=CC=CC=C1)C(=O)N1N=C(C3=CC=CC=C3)C=C1N2CC1=CC=CC=C1	CHEMBL300887	chembl	2.4658280398469703
-CC1=CC(NC(=O)CSCC(=O)N(C)CC2=CC=C(Cl)C=C2Cl)=NO1	CHEMBL1867506	chembl	2.3451208013940334
-O=C1CC(=O)N(C2CCCC2)C(=O)N1CCC1=CC=C(Cl)C(Cl)=C1	CHEMBL2380907	chembl	2.365756340155345
+version https://git-lfs.github.com/spec/v1
+oid sha256:d65e59e490613c857e281226db13b4a23977587f1de70fd2c7d8fefc77676981
+size 8949

benchmarks/sascore/subset_100/targets_with_sascore_2.5_3.5.tsv

@@ -1,101 +1,3 @@
-smiles	id	dataset	sascore
-CSC1=NC2=C(C=NN2C2=CC=C(Cl)C=C2)C2=NCCCN12	CHEMBL3443810	chembl	2.916002443725219
-OC1=C(O)C(C(=C(Cl)Cl)C2=CC=C(Cl)C=C2)=CC=C1Cl	CNP0280970	coconut	2.5442568210324623
-CC(C)C1=CC=C(C2OOC(C3=CC=C(C(C)(C)C)C=C3)OO2)C=C1	CHEMBL570543	chembl	2.662125741671149
-CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N)C=C2)C=CC1=N	CNP0066927	coconut	2.694657406109929
-CCCN(CCC)C1CCC2=CC=C3NC=C(C(=O)C(=O)N(CC)CC)C3=C2C1	CHEMBL71139	chembl	3.3314449155175065
-CNC1=NC2=CC=C(N(C)CC3=CC=NN=C3)C3=C(C)C=CC1=C23	CHEMBL293810	chembl	3.0874100615151026
-N#C[C-](C#N)C1=NC2=CC=CC=C2N=C1[N+]1=CC=CC(NC(=O)C2=CC=C(F)C=C2)=C1	CHEMBL1469951	chembl	3.36565201820914
-CC1=NC(C2=CC(C)=C(OCCCC3=CC(C[S+](C)[O-])=NO3)C(C)=C2)=NO1	CHEMBL78743	chembl	3.3386575752675007
-C1CSCCSCCCSCCSCCCSCCSCCCSCCSC1	CHEMBL1973675	chembl	3.2760805521879997
-CC1=NC(C)=C(/C=C2\CNC/C(=C\C3=NC(C)=C(C)N=C3C)C2=O)N=C1C	CHEMBL4061873	chembl	3.4864781447902047
-CCN(CC)CCN1N=C2C3=CC(O)=CC=C3SC3=C2C1=CC=C3NCCN1CCOC1=O.Cl.O	CHEMBL1202553	chembl	3.199679587908242
-OC(C1=CC=NC=C1)(C1=CC=C2N=C(Cl)C(CC3=CC=C(Cl)C=C3)=C(Cl)C2=C1)C1=CN=CS1	CHEMBL3325742	chembl	3.424375695264848
-CC(C)SC(=S)N1CC(C)(C)CS/C1=N\C1=CC=CC=C1C(C)C	CHEMBL248342	chembl	3.255262863161616
-O=S1(=O)N=C(NC2(C3=CC=CC(Cl)=C3)CCC2)NC2=C1SC(Cl)=C2	CHEMBL383992	chembl	3.3204755135192947
-CC1=C(C#N)C(C2=CC=C3N=CC=CC3=C2)C(C#N)=C(C)N1	CHEMBL1528083	chembl	3.461708866203063
-O=C1C2CC3=C(C=CC=C3)CN2C(=O)N1C1CCS(=O)(=O)C1	CNP0321123	coconut	3.3072393872948753
-O=C(O)C1=CC=C(C2=C(/C=C/C3=CC=C4CCCCC4=N3)N=C3C(N4CCOCC4)=CC=NN23)C=N1	CHEMBL3957754	chembl	3.2085897654865256
-CC(C)CCN1CCN(C2CSCCSC2)CC1CCO	CHEMBL1572272	chembl	3.450708229813065
-CCC1=C(Cl)C2=C(N3CC(NC(=O)COC)C3)N=C(SC3=CN=C4N=CC=NC4=C3)N=C2N1	CHEMBL2338012	chembl	3.3768358080822454
-ClCCN(CC#CCCCC#CCN(CCCl)CCCl)CCCl	CHEMBL2010036	chembl	3.4501256471874804
-CCC=CN(CCCCCCCCCCCCCCCCCN(C)C(C)=O)CN(C)C(C)=O	CNP0299939	coconut	2.964378958792313
-NC1=CC2=C3C(=C1)OC1=CC(N)=CC4=C1C3C1=C(C=C(N)C=C1O4)O2	CHEMBL2006953	chembl	3.008325343657541
-O=C1NC(=O)C2=C(N=CN2CC2=C(Br)C(Br)=C(O)C(O)=C2)N1	CNP0282474	coconut	3.0599679725713713
-CC1=CC(C)=C(C2=NN3C(C)=NN=C3SC2C)C=C1C	CHEMBL1348818	chembl	3.4616376075695374
-CC1(C)NCC(C2=CC=C(Cl)C(Cl)=C2)C2=CC=C(C3=CC=C(C(F)(F)F)N=N3)C=C21	CHEMBL3703729	chembl	3.3533865568549546
-C1=CC2=NSN=C2C(C2=CC=C(C3=CC=C(C4=CC=C(C5=CC=CC6=NSN=C56)N4)C4=NSN=C34)N2)=C1	CHEMBL1983074	chembl	3.282419890519522
-CN(CC1=NC=CN1C1=CC=C2C(=C1)CCN2C(=O)C1=CC(C(N)=O)=NN1C1=CC=C2ON=C(N)C2=C1)S(C)(=O)=O	CHEMBL398979	chembl	3.247390367727661
-OC1=CC=C(/C=C/C2=CN(/C=C/C3=CC=C(O)C=C3)N=N2)C=C1	CHEMBL3741472	chembl	2.7933670978877245
-COC1=CC=C2N=CC=C([C@H](O)CN3CCC(NCC4=CC(C)=C5OCCOC5=C4)CC3)C2=N1	CHEMBL548462	chembl	3.264766680824893
-CC1=C(F)C=NC=C1C1=CC(F)=C2C(=C1)CCC1=NN=CN21	CHEMBL3415175	chembl	2.9641761044395043
-CC1=NNC(C)=C1C1=CC(C2=C(C)ON=C2C)=CC2=C1N=C(C1CC1)N2	CHEMBL3974456	chembl	3.004237919389899
-OC1=C(F)C(F)=C(/N=N/C2=C(F)C(F)=C(O)C(F)=C2F)C(F)=C1F	CHEMBL79036	chembl	3.0457657753062453
-CC(F)(F)C(C1CCC(O)CC1)(C1CCC(O)CC1)C(F)(F)F	CNP0445463	coconut	3.2075147822406844
-COCCOCCNC(C)C1=CC2=C(S1)SC(S(N)(=O)=O)=C2	CHEMBL1195095	chembl	3.4300110434907305
-CCC1=C(SC2=C(C)C=CC=C2C)NC2=NC(N)=NC(N)=C12	CHEMBL227064	chembl	2.962675437892937
-NC1=NC=CC(C2=CC3=C(C4=CC=NC(N)=N4)C4=C(O)C=CN=C4N3C(N)=N2)=N1	CHEMBL378141	chembl	3.263426181947546
-CNC1=NC2=C(SC(C3=CC=CC(CCN)=C3)=C2)N2C(C)=CN=C12	CHEMBL437586	chembl	2.8099351451271417
-COC(=O)C(C)NC(=O)C1CN(C(=O)NC(C)C)CCN1C(C)=O	CNP0455209	coconut	3.0643897061293313
-CC(CSC1=NC2=C(C(=N)N1C1=CC=CC=C1)C(=S)N(C1=CC=CC=C1)C(=S)N2C1=CC=CC=C1)CN(C)C	CHEMBL1978874	chembl	3.487534185802061
-COC1=C(OC)C(=O)OC(CCCCCCCCCCSC)=C1C	CNP0182360	coconut	2.6179196007753216
-CN(/C=C/C1=[N+](C)C2=CC=C(Cl)C=C2C1(C)C)C1=CC=CC=C1	CHEMBL578677	chembl	2.814387128743066
-[C-]#[N+]C1=CC=CC=C1/C=C/C1=CC=CC=C1C(F)(F)F	CHEMBL3612381	chembl	2.5699292569298997
-COCCN(C)CC1=C(C2=CC=C(NC(=O)NOC)C=C2)SC2=C1C(=O)N(CCOC)C(=O)N2CC1=C(F)C=CC=C1F	CHEMBL1800669	chembl	3.0626930838486874
-CCC[C@H](CNC)NC[C@@H](CCC)NCCC1CCCC1	CHEMBL575412	chembl	3.3279776654286257
-O/N=C/C(=N\N=C\N1CCNCC1)C1=CC=C(F)C=C1	CHEMBL3194336	chembl	3.3545173869033746
-NC1=NC(O)=C2N=C(CCNC3CCC(C(=O)O)CC3)CNC2=N1	CHEMBL286342	chembl	3.1853031659809687
-O/N=C(/C1=CC=CN=C1OC1=CC=C(N2C=NC=N2)C=C1)N1CC=CC1	CHEMBL1862359	chembl	2.828272246706417
-CSCCNCC(C)(C)C1=CC=C(NC(=O)C2=NC(C#N)=CN2)C(C2=CCC(C)(C)CC2)=C1	CHEMBL3639596	chembl	3.4656569316857446
-O=C(NC1CCCCC1)OCC1CSCCS(=O)(=O)N1	CHEMBL3392545	chembl	3.49689578938772
-CCS(=O)(=O)N1CC2=C(C1)N(C(C)C)N=C2CN1C=CC=C1	CHEMBL3441363	chembl	3.132971780894197
-NC1=C2CCCCC2=NC2=C1C(C1=CC=CC=C1Br)C1=CC=C3C=CC=NC3=C1O2	CHEMBL4080318	chembl	3.2871049008603466
-CC1=CC(C2=CC=CC3=C2C=CN3)=C(Cl)C2=C1NC(C)(C)CC2C	CHEMBL258193	chembl	3.3470499966085736
-NC1=NON=C1N1N=NC(C(=O)N/N=C/C2=CC(Br)=CC=C2O)=C1CSC1=NCCS1	CHEMBL2359911	chembl	3.2513590190734423
-O=C(NS(=O)(=O)N1CC(F)C1)C1=CC(C2CC2)=C(OCC2CCC(F)(F)CC2)C=C1F	CHEMBL3658007	chembl	3.1232553519540467
-C#CC1=CC(F)=CC(NC(C)C2=CC(C(=O)N(C)C)=CC3=C2OC(N2CCOCC2)=CC3=O)=C1	CHEMBL3656420	chembl	3.483224892087315
-CC(=O)C(=NNC1=CC2=C(C([N+](=O)[O-])=C1C)C(C)(C)CC2(C)C)C(C)=O	CHEMBL1481254	chembl	3.3742519923339245
-FC1=CC=C(C2=C(C3=CC=NC=C3)C3=C4N=C(CC5=CC=CC=C5)NC4=CC=C3N2)C=C1	CHEMBL331215	chembl	3.0359366411813618
-CC1=C(O)C(/C=N/NC2=NC=CC=N2)=C(CO)C=[N+]1C	CHEMBL1179532	chembl	3.2452655206661625
-O=C1C2=C(CCCCCC2)OC(O)=C1C(C1CC1)C1CC1	CHEMBL55834	chembl	2.954579735164895
-CC(CC1=CC=C([Si](C)(C)C)C=C1)CN1C[C@@H](C)O[C@@H](C)C1	CHEMBL3754401	chembl	3.4450110374870127
-N#CN/C(=N/CC1=CC=[N+]([O-])C=C1)N1CCC(=C2C3=CC=C(Cl)C=C3CCC3=CC(Br)=CN=C23)CC1	CHEMBL352022	chembl	3.4198201272147815
-C=CCN1C(=O)C2CN(C(=O)CC3(CC(=O)O)CCCC3)CCN2C1=O	CNP0446642	coconut	3.327107560383019
-CC1=C(CCN(C)CC2=NN3CCN(CC4=NC=CN4)CC3=C2)SC=N1	CHEMBL3474479	chembl	3.1065321210426085
-NC(=S)N/N=C1/C=C(NC2=CC=CC=C2Cl)C(NC2=CC=CC=C2Cl)=NC1=O	CHEMBL3262496	chembl	3.0793358796188466
-CCOC1=CC(C2=CC=C(SC)C=C2)=CC(=NC2=CC(C)=CC(C)=C2)C2=C(C)OC(C)=C12	CNP0366149	coconut	2.8360048193190135
-CN1CCC(=C2C3=CC(SC(F)(F)F)=CC=C3C=CN3C=CC=C23)CC1	CHEMBL424967	chembl	3.3078286578628298
-CC1=CC=C(/C(=C/SC2CCCCC2)N2C=C(SC3CCCCC3)C(C3=CC=C(C)C=C3)=N2)C=C1	CHEMBL1289404	chembl	3.111100769286713
-NCCCC(=O)C1=CN(C2=CC=C3COB(O)C3=C2)C=C1	CHEMBL3263181	chembl	3.088705158893708
-COC1=C(N2CCN3C=C(C(=O)O)N=C3C2)C(F)=C([N+](=O)[O-])C2=C1N(C1CC1)C=C(C(=O)O)C2=O	CHEMBL260707	chembl	3.2497692854613938
-CC=CC=CC(=O)OC1=C(C2=CC=C(O)C=C2)C(=O)C(O)=C(C2=CC=C(O)C=C2)C1=O	CNP0253330	coconut	2.9339518252481938
-COC(CNC(C)=C(C(C)=O)C(C(C)=O)=C(C)O)OC	CNP0343229	coconut	3.2870958858891743
-COCC1=CC(N)=C(NC2=CC=C(C#N)C=C2)C=C1OC1=C(C)C=C(/C=C/C#N)C=C1C	CHEMBL3353969	chembl	2.8205078962420895
-O=C1C=CC2(OC3=CC=CC4=CC=CC(=C34)O2)C2=CC=CC(OCC3=CC=C(C4=CC=CC(Cl)=C4)O3)=C12	CHEMBL329895	chembl	3.41822238674583
-CC1=CC=C2C(=O)N(C3=CC4=C(C=C3F)OC(C)C(=O)N4CC#CI)C(=O)C2=C1	CHEMBL2269622	chembl	3.380650300132893
-CC1=CC=C(S(=O)(=O)NC(/C(=C/C2=COC=C2)[N+](=O)[O-])C2=CC=CO2)C=C1	CHEMBL2047920	chembl	3.420481057048878
-CC1=CC2=C(C=C1C1=NNC(=O)CC1)C(C)(C)C(=O)N2	CHEMBL54337	chembl	2.93074460658025
-CCCC[C@H](CC(=O)NN)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	CHEMBL120479	chembl	3.275071679769507
-NS(=O)(=O)OC1=CC=C2C=C(C3=CC=C(NP4(=O)OCCCO4)C=C3)C(=O)OC2=C1	CHEMBL3818455	chembl	3.165921091561721
-CC1=NSC(C)=C1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1	CHEMBL1784366	chembl	3.4828409898972943
-CC(=O)NC(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N	CNP0352768	coconut	3.4945354867720377
-C=CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)CCC1=CC=C(C(=O)OC2=CC=C(C(=N)N)C=C2F)S1	CHEMBL3943096	chembl	3.323632764467871
-CS/C(C)=N/OC(=O)N(C)SN(C(=O)NC(=O)C1=CC=CC=C1Cl)C1=CC=C(C(F)(F)F)C=C1	CHEMBL2251255	chembl	3.1205807579748566
-CC1=NN2C(NCCC3=CC=CN3C)=CC(C(C)C)=NC2=C1	CHEMBL3480835	chembl	2.7579754663678973
-C(=CC1=CC2=C(C=C1N=CC1=CC=CC=C1)NC(C1=CC=CC=C1)C2)C1=CC=CC=C1	CNP0377622	coconut	3.036370049955999
-CCNC(=O)C1=NOC(C2=CC(C(C)C)=C(O)C=C2O)=C1NC(=O)C1=CC=C2N=COC2=C1	CHEMBL1941076	chembl	2.996145894896449
-CCNC1CCC2=CC=C(CCCNS(=O)(=O)CC3CC3)C=C2C1CC1=CC=CC(F)=C1	CHEMBL3673339	chembl	3.4013768017626393
-O=C1/C(=C/C2=CC=C(Cl)C(Cl)=C2)SC(=S)N1NS(=O)(=O)C1=CC=CS1	CHEMBL201550	chembl	2.653097390022797
-N#CC1=C(SCC(N)=O)N2C=NN=C2C2=C1CCCC2	CHEMBL1668554	chembl	3.1844850261606688
-CCCC1=NC(C)=C(CNC2=NC(C)=NC3=C2N=C(C)O3)S1	CHEMBL3476813	chembl	2.9512074762934564
-CC1=CC=C2C(NC3CC3)=NOC2=C1C1=CC=C2C(N3CCOC[C@@H]3C)=NN=CC2=C1	CHEMBL522877	chembl	3.4479083129832944
-ClC1=CC=C(Cl)C(C2=CC=C(/C=N/C3=NNC=N3)O2)=C1	CHEMBL3194658	chembl	3.037461949237591
-CC(C)(C)/N=C\NC1=NC2=C(N1)N(CC1CC1)C(=O)N(CC1CC1)C2=O	CHEMBL358574	chembl	3.416629489463661
-O=S1(=O)OC2=CC=CC=C2N=C2C1=CC=CN2CCC1=CC=CC2=CC=CC=C12	CHEMBL458231	chembl	3.1244357812497316
-NC1=NC(N2CCNCC2)=C2CCCC3(CCCCC3)C2=N1	CHEMBL1081683	chembl	3.2209469014788965
-CN(C)C1=CC=CC=C1C[S+]([O-])C1=NC=CN1C1=CN=CC=N1	CHEMBL349321	chembl	3.2541575292078777
-CC1=C(C#N)C(=O)NC(=O)/C1=C\C1=C(O)N(C2=CC=C(Cl)C=C2)N=C1C	CHEMBL3487026	chembl	2.778690377871028
-CCOC(=O)C1=C(C2=CC=CC=C2)N(C2=CC=CC(N/N=C(/C(C)=O)C(=O)OC(C)(C)C)=C2)N=C1C(=O)NC1=NN=C(S(N)(=O)=O)S1	CHEMBL1276023	chembl	3.230665468411699
-N#CSCCCCCCCC(O)CCCCCCCCSC(N)=O	CNP0042694	coconut	3.3179175491175217
-O=C(O)C1=CC2=CC=C(C3=CC=C4OC(F)(F)OC4=C3)C=C2N1O	CHEMBL1910187	chembl	2.709279417078422
-CC1(C)N=C(N)N=C(N)N1C1=CC=C(C#C[Si](C)(C)C)C=C1	CHEMBL33409	chembl	3.0361590807851924
+version https://git-lfs.github.com/spec/v1
+oid sha256:de30a737567fbb130425a38a43e82a8a492d07928e32590bf26e317e0ad19162
+size 9358

benchmarks/sascore/subset_100/targets_with_sascore_3.5_4.5.tsv

@@ -1,101 +1,3 @@
-smiles	id	dataset	sascore
-CCC(C)N1C(=O)/C(=C\NNC2=NC3=C(C(=O)N(C)C(=O)N3C)N2C)C(=O)NC1=S	CHEMBL1491266	chembl	3.5302871036575505
-NC(=O)CC[C@H](N)C(=O)OC[C@@H]1S[C@H](CC=O)S[C@@H]1COC(=O)[C@@H](N)CCC(N)=O	CHEMBL561191	chembl	4.470588055835926
-CSC1=NC(=O)/C(=N\NC2=CC=C([As](=O)(O)O)C=C2)C(N)=N1	CHEMBL3561684	chembl	3.5712095110329116
-CC(=O)N(C)C(=O)C1=C(C2=CC=C(F)C=C2)OC2=CC(N(C)S(C)(=O)=O)=C(C3=CC=C4OCN5C(=CC6=C(F)C=CC=C65)C4=N3)C=C12	CHEMBL3926257	chembl	3.5085650360217686
-O=C(CCCCC(=O)N1CC[N+]2(CCCC2)CC1)N1CC[N+]2(CCCC2)CC1	CHEMBL1183446	chembl	4.023512770041372
-COC1=CC(C(CC=C(C)C)SCC=C(C)C)=C(OC)C2=C1/C(=N/O)C=C/C2=N\O	CHEMBL4165517	chembl	4.306021756565617
-CC(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1=CC=C(C(=O)C2=CC=CS2)C=C1	CHEMBL497677	chembl	3.534027620363836
-C[N+](C)=C1C=CC2=C(C3=CC=C(C(=S)N4CCOCC4)S3)C3=CC4=C5C(=C3[Se]C2=C1)CCCN5CCC4	CHEMBL3558579	chembl	3.7230623292350824
-CC1=CC2=C(C=C1C)[N+](C)=CN2CC(O)COCC1CC=CCC1	CHEMBL1739969	chembl	3.9557957177647536
-NC(=O)C1=C2NC3=C(C(=O)CCC3)C(C3=CC=C(SC4=NC5=CC=CC=C5N4)O3)C2=NN1	CHEMBL3393465	chembl	3.7589268480547497
-CCCCCC[S+]([O-])C1=NSN=C1C1=CCCN(C)C1	CHEMBL76296	chembl	3.7887654250152494
-N#CC(C#N)=C[C@H]1CC[C@H](C2=C3C4=C(N=CN3N=N2)NC=C4)CC1	CHEMBL3898818	chembl	3.5636002765174917
-C[N+]1=C(/C=C/NC2=CC=CC=C2Cl)C(C)(C)C2=CC=CC=C21	CHEMBL1619575	chembl	4.084197147709093
-FC1=CC=C(C2=CSC3=NC4=C(CNC/C4=C\C4=CC=CC=C4Cl)C(C4=CC=CC=C4Cl)N23)C=C1	CHEMBL3104320	chembl	3.5357972242064246
-CC1=NC2=NC(N[C@H](CC#N)C3=CC=CC(Cl)=C3)=NN2C(NC[C@@H](N)C2=CSC=C2)=C1	CHEMBL4078017	chembl	3.813083349290297
-CC[C@H]1CN(C(=O)C2(C#N)CC2)C[C@H]1NC1=C(C(N)=O)C=NN2C=C(C3=CN(CC(C)(C)O)N=C3C)N=C12	CHEMBL3966881	chembl	4.285031520759018
-CCOC(=O)NC1=CC=C(S(=O)(=O)I)C=C1.CCOC(=O)NC1=CC=C(S(=O)(=O)I)C=C1.CN(C=O)C1=C(N(C)C=O)C(N(C)C=O)=C(N(C)C=O)C(=O)C1=O	CHEMBL2219697	chembl	4.004269291147853
-CC1=CC(C2=C(O)C=CC(C(=O)C=CC3=CC=C(O)C=C3)=C2O)C(C(=O)C2=C(O)C(C=CC(C)C)=C(O)C=C2)C(C2=C(O)C=C(O)C=C2)C1	CNP0140882	coconut	4.478188976817943
-CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](OS(=O)(=O)F)[C@H]2S(=O)(=O)C1(C)C	CHEMBL302915	chembl	4.36191076125761
-C#CCCOC(=O)C1=CC=C(C(CC)(CC)C2=CC=C(C#CC(O)(CC)CC)C(C)=C2)N1CC	CHEMBL4083918	chembl	3.5375746408101136
-O=C1C2=C(Br)C(Br)=CN2C(C2=CC(Br)=C(O)C(Br)=C2)=CN1N1C=C(C2=CC(Br)=C(O)C(Br)=C2)N2C(Br)=C(Br)C=C2C1=O	CHEMBL3286780	chembl	4.094558200983684
-CC(C)(C)C1=NC(C2=CN=NN2)=C2C(N)=C(C#N)C(N)=NC2=N1	CHEMBL3632791	chembl	3.6134760367100975
-CC(C)OC1=CC(N2C=NC3=CN=C(N[C@@H](C)C4=NC=C(F)C=N4)N=C32)=NN1	CHEMBL2151323	chembl	3.801504461735867
-CC1=NNC2=CC(F)=C(C3C(C#N)=C(C(F)F)NC(C(F)F)=C3C#N)C=C12	CHEMBL3972144	chembl	4.455959184916669
-O=C1C2=C(CCCC2)S(=O)(=O)N1C1=C(F)C(F)=NC(F)=C1F	CHEMBL461945	chembl	3.5287747261567706
-C[N+]1(C)CCCC1C1=CC=C(C(O)(C2=CC=CC=C2)C2CCCCC2)O1	CHEMBL1197392	chembl	3.847606611383193
-O=S(=O)(NC1COC2C1OCC2N1N=NN=C1OC1=CC=C(N2C=NC=N2)C=C1)C1=CC=CS1	CNP0411618	coconut	4.167028944580581
-CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)C1=C2C=CC=NN2N=C1	CHEMBL3415208	chembl	4.233369251110464
-ClCCN1CCC2(CC1)SSC1(CCN(CCCl)CC1)S2	CHEMBL2009587	chembl	4.383094235416014
-CCO/N=C1/C(=O)N(CCN(C)C2CCCN(C3=CC=C4C(=O)C(C(=O)O)=CN(C5CC5)C4=C3OC)C2)C2=CC=CC=C12	CHEMBL1210946	chembl	3.5574303346790437
-C1=C[NH+]2CC3=C(C=C2C2=C1C1=C(C=CC=C1)N2)CCCC3	CNP0472105	coconut	4.421434603439439
-CCC[C@H](C1=C(C)NNC1=O)C1=C(O)NC(=O)NC1=O	CHEMBL3735438	chembl	3.723626558618488
-COCCNC1=CC(NC(=O)N2CCCC3=CC(CN4CC[N+](C)([O-])CC4=O)=C(C=O)N=C32)=NC=C1C#N	CHEMBL3978040	chembl	4.194493099632206
-COC(=S)SSC(=S)N(CC/N=C(/S)SSC(=S)OC)CC/N=C(\S)SSC(=S)OC	CHEMBL120050	chembl	4.498851408680986
-O=C1NC(=S)NC2=C(C3=CC=C(S(F)(F)(F)(F)F)C=C3)C=NN12	CHEMBL2402378	chembl	3.6546340657778043
-COC(=O)CC1C(C(=O)OC)ON2OC(C(=O)OC)C(C(=O)OC)C12	CHEMBL1389072	chembl	4.411787640266969
-CC1=CC2=C(C(C)C)C(O)=C(O)C3=C2C(=C1C1=C(C)C=C2C(C(C)C)=C(O)C(O)=C4C(=N)OC1=C42)OC3=N	CHEMBL424250	chembl	4.100288776704668
-O=C([C@@H]1CCCN(C2=CC=C3N=C(C4(N5C=CN=C5)CC4)NC3=N2)C1)N1CCCC1	CHEMBL4107414	chembl	3.5162587470141924
-CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](C3=CC=C(C)S3)[C@H]2C1	CHEMBL586028	chembl	4.338919585373219
-CCSC(N)NCC1=NC2=C([N+](=O)[O-])C(N)=NN2C(O)=C1	CHEMBL10227	chembl	4.130329687302945
-CN1C(C#N)=CC=C1C1=CC=C2N=C(S)OC(C)(C3=CC=CS3)C2=C1	CHEMBL193239	chembl	3.7670437978869007
-O=C1CC(C2=CC3=C(C=CC=C3)OC2)C2=C3OC(=CC4=CC=CO4)C(=O)C3=CC=C2O1	CNP0374168	coconut	3.5968424465420448
-COC[C@H](C)N1C(C2=CN3C(C)=NN=C3C(NC(C)C)=N2)=NC2=CC3=C(C=C21)N(C(C)C)S(=O)(=O)C3(C)C	CHEMBL3969052	chembl	4.160631420181089
-N#CC(C#N)=C1C2=NSN=C2C(=C(C#N)C#N)C2=NSN=C12	CHEMBL1979542	chembl	3.997963135599825
-CC1=CN=C2C(NCCN)=NC3=C(SC(C4=NCN=C4)=C3)N12	CHEMBL398512	chembl	3.6567284052636797
-CN1C(=O)N=C2C(=NC(C34CC5CC(CC(C5)C3)C4)=NN2CCC2CC2)C1=O	CHEMBL1096614	chembl	4.2286271660509955
-CC1=C2C(=O)N(C3=CC=CC=C3)C([C@H](C)NC3=NC=NC4=C3C(C3=CN(CCN(C)C)N=C3)=CN4)=NN2C=C1	CHEMBL3948478	chembl	3.651440226045601
-CN(C)CC1CN2C(C3=CC=CC(Cl)=C3)=C3C(=O)N(C)C(=O)N(C)C3=C2C(C2=CC=C(Cl)O2)O1	CHEMBL3932543	chembl	3.9538522568957397
-COC1=C2N=CC([C@@H]3N[C@H](CO)[C@H](O)C3O)=C2N=CN1	CHEMBL1192814	chembl	4.213342120076474
-COC1C=CC23CCN(C)CC4=CC=C(O)C(=C42)OC3C1	CNP0295175	coconut	4.424145910113323
-CC1=C(C=CC23NC(=O)CN2C2=CC=CC=C2C3(C)C)C=C2C=CC=CC2O1	CNP0211876	coconut	4.387676205043734
-CNC1=NC2=C(SC(C3=CC=CC(CCNS(N)(=O)=O)=C3)=C2)N2C(C)=CNC12	CHEMBL1831199	chembl	4.294384588685409
-[N-]=[N+]=NC(CBr)C1=CN(COC(CO)CO)C(=O)NC1=O	CHEMBL133891	chembl	4.064932116452741
-C[C@H]1[C@H](N2CCCC2)O[Si](C(C)(C)C)(C(C)(C)C)[C@@H]1C	CHEMBL2004686	chembl	4.426886730129564
-CC(C)C1=NOC(CNC2=NC(NC3=NNC(C4CC4)=C3)=CC(C3CCN[C@H](C)C3)=N2)=C1	CHEMBL3962301	chembl	3.9671572255194834
-CNC(=O)C1=C(Br)C(C(=O)NCC(=O)NC2=C(I)C(C(=O)O)=C(I)C(C(=O)NCCO)=C2I)=C(Br)C(N(C)C(C)=O)=C1Br	CHEMBL2106392	chembl	3.5661012431893466
-CC1=CN2C(C3=C(C4=CN5CC(N6CCCCC6)N(C=O)CC6=C5C4=CC=C6)C(=O)NC3=O)=CN=C2C=C1	CHEMBL4161007	chembl	3.8777302266173717
-C1=CC(COC2=CC=C(OCC3=CC=C4C=CC=CC4=N3)C=C2C2(C3=CC=CC=C3)CCCC2)=CNC1	CHEMBL255227	chembl	3.548477146516186
-NC(N)=NCCCC1=C2C(OC(=O)C3OC(O)(CO)C(O)C3O)=C(CO)NC2=CC=C1	CNP0099279	coconut	4.464755021823311
-CCCN1C[C@H](CSC)C[C@@H]2C3=CC(O)=C(O)C=C3CC[C@H]21	CHEMBL175185	chembl	3.809292030042844
-CN(CCN)[C@H](CSSC[C@@H](C1=CC=CC=C1O)N(C)CCN)C1=CC=CC=C1O	CHEMBL1967186	chembl	3.8839726931192606
-[N-]=[N+]=N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)NC4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F	CHEMBL2178420	chembl	4.271540868729691
-C=C(C)[C@H]1CC=C(C)C2=CO[C@@H](C3=CC=CC=C3F)[C@@H]21	CHEMBL1081952	chembl	3.953727706460924
-O=C(C1=CC=C(CN2C=C([N+](=O)[O-])C=N2)O1)N1N=C(C(F)F)CC1(O)C(F)F	CHEMBL1443409	chembl	3.7267745831933574
-O=C1N/C(=N\C2=NC(C3=CC=CC=C3)=CS2)S/C1=C\C1C(=O)NC2=CC=CC=C21	CHEMBL2297974	chembl	3.5534050965129813
-CCN(C(=O)CN1C(=O)NC(CCSC)C1=O)C1CCS(=O)(=O)C1	CHEMBL1704082	chembl	3.5210553696965334
-CC1(C)C(=O)C(C(=O)O)=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C)CC[C@@H]12	CHEMBL1762613	chembl	4.494431503889485
-C1CSC(CC[C@@H]2COCCO2)(C[C@@H]2COCCO2)SC1	CHEMBL396375	chembl	4.219921401692362
-C[C@@H](C1=CC=C(C2=CN(C)C(=O)C=C2)C=C1)N1CC[C@](CCCNS(C)(=O)=O)(C2=CC=CC=C2)OC1=O	CHEMBL3664650	chembl	3.5476648357699982
-N#CC1=CC(F)=CC(OC2=CC=C(S(=O)(=O)C(F)F)C3=C2CC(F)(F)[C@H]3O)=C1	CHEMBL4165848	chembl	3.717578307889714
-OC(C1=NCC(C2=CNC3=C2C=CC(Br)=C3)N1)C1=CNC2=CC(Br)=CC=C12	CNP0431174	coconut	3.8385749180770805
-N[C@](CCCCB(O)O)(CCN1CC[C@@H](CO)C1)C(=O)O	CHEMBL2326096	chembl	3.7900787180602045
-COC(=O)CC(C1=CC2=C(C=C(OC)C=C2)NC1=O)C1=C(CC2=CC3=C(C=C2)OC(C)(C)CC3)NNC1=O	CNP0359733	coconut	3.6181566510340755
-CC(C)=C=CC(C)(C)NS(=O)(=O)NC(C)(C)C=C=C(C)C	CHEMBL1991417	chembl	4.147950732188338
-[C-]#[N+]C1=CC=C(C2C3=C(N=C(C4=CN=C(N(C)C)N=C4OC)N3C(C)C)C(=O)N2C2=CC(Cl)=CC=C2C)C=C1	CHEMBL3653198	chembl	3.827119667437543
-CN1CC2=C(C3=C[C@H](CO)NCC3)NC3=NC=CC(=C23)C2=CC(F)=C(F)C=C21	CHEMBL3982368	chembl	3.9500529232743293
-O=C1C=CC2=C3C=CC(=O)C4C(O)=CC=C(C5=CC=C(O)C1=C25)C34	CNP0320207	coconut	4.3169930028326275
-N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OC1CCCC1)[C@]2(F)C(=O)O	CHEMBL363940	chembl	4.295614962589303
-CCO[N+]1=C(NC2=CC=C(CCC3=CC=C(NC4=[N+](OCC)CCN4)C=C3)C=C2)NCC1	CHEMBL3774731	chembl	4.444083509990045
-C=C1C=C[C@@H](C2C=CC(=O)NC2=O)O[C@@H]1COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1	CHEMBL518784	chembl	4.0140419326206995
-CC1C2=NC=C(CN3C=NC=N3)N2CCN1C1CCOCC1	CHEMBL3554175	chembl	3.6797743571001984
-CN1C=C(O)C(C2=C3C=CN=C(N)N3C3=NC=CC(O)=C23)=NC1=N	CNP0185043	coconut	3.6045613918200985
-COCON1C(=O)C(CC(C)C)=N/C(=C\C(C)C)C1=O	CHEMBL16393	chembl	3.5545073773943408
-COC1=CC2=CC(C)[NH+](C3=CC=C(OC)C4=C(OC)C=C(C)C=C34)C(C)=C2C(OC)=C1	CNP0475205	coconut	4.21456533357202
-C[N+](C)(C)C[C@@H]1C[S@+]([O-])C(C2CCCCC2)(C2CCCCC2)O1	CHEMBL2219946	chembl	4.269205415603426
-CC1=C(CC(=O)NCCNC(=O)/N=C2/C=[N+](C3=CC=CC=C3)[N-]O2)C2=CC(F)=CC=C2/C1=C\C1=CC=C(S(C)(=O)=O)C=C1	CHEMBL3105135	chembl	3.650397831641877
-CN(C)NC1=NS(=O)(=O)C2=CC3=C(C=C2S1)NN(C)C3=O	CHEMBL2007108	chembl	4.018544835007068
-C=CCCCCCC=CCCC(C(C)S(C)=O)N(C)C	CNP0130560	coconut	4.106011680819899
-CSC1=C(C)S/C(=C\C2=CC=C(/C=C3\SC(C)=C(SC)S3)C=C2)S1	CHEMBL1998698	chembl	3.84910203475925
-CCCCCCCN1C(C)=CS/C1=C/C=C(/C=C/C1=[N+](CCCCCCC)C(C)=CS1)C1=[N+](CCCCCCC)C(C)=CS1	CHEMBL2110591	chembl	3.9508022816280928
-C[C@]1(C2=CC=C(C3=CC(F)=C4NN=C(C5CC5)C4=C3)NC2=O)CCCNC1=O	CHEMBL4113451	chembl	3.766488414997795
-CC(C)OCCCNC(=O)[C@@]12CNC[C@@H]1CN(S(C)(=O)=O)C2	CHEMBL3485526	chembl	3.748342786798598
-N#CCCSC1=NC(C2=CC=C([N+](=O)[O-])C=C2)=CC(C2=CC3=CC(Cl)=CC=C3N=C2Cl)N1	CHEMBL3299108	chembl	3.599118067753164
-CC1=C2C[C@H]3CC4=C(CO)OC(C5=CC=C(B(O)O)C=C5)=C4C3=C2OC2=CC(B(O)O)=CC=C12	CHEMBL115107	chembl	4.266633201803913
-C=C(C)[C@H]1CC[C@@H](C)[C@@H](N(C)C2=NC=NC3=C2C=CN3)C1	CHEMBL1630782	chembl	3.8895903098588924
-O=C(NC1=CSC=C1)NC1CC2C(=O)NCC(CCC(=O)N3CCC4=CC=CC=C43)N2C1	CNP0012404	coconut	3.7885142862197654
-O=C1C=C(C2C=CCCC2)C(=O)C=C1C1C=CCCC1	CHEMBL1165198	chembl	4.241096949141209
-CC(=O)CC12NC(=O)N(C)N=C1N(C)C(=O)N(C)C2=O	CHEMBL1988357	chembl	3.934270937316713
-COC(=O)C(CSC1=CC=C(C(C)(C)C)C=C1)N1C(=O)N2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)N2C1=O	CHEMBL32335	chembl	4.049013974847972
-OC(C1CCC=NN1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F	CHEMBL1987012	chembl	4.432809964229174
+version https://git-lfs.github.com/spec/v1
+oid sha256:98e260fd1bf17062a771e891feb97fff808174e648adda08d077d85afc917399
+size 10080

benchmarks/sascore/subset_100/targets_with_sascore_4.5_5.5.tsv

@@ -1,101 +1,3 @@
-smiles	id	dataset	sascore
-O=C1C=CC2=C3C(=CC[NH+]2CCBr)C2=CC=CC=C2N13	CNP0475162	coconut	4.521667937928833
-O=C(NC1=CC(Cl)=CC(Cl)=C1)C1C2C=CC3(O2)C1C(=O)N(CCC1=CCCCC1)C3C(=O)NC1CCCCC1	CHEMBL602810	chembl	5.262883062782046
-OC1=C(O)C=C(C=CC2=C(CCC3=CC=C(CNCC4(C5=NCN=C5)CCCCC45CCCC5)C=C3)C(O)=C(O)C3=C(O)C=CC=C23)C=C1	CNP0472192	coconut	4.686093194947231
-CC1CC=CC2(CCCC3CCC4(CCCC4)CC32)C1	CNP0128004	coconut	5.075191828138678
-CC=C(C)C1=CC(=O)C2=C(O1)C1=C(C=C2CC)C(=O)C2=C(C1=O)C(O)=C(C1CC(NC)C(O)C(CC)O1)C=C2C1CC(NC)C(O)C(CC)O1	CNP0114239	coconut	5.469396366220122
-NC(CCCC[NH+]1CC(CCC(N)C(=O)O)CC(CCC(N)C(=O)O)C1CCCC(N)C(=O)O)C(=O)O	CNP0067166	coconut	5.25031314650072
-O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)C1=C([C@H]2CCCO2)N=C(OC2CCOCC2)S1	CHEMBL3127858	chembl	5.23366932735354
-CC1CCC2(OC1)OC1CC3C4=CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C	CNP0300978	coconut	5.429591771795183
-O=P1(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O1	CNP0468201	coconut	4.854839056741293
-CC1=NC(N[C@H](C)C2=CC=C(OC(F)(F)F)C=C2)=NC(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)=C1C1=NC2=C(CCC#N)N=CC=C2S1	CHEMBL2071105	chembl	4.565498330805767
-C1=CC=C2NCCSCC/N=C3/C=CC=CC=C3NCCSCC/N=C\2C=C1	CHEMBL2006515	chembl	4.595423125661526
-CC(C)C1=CC(C(C)(C)CC(C)(C)C)=CC2=C1OCCOCCOCC1=C(C(=O)O)C(=CC(C(C)(C)C)=C1)COCCOCCO2	CHEMBL167740	chembl	4.536983543736175
-C1=CC=C2/C3=N/C4=N/C(=N\C5NC(NC6=N/C(=N\C(=N3)C2=C1)C1=CC=CC=C61)C1=CC=CC=C15)C1=CC=CC=C41	CHEMBL12645	chembl	5.399124493845533
-C1CN(C2=NC3=NON=C3N=C2N2C[C@H]3CC[C@H]2C3)CCS1	CHEMBL1541056	chembl	5.269796202424423
-CC[C@@H](C)[C@]12OC3=CC(C4=C(O)C(=O)C(C5=CC=C(O)C=C5)=C(O)C4=O)=CC=C3O[N@+]1([O-])C(O)=C([C@@H](C)CC)N(O)C2=O	CHEMBL3238005	chembl	5.0288553854408935
-CC1=CC(C2C(C#N)=C(N)OC3=C2C(C)=NN3)=C(C)S1	CHEMBL1453311	chembl	4.514534875352927
-CC(CC(=O)C(C)C(CC(C)C(Cl)(Cl)Cl)C1=NC=CS1)C(Cl)Cl	CNP0456211	coconut	4.651702086669859
-CN(C)C1=CC=C(CN2C3CCC2CC(N2CC(CC#N)(N4C=C(C5=NC=NC6=C5C=CN6)C=N4)C2)C3)C(F)=C1C#N	CHEMBL3915302	chembl	5.001393902312628
-C=C1CCCC2=CC(=CC3=C2C(=O)C(=O)C2=C3OC=C2C)C(C)=CCCC2=C3C(=O)C(=O)C4=C(OC=C4C)C3=CC=C12	CNP0320763	coconut	4.878536409330707
-CN1CCC2=C3C1=CC(=NC=CC1=CC=C([O-])C=C1)C(O)=C3[NH+](C)C2	CNP0458123	coconut	5.184897752383108
-C=CC(C)(C)C12C=C(O)C(=O)N3C(=CC4=CN(C(C)(C)CC(C)=O)C=N4)C(=O)NC31N(OC)C1=CC=CC=C12	CNP0282090	coconut	5.385086421674443
-FC(F)(F)C1=CC=CC=C1CNC1C2CC3CCCC(C2)N3[C@H]1C(C1=CC=CC=C1)C1=CC=CC=C1	CHEMBL327943	chembl	4.752473165426782
-CCCC(=NOCC)C1=C(O)CC(C2CCCS(=O)C2)CC1=O	CNP0467959	coconut	4.564267068658704
-C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](C5=CC=C(CSC6=CC=C(O)C=C6)C=C5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F	CHEMBL1834542	chembl	5.060567404859954
-O[C@H]1[C@H](O)[C@@H](N2C=C(C3=CC(C4=CN([C@H]5C=C(Br)[C@@H](O)[C@@H](O)[C@@H]5O)N=N4)=CC=C3)N=N2)C=C(Br)[C@H]1O	CHEMBL2397125	chembl	5.186399199456214
-COP(C)(=O)OCC1C(C=C(C)C)C1(C)COP(C)(=O)OC	CHEMBL1983018	chembl	5.165889056098522
-CCCC1C2(O)CC3(O)C=CCC45CCC67CC=CC4(CCC1(CO2)C35)C6(C)CCC1(C)CCC(C)(C(=O)O)CC17	CNP0328766	coconut	5.473722961642537
-CC(C)N(C(=S)N=C1SSC(NC(=S)N(C(C)C)C(C)C)[NH+]1C1CCCCC1)C(C)C	CNP0065103	coconut	4.985645459442227
-CC(=O)CC1CC1C1OC2=C(Br)CC(C=C=CBr)OC21	CNP0151147	coconut	5.4004161530654935
-C[C@@H]1CCC[C@H](N2C=NC(C3=CC(Cl)=CC=C3N3C=C(C(=O)O)N=N3)=CC2=O)C2=NC=CC(=C2)C2=C(C=NN2C)NC1=O	CHEMBL4107761	chembl	5.274638450309508
-COC[C@H](O)[C@@H](OC)[C@@H](OC)C1=CC2C(C)=NN(C)C2N=C1	CHEMBL467352	chembl	5.182592011564109
-CCOC(=O)C1=C2C=C(C(C(=O)OCC)P(=O)(OCC)OCC)SC2=C(C)OP1(=O)OCC	CHEMBL1276902	chembl	4.650479982356546
-O=C1OCC/C1=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1=CC=C(F)C(F)=C1)N1C=CC2=C(NC(Br)=C2)C1=O	CHEMBL3813992	chembl	4.558307889872053
-C[NH+]1C=C([O-])C(C2=C3C=CN=C(N)N3C3=NC=CC(O)=C23)=NC1N	CNP0470977	coconut	5.100353622809665
-COC1CC(C)(C)OC2=C1C1=C(C=C2)C2=C(N1)C(C)(C)C=CN1C(=O)C3=CCCN3C(=O)C1C2	CNP0354539	coconut	4.610111898553075
-COC1(C)C(C)(C)OC2(C)OC3=C(C4=NC=CC=C4)N=C(C=NO)C=C3OC2(O)C1(C)O	CNP0219279	coconut	4.98081039561451
-NC1=NONC1N1N=NC(C(=O)N/N=C/C2=CC=NC=C2)C1CN1CCCCC1	CHEMBL197077	chembl	4.572111425350892
-C=CCC(C)(C)CN[C@@H]1C[C@H](N)[C@@]2(CCC=CCO2)[C@H](O)[C@H]1O	CHEMBL1631494	chembl	5.484401718050765
-CCC(C)C1NC(=O)C(NC)CC2=CC(=C(OC)C=C2OC)C=CNC(=O)C(CC(C)C)NC1=O	CNP0364545	coconut	5.358177338555015
-CN1C=C2C3=C(C=CC2=C2C=CC4C=C5OCOC5=CC4=C21)OCO3	CNP0113394	coconut	4.600773849715544
-CC(C)C1OC(=O)C2=C1C(O)C1OC(=O)C3(C)C(O)C4OC4C2(C)C13	CNP0302043	coconut	5.351841592089387
-CC1=CC=C([C@@H]2C([N+](=O)[O-])=C3N(CC4=CC=C(Cl)N=C4)CCN3[C@H](C3=CC=C(C)O3)[C@@]2(C2=NCCN2CC2=CC=C(Cl)N=C2)[N+](=O)[O-])O1	CHEMBL2227742	chembl	4.7947785706132535
-O=C([O-])C=C1CC2C3C4=CC(=O)OC45CC(C3[N+]34CCCC3C1(O)CC24)N1CCCC15	CNP0075914	coconut	4.625272134175619
-CCCCC(CNCC)COC(=O)C12OC1(CC=C(C)CC1(C3=CC=NC(N)=C3)CCCN=C(NC)N1)C(=O)C1=CC=CC=C1C2=O	CNP0008246	coconut	5.147916042162354
-O=C(O)CC1CCC(C2CCC(CCCCCCC3C=CC=CC=CC3)O2)OO1	CNP0155625	coconut	4.537938417527537
-O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCOC12CC=CC(CCC1)C2	CNP0336628	coconut	5.172769113967712
-CC1=CC(S(=O)(=O)C2=NC(NC3=CC=CC=C3)NN2)=C(SSC2=CC(Cl)=C(C)C=C2S(=O)(=O)C2=NC(NC3=CC=CC=C3)NN2)C=C1Cl	CHEMBL434989	chembl	4.757517469246106
-CC(C)(C)[Si](C)(C)O[C@@H]1CC(N2CCC(C3=CC(C#N)=CC(NC4=NN5C(C#N)=CN=C5C(NC5CC5)=N4)=C3Cl)CC2)CC[C@H]1N	CHEMBL3699263	chembl	4.603035430236002
-CCC(C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(CC(O)CO)/C(=C/NCCN3CCOCC3)C(=O)[C@]2(C)OC1=O	CHEMBL1215605	chembl	4.961226628714647
-FC1(F)CC=CC(Cl)=C1C(F)(F)C12CSCN1C1=CC=CC=C1N2	CHEMBL2235628	chembl	4.5439425339220065
-COC1=C(C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C(OCC2C(C)(O)CCC3C(C)(C)CCCC32C)=C1C	CNP0072434	coconut	4.677165180982785
-CC1CC(=O)C2=C(CC(O)C3(O)C2C(=O)C2=CC=CC(O)=C2C3O)C1O	CNP0160140	coconut	4.810382599813071
-CC1=NC2=NC=CC(=O)N2C(=O)C1=C1SC2=C(C3CO3)C3=C(SC(=C4C(C)=NC5=NC=CC(=O)N5C4=O)S3)C(C3CO3)=C2S1	CNP0345309	coconut	5.096805621200939
-CN1CCC23C1=NCCC21C(=NC2=CC(Br)=CC=C23)NC2=C(Cl)C=C(Cl)C=C21	CNP0322382	coconut	5.172521211578651
-CCC12CCCNC3=C(C(=O)C(=O)C=C3C3CC4(CC)CCCN5CCC6=C(C54)N3C3=CC=CC=C63)C3=C1N(CCC2)CC3	CNP0209855	coconut	5.361379960199521
-O=C1C=C(CCC2=CC=CC=C2)OC2=C1[C@H]1C3=C(C=CC4=C3C(=O)C=C(CCC3=CC=CC=C3)O4)O[C@H]([C@H]1O)[C@@H]2O	CHEMBL4169424	chembl	4.917435060362413
-C=C(C)C(Br)CC(Br)C(C)=CC=NOCC1=C(F)C(F)=C(F)C(F)=C1F	CNP0018823	coconut	4.521771362514414
-CNC(=O)[C@H]1[Se][C@@H](N2C=NC3=NC(Cl)=NC(NCC4=CC=CC(I)=C4)=C32)[C@H](O)[C@@H]1O	CHEMBL4074546	chembl	4.632861621159492
-CC1=C2[C@H]3OC(=O)C4(CC(C5=CC=C(Br)C=C5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O	CHEMBL2375831	chembl	4.845311147389051
-N#C[C@]1(C2=CC=C(C3=C(F)C=C(N4C[C@H](CN5C=CN=N5)OC4=O)C=C3F)C=N2)[C@@H]2C[S+]([O-])C[C@@H]21	CHEMBL490218	chembl	4.561109281551121
-CC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CCOC)OO1	CHEMBL384766	chembl	4.620163626435888
-C1=CC2=NC3=CC=C4C=C3C=C2C=C1CNCCNCCNCC1=CC=C2N=C3C=CC(=CC3=CC2=C1)CNCCNCCNC4	CHEMBL2425364	chembl	5.143649810462412
-CC1=CC(OC=C2C(=O)OC3C4=C(C)C(C)=CC=C4C(O)C23)OC1=O	CNP0454759	coconut	4.585641810742233
-CC1=C2CCCC[C@@]23C2C(=O)N(C)C(=O)[C@@H]2ON3OC1	CHEMBL2135458	chembl	5.101081326830832
-CNC(=O)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1	CHEMBL3237872	chembl	5.086889826246027
-O=C(NC[C@@H]1C[C@@H]2CC[C@@H]1O2)NS(=O)(=O)N1CCC(CCNC(=O)C2=CC=CC3=C2OCCO3)CC1	CHEMBL3278210	chembl	4.607856734168298
-C[C@@]12CCC[C@]3(C)C4=CC5=C(C=C4C(=O)[C@](O)(OC1)[C@H]23)C(=O)C1=C(NCCS1(=O)=O)C5=O	CHEMBL472162	chembl	5.111689790357696
-C[C@@]12CC[C@@H](O)[C@@](C)(C3SCCS3)[C@H]1CC[C@H](C1SCCS1)[C@H]2/C=C/C1=CC=C(C2=CC=CC(F)=C2)C=N1	CHEMBL4102764	chembl	4.991689616696775
-OC1C(NC2CCOCC2)C2COC(O2)C1N1C=NC=N1	CNP0291846	coconut	5.158449719309699
-O=C1NC=NC2=C1N=NN2[C@@H]1C[C@H](CO)[C@@H](CO)[C@H]1CO	CHEMBL374288	chembl	4.559075099708378
-O=C1COC2=CN=C(CNC34CCC(C[C@]5(O)CN6C(=O)C=CC7=C6C5=C(F)C=N7)(CC3)OC4)N=C2N1	CHEMBL3425807	chembl	5.085711903813728
-CO[C@H]1C[C@H]2CC[C@@H](C1)N2C1=NC(C2=C(C)C=CC3=C2C(C)=NN3)=NC2=C1CN(C1=C(F)C(C3CC3)=NN1C)CC2	CHEMBL3647011	chembl	4.913427945757618
-CC1CC2OCOC2C(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)O1	CNP0147521	coconut	5.495277419739985
-COC1=C(C)C(=O)C2=C(C1=O)C(CNC(=O)C(C)N)N1C(C#N)C3CC4=CC(C)=C(OC)C(O)=C4C(C1C2)N3C	CNP0427463	coconut	5.421351815968979
-CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CC1	CHEMBL565493	chembl	4.979437698624326
-CC(C)C1=CC(C(C)C)=C(P2(=O)CC3C(Cl)(Cl)C3(C)C2)C(C(C)C)=C1	CHEMBL1981135	chembl	4.54081737801536
-NC1=NC2=C(NC(=C(C(=O)CO)C3=NC4=C(CC(N)NC4=O)NC3)CN2)C(=O)N1	CNP0179492	coconut	4.960680812953405
-CC(=CC(C)CC(C)C)C1=C(C)C(=O)NC2=C1C(=O)C([NH+]=[N-])C(=O)C2=O	CNP0474298	coconut	4.710502584233871
-NC(CC1=C(SC2=CC(O)=C(O)C(SC3=C(CC(N)C(=O)O)NC=N3)=C2CC(N)C(=O)O)NC=N1)C(=O)O	CNP0435501	coconut	4.775893863766616
-CC=CC=CC=CC=C(C)C1OCC(C)C(OC)C1O	CNP0193911	coconut	4.557026990206345
-CCN1/C(=C/C=C2\S/C(=C\C3=[N+](CC)C4C=CC5=CC=CC=C5C4S3)N(CC)C2=O)SC2=CC=C3C=CC=CC3=C21	CHEMBL1183851	chembl	4.516000962568134
-NC[C@H]1CC[C@H](C(=O)N[C@H]2C/C=C/CCCC3=CC=CC=C3C3=CNC2=N3)CC1	CHEMBL3699159	chembl	4.526762936410696
-CCCCS(=O)(=O)/C=C\C1C2C=CC(C2)C1S(=O)(=O)CCCC	CHEMBL1362773	chembl	5.142980417380602
-C=CC/C=C\C=C/[C@H]1O[C@H]2C[C@H]3O[C@H]4CCCCO[C@]4(C)C[C@]3(C)O[C@@H]2C=C[C@]1(C)O	CHEMBL3353893	chembl	5.484700150238666
-C=CCCCCCCCCCCC1(O)C(SCCNC(=N)N)CC2N1CCC[NH+]2CCCCCNC(=N)N	CNP0458150	coconut	5.152244434429004
-CC1(C)CC23CC(C)(C)C4=C2C(=CC=C4)OCC2=CC=C4C=CC5=CC=C(COC6=CC=CC1=C63)N=C5C4=N2	CHEMBL1980231	chembl	5.424212326843035
-C=C1C(=O)C2(C(=O)N1OC)C(=CCC)C=CC(=O)C2O	CNP0220569	coconut	5.141172533948762
-COC1=CC=C2C=CC(=O)OC2=C1CC(OCC(C)(C)C(C)(C)O)C(C)(O)CC(C)(O)C(O)CC1=C(OC)C=C(OC)C2=C1OC(=O)C=C2	CNP0323777	coconut	4.852627269887372
-C[As](C)(=O)CC1CCC(OCC(O)COP(=O)(O)OCC(O)CO)O1	CNP0455656	coconut	4.905405091472479
-COC1=CC=C2CN(C[C@@]3(C#CC4=CC=C(C(N=O)N5CCNC[C@@H]5C)C(F)=C4)NC(=O)NC3=O)C(=O)C2=C1F	CHEMBL3640389	chembl	4.538021809787838
-CC(=O)NC1=CC=C(C2N[C@H](C(=O)NC3=CC4CC5C=CC=CC5C4C=C3)CS2)C=C1	CHEMBL600379	chembl	4.5774856051606
-COCC(CN1C=CN=C1[N+](=O)[O-])OP(=O)(N1CC1(C)C)N1CC1(C)C	CHEMBL31856	chembl	4.6083003371847315
-CCCOC(=O)C1C2C(=O)CC(C3=CC=C(OCCC4=CC=CC=N4)C=C32)C1C(=O)OCC[Si](C)(C)C	CHEMBL412636	chembl	4.680132179051824
-O=C(OCC12COP(=O)(OC1)OC2)C(C(F)(F)F)C(F)(F)F	CHEMBL1980177	chembl	4.664257030830428
-C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](C3=CC=C(C4=CC=CN=N4)C=C3)C[C@]2(C)[C@H]1C(=O)C1CC1	CHEMBL438593	chembl	4.532793069690236
-CC1=NC([C@](C)(O)C#CC2=CC3=C(C=C2)C2CC(C2)C2=C3N=C(C(N)=O)S2)=NO1	CHEMBL4111828	chembl	4.662204259659262
-CC1=CC(C2=C(C3=CC=C(O)C(C)=C3)[C@H]3[C@@H](S(=O)(=O)OC4=CC=CC=C4F)C[C@@H]2[S+]3[O-])=CC=C1O	CHEMBL2031532	chembl	5.047415837818051
-CC1=C2SC3=C(C)C(=O)C(C)(C)NC3(C)CC2=NC(C)(C)C1=O	CNP0477380	coconut	4.571848997739346
-CCC(C)CC1=C(O)C2=C(C=C1)CC(CC(C=CC1=COC(CC(O)C(C)C(O)CC)=N1)OC1OCC(O)C(O)C1O)OC2=O	CNP0123596	coconut	5.440154466185726
-O=S(=O)(C1=CC=CC=C1)C1CN2OC1(S(=O)(=O)C1=CC=CC=C1)CC2C1=CC=C(Br)C=C1	CHEMBL1974826	chembl	4.638489115458663
+version https://git-lfs.github.com/spec/v1
+oid sha256:bbcdb12b35fbbba63498a21255093190247987a1475f95c4009edbf0e62de4b1
+size 10868

benchmarks/sascore/subset_100/targets_with_sascore_5.5_6.5.tsv

@@ -1,101 +1,3 @@
-smiles	id	dataset	sascore
-CC(C)=CCC/C(C)=C/CNCCN[C@@H]1C2C3CC4C5C3C1C5[C@@H](O)C42	CHEMBL2079011	chembl	5.839523634907886
-CC1CC2CCCC3CC4CC(C1)(C1CCC5CCCC6CC(C)C4=C1N56)N23	CNP0237274	coconut	6.269933666206995
-C1CN(CCC23OC4(CCN5CCNCC5)C5C6CC(C7C6C4C72)C53)CCN1	CHEMBL566246	chembl	6.083515224621726
-COC(=O)C1=COC(C)C2(C)C[NH+]3CCC4C5CCCCC5[N-]C4C3CC12	CNP0468492	coconut	6.351144343456403
-C=CC1(C)CCC2(C)C(CCC3(C)C(=C)CC(CCC4(C)C=C(O)C5C(CCC6C(C)(C)CCCC56C)C4)=CC32)C1	CNP0428678	coconut	5.869910374744325
-CC1CCC(C2=CC=CO2)N2CC3(CCC12)CC1(CCC2C(C)CCC(C4=CC=CO4)N2C1O)CS3	CNP0278590	coconut	6.061847637976242
-CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@]21CN(C2=CC=C3C(=C2)C=NN3CCN2CCOCC2)CO1	CHEMBL3116253	chembl	6.480329630508677
-N#CC1=C2N=C3C=C(NC4=CC(=CC=C4)OC/C=C/CO[C@H]4CCN3C4)N2N=C1	CHEMBL4067867	chembl	5.945678786937997
-C[C@@H]1CCC[C@H](N2C=NC(C3=CC(Cl)=CC=C3N3C=C(C(F)(F)F)N=N3)=CC2=O)C2=NC=CC(=C2)C2=C(C=NN2C(F)F)NC1=O	CHEMBL4115014	chembl	5.5238988409687675
-C1=CCCCC2=CCCN(CCC=CCCCCCC3=CCCN(CCC=CCCC1)C3)C2	CNP0280920	coconut	5.865112418521594
-O=S(=O)(O)C1=CC2=CC=C1/C=C\C1=CC=C(C=C1S(=O)(=O)O)/N=N\C1=CC=C(/C=C\C3=CC=C(C=C3S(=O)(=O)O)/N=N\2)C(S(=O)(=O)O)=C1	CHEMBL2008302	chembl	5.827945017862537
-COC1=CC2=C[NH+]3CCC4=CC([O-])=CC(=C2C=C1O)C43	CNP0447997	coconut	5.532061824193561
-CC1CCCCC(CCCCCl)C2=C(O)C=C(C=C2O)C(O)C(C)CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)C1	CNP0221320	coconut	6.134170649570569
-CN(C)C1=CC(NC(=O)CNC2CC3CCC2C3)=C(O)C2=C1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O	CHEMBL287113	chembl	5.707705220244544
-CO/N=C1\CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]32)O[C@@H]2C[C@H](C)CN[C@H]2[C@H]5C)C1	CHEMBL552153	chembl	5.669802073181403
-ClC1CCC(C(CN2CC[NH2+]C2)OCC2CCSC2Cl)C(Cl)C1	CNP0200502	coconut	6.05527831788868
-C=C(C)[C@@H]1CC[C@@H](C)C2(C1)OOC1(C[C@H](C(=C)C)CC[C@H]1C)OO2	CHEMBL1272109	chembl	5.535826295549633
-CC1CCC2(C)C=CC3(C)C(=CCC4C5(C)C(=CCC43C)C(C)(CO)C(O)CC5O)C2C1C	CNP0472676	coconut	5.639694940098461
-CNCC1CC2(CC3C4CC5=CC(O)=CC(=C5)CC5=C(C=CC=C5)CNC(C)CSSCC(C4)CC3C3(C=CCC(C)C3)C2)CC12CCCC2	CNP0419851	coconut	6.2312184367564205
-CC(C)C1CCC2(C)C3CCC45CCCC46OC(C(=O)C4(C)COC7(C)CCC4O7)CC26C1N(C3)C5	CNP0284335	coconut	6.47879363717386
-COC(=O)N/C(C)=C1C(=C\CSSSC)/[C@@](O)(CC=O)C#C/C=C\C#C[C@@H]/1O	CHEMBL372940	chembl	6.397748925252907
-C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(C3=CC4OC4S3)C3=CC=CS3)C[C@H]1[C@@H]1O[C@@H]12	CHEMBL3706467	chembl	6.012594474337807
-CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](S[C@@H]2C/C(=N/C(N)=S)[C@@H]3OC[C@H]2O3)OC[C@@H]1OC(C)=O	CHEMBL4098172	chembl	5.758436844727191
-CSSC1(C(C)C)C(=O)N2C(=CC3(C45C6=CC=CC=C6NC4N4C(=O)C(CO)N(C)C(=O)C4(O)C5O)C4=CC=CC=C4NC23)C(=O)N1C	CNP0188252	coconut	5.750572320495133
-CC(C)C1=C(O)C(=O)C2=CC3=C(CCC4=C5CC6=C(O)C(=O)[C@H](C(C)C)[C@@]6(C)CC[C@]5(C)C[C@@H](O)C4=O)C(=O)[C@H](O)C[C@@]3(C)CC[C@@]21C	CHEMBL3234413	chembl	6.0788252925231046
-OC1C=CC2OC3CC(O)C1C2C31OC2=C3C(=CC=CC3=CC=C2)O1	CNP0225590	coconut	5.796393035526318
-C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCC2=CN(CSC3=CC=CC=C3)N=N2)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1	CHEMBL2349154	chembl	5.709116385274281
-COC(=O)C1CC2=C3C=CC4C(=O)N(CC3CCC3=C2C1CC3)CC4C	CNP0235549	coconut	5.622907972400855
-CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12	CHEMBL1200937	chembl	6.366443163663055
-COC1=CC=C(N2N=C(C)C3=C2N(C)C2(C)CC4C3(C)C3CC4(C2)N(C)C2=C(C(C)=NN2C2=CC=C(OC)C=C2)C3C)C=C1	CHEMBL3105313	chembl	6.285539101438774
-CC1=C2CCN(C(=O)[C@@H]3C[C@H](F)CN3)C[C@@H](C)[C@H](C)NC3=C(C(N)=O)C=CC(=C3)N2C2=C1C(=O)CC(C)(C)C2	CHEMBL1806511	chembl	5.642348410505773
-CCCC(=O)OC1CC(C)N2CC3(NC)CC4(C(=O)NC5=C(C(=O)C6OC6(C)C)C=CC=C54)C(C)(C=O)C3CC2C1	CNP0329669	coconut	5.905194435950012
-CC1(C)OCC(C2OC3OC(C)(C)OC3C2OC2OC3COC4(CCCCC4)OC3C3OC4(CCCCC4)OC23)O1	CNP0296712	coconut	5.857005960376096
-O=C(O)C(=C1OC(=O)C(C2=CC(=O)C3(O)C4C(=O)CC3C2C=C4C2=C(O)C(=C(C(=O)O)C3=CC=C(O)C=C3)OC2=O)=C1O)C1=CC=C(O)C=C1	CNP0376096	coconut	6.226849276443518
-C=CC(=CC1OCC(C=CC=CC)C1O)CCC1OCC(C=CC=CC)C1O	CNP0108604	coconut	5.623909212530505
-CC[C@@H]1C[C@@]2(CC3=CC=C(C#N)C=C3[C@]23N=C(N)N(CC(C)(C)F)C3=O)C[C@H](C)[C@H]1OC	CHEMBL3957841	chembl	5.504956033281681
-CC1OC(C)C2OC3(O)C4=C5C2=C1C(O)=C1C(=O)C(Cl)(Cl)C2(O)OC6C7=C(C(O)=C(C(=O)C3(Cl)Cl)C4=C7C2=C15)C(C)OC6C	CNP0339078	coconut	6.078990159787466
-CC1COC(C(O)C(C)(O)C2CCC34OCC#CC(C5=CC=CC=C5)COC5CCC6(C)C(C5)C(=O)C=C3C6CCC24C)C1C	CNP0100386	coconut	5.954478772272655
-CC(C(=O)N(C)CC1CCCCC1)C1CCC2(C)CC3SC(C4CC[NH2+]CC4)[NH2+]C3C(C)C2C1O	CNP0447473	coconut	5.950697279572545
-C=C1CCC2(CC1O)CC1CN2C(=CC2=CC=C(O)C=C2)CN1C	CNP0287649	coconut	5.693581690615433
-CCC1CCC(=O)CC(=O)C=CC2=CC(OC)=C(O)C=C2CC2=CNC3NCC(CC4=CC=CC=C4)C(CN4C=CN=C4)(SSC1)C3=C2	CNP0456965	coconut	6.319389097554319
-COC1=CC(=O)C2=C(C1=O)C(O)C1OC3(OC4=C(C=C5C=C(C)OC(=O)C5=C4O)C(O)C3O)C(O)C1=C2O	CNP0325732	coconut	5.745847974465206
-CC12CCSSC3(CCCCC3)C3(CCCC4=C5CC1CC(CO)C(CCCCO)C52CC4=O)CCNC(N)=N3	CNP0088169	coconut	5.581104249028648
-C=C(C)C(=O)OC1(C#CC(C)(C)OOC(C)(C)CCC)CC2CC1C(C)C2(C)C	CNP0342593	coconut	5.53210787940399
-CC1CC2=C3C1=CC1(C)CC(O)C(C)(CC(O)C(O)C(C)(O)CO)C1C3CCC2=CCl	CNP0174478	coconut	5.653642906568107
-CCCC(=O)C1=C(O)C(C)(C)C(O)=C(CC2C(=O)C3(C(=O)CCC)CC(C)(C3=O)C2O)C1	CNP0396153	coconut	5.682209529659846
-C1=CC2C(C3CN(C4=CC=CC=C4)N=C13)C1C3C4C=CC21C=CC43	CHEMBL2006054	chembl	5.940671058236983
-CC1=C(CCC2C(C)(O)CCC3OC(C)(C)C(O)CCC32C)C2C(CC1OO)C(C)(O)CCC2(C)C	CNP0142518	coconut	5.506022013309456
-C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)NC1=C(O)C=CC(C(=O)O)=C1O)C(=O)C[C@@H]4SC(=O)C1=CC=C(Br)C=C1	CHEMBL4173441	chembl	6.451406908366918
-ClC1=CC=C2C=C1OCCCCCON1CCN(CC1)CC1CNC3=C1C(=NC=N3)N2	CNP0345146	coconut	5.537305938401356
-CC1(O)C(=O)N2C3C(=O)NC(=O)NC3=NCC2(O)C(C(=O)OC2C(O)C(O)C(O)C(O)C2O)C12C(=O)NC1=CC(Br)=CC=C12	CNP0232005	coconut	5.901817589463078
-O=C(O)C(=O)CC[NH2+]C(CC[NH+]1CCC1C(=O)[O-])C(=O)[O-]	CNP0462489	coconut	6.270636026007151
-COCCC1=CC2=NC1=CC=C1NC(=C3C=C(CCO)C(=N3)C=CC3=C(CCOC)C=C2N3)C=C1CCOC	CHEMBL330365	chembl	5.997618594532719
-CC1(C)C2CC3=C(CCC4(O3)C(=O)CC3CC4C3(C)C)C1C2	CNP0284418	coconut	6.318949678651121
-COC1=C(C)C(=O)O/C1=C1\O[C@@]23CCC[N+]4([O-])CCC[C@H](O2)[C@H]4[C@H]3[C@@H]1C	CHEMBL1641983	chembl	6.02115188491189
-CCN1CC23OC2CC(O)C24C1C(CC32)C1(O)CC(OC)C2CC4C13OCOC23	CNP0368163	coconut	5.911904275182174
-CC(C)=CCCC(C)C1C2=C(C3CC3C(C)CC1O)C(C(O)C1C(C=O)=CCC=C(C)CC(O)C1C(C)CCC=C(C)C)OC2=O	CNP0234117	coconut	6.461207986549186
-CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)C1=C(N)C=CC=C1Cl)[C@H]1[C@@H](C[C@H]3C)C1(C)C	CHEMBL3105108	chembl	6.082820152495107
-CC1=CC2=C(C=C1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3C3=CC=C(F)C=C3F)CC1)C[C@@H]2C(C)(C)C(=O)N1C[C@@H]2C[C@H]1CO2	CHEMBL1801147	chembl	5.909475273996403
-CC[N+](C)(C)[C@@H]1C=C2C=C[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]3[C@@]2(C)CC1	CHEMBL3990238	chembl	5.691167107941797
-COC1=NC2SSC3C4=C(C=C(OC)C(Cl)=C4)OC13N(OC)C2=O	CNP0335193	coconut	5.915934018116536
-COC1CCC(CC[NH+]2C(N)C(C(=O)NCC3CCC4OCOC4C3)CC3C(=O)N4CCCC(C)C4NC32)CC1OC	CNP0437201	coconut	5.834574246335739
-CCC1=C(O)C=C2C(C)=CC=CC(C)CC(C)=CCC3CC(CC(=O)C2=C1)CC1(CCC(C)C(CC)O1)C3	CNP0435223	coconut	6.465784063988472
-CC(C)=CCC1CCC(O)C2C1NC1C(O)CCCC1[NH+]2[O-]	CNP0442429	coconut	5.691981459790008
-C=CC/N=C1\SCCCCN1N1C(=O)C2C(C1=O)C1(C(C)C)C=CC2(C)CC1	CHEMBL586054	chembl	5.747355205130292
-CC(C)C1CC(C2=CC=C(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)C(F)=C2)CCC1[S+](C)[O-]	CHEMBL3667301	chembl	5.599284016507889
-C=C1CC(OC)(C(O)C(=O)NC(OC)C2OC(CC(COC)OC)C(C)(C)CC2O)OC(C)C1C	CNP0271955	coconut	5.612109596288087
-O=C1O[B-]2([NH2+][C@H]1CC1=CC=C(O)C=C1)C1CCCC2CCC1	CHEMBL490021	chembl	5.655773351714237
-O=C1C=C2SC3CC24CC1N1CCC2=CNC5=C2C1=C4C(=C5O)N3	CNP0198407	coconut	6.463374532213184
-CC(C)(O)C1OC(OC2C(OC3OCC(O)C(O)C3O)COC(OC3COC(O)C(O)C3O)C2O)C(O)C1O	CNP0124904	coconut	5.5286870078038515
-CC1CC2(C)COC1C(C)C21OC(C)C(C)C(O)C1C	CNP0210334	coconut	6.290418978070678
-CC1(C)C2CC3(C(C=O)CCC13)C(O)C(CCCCCCCC(=O)CCCCCCCCO)=C2C(=O)O	CNP0114887	coconut	5.637392490865068
-CS(=O)(=O)N1CC2=CC=CC(=C2)C(=O)N2CCC3=CC(=CC=C32)NC2=NC=C(C(F)(F)F)C(=N2)NCC2=CC=CN=C21	CHEMBL3939286	chembl	5.779904711248953
-CC1(C)CCCC2=C1CC[C@@]13CC[C@](C)(C[C@@]21C)C(=O)C3	CHEMBL495435	chembl	5.597658920627019
-CC1CC(=O)N2CCCC3=C(C1)C(C1C(=O)C4CCCN5CCCC4=C1CC(C)CC5=O)C(=O)C3CCC2	CNP0206895	coconut	6.44454024527978
-CC[C@H]1C2CC3[C@@H]4N(C)C5=CC=CC=C5[C@]45C[C@@H](C2C5O)N3[C@@H]1O	CHEMBL3039338	chembl	6.380641731361014
-CN1C2CSC1C1CSC(C3CSC(C4=C(O)C=CC=C4)=N3)N1C2=O	CNP0353245	coconut	5.525038166319681
-COC1=C(O)C=CC(C2OC3=C4C5=C(C(OC)=C3)C3=CC=C(O)C=C3CC5CC([NH+]3C=CNC3)CC#CC4C2O)=C1	CNP0446981	coconut	6.028685018794869
-C=C1CCC2C(C)(CO)C(O)CCC2(C)C1/C=C/C1=CC(C2(CCC3=CCOC3=O)C(=C)CCC3C(C)(CO)C(O)CCC32C)OC1=O	CHEMBL503488	chembl	6.014244137617114
-C=C(CO)C12OC1C1(C)C(=CC2=O)C(OC(=O)C(O)(CO)CC(C)CC(C)C(C)O)CCC1C	CNP0356201	coconut	5.578664169346093
-CC(C)S(=O)(=O)C1=CC=C2C=C1NC1=NC=C(Cl)C(=N1)NC1=CC=C(S(=O)(=O)C(C)C)C(=C1)NC1=NC=C(Cl)C(=N1)N2	CHEMBL4164047	chembl	6.459393180128538
-CCC1C=CC(O)C(C=C(C)C)OC(=O)C2(C)C=CC(=O)NC3=C(C)C4=CC(C)=C(O)C(=C4C(C)=C32)C(=O)CC1	CNP0272383	coconut	6.153154529795392
-CC1=CC2=C(C(=O)N1)C1CC(O)(N2)C(C)NC(=O)C=CC(O)CCC(C)NC1=O	CNP0156837	coconut	6.068415609049056
-CCC=CC=CCCC=CC=CC=CCC1NC(=O)CNC(=O)CNC(=O)C(O)C2OC(=O)CC2NC(=O)C1O	CNP0435863	coconut	5.686835717421657
-O=C1NC2CC3(O)C4=C(C=CC(O)=C4)N4C(=O)C5=C(NC43)C(=CC=C5)OC3=CC=C(C=C3)CC1NC2=O	CNP0073860	coconut	6.182135159675721
-OC[C@@H]1[C@@H]2C[C@H](Cl)[C@H]1C[C@@H]2NC1=NC=NC2=C1N=CN2[C@H]1C[C@H]2[C@H](CO)[C@@H]1C[C@@H]2Cl	CHEMBL3613870	chembl	6.266420762020024
-CC(NCC1C(=O)OC2CC3(C)CCCC4(CO4)C3CC21)C1C2CCC3CC(C2)CC31	CNP0367381	coconut	6.492025924481089
-C=C1NCC(C)C(CCC(C)C(=O)/C=C/C(C)=C/CCC(C)CCCCCC)OC(=O)C(CCC(N)=O)NC(=O)C(C)CNC1=O	CHEMBL4065704	chembl	5.560120631067152
-C1C2CC3CC1C[B-]([NH2+]C14CC5CC(CC(C5)C1)C4)(C2)C3	CHEMBL1169446	chembl	6.002896102263825
-CC12CC(COC(=O)C3C=CC(O)C(O)C3)(OC1(COC(=O)C1=CC=CC=C1)OC13COC4=C1C(=CO4)C3)C(O)C2O	CNP0114308	coconut	6.491033069985857
-COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)CC2=CC=C(C=C2)C/C=C\CNC(=O)[C@H](C(C)(C)C)NC1=O)CC1=CC=C(Br)C=C1)C(C)(C)C	CHEMBL3086264	chembl	5.84102743219032
-CC1=CSC(NC23CC4CC(CC(C4)C2)C3)=[N+]1C(P(=O)([O-])O)P(=O)(O)O	CHEMBL1973678	chembl	6.139648805902621
-CCC[C@H]1C[C@@H](OC)C/C(C)=C\[C@@H]2C[C@@H](OC(=O)C3=CC=CC=C3CCC3=COC(/C=C\CNC(=O)OC)=N3)C[C@H](CC(=O)O1)O2	CHEMBL3260946	chembl	5.927253566287339
-CC1=CC(=O)C[C@@H]2O[C@@H]3C=C(C)[C@@]45OC6=C(C(=O)OC(C)=C6C)[C@@H]4O[C@H](O)[C@]54CC[C@@H]1[C@@]2(C)[C@@H]34	CHEMBL562991	chembl	6.368248819907198
-CC=C(C)C(=O)OC1CC(OC(C)=O)C2(CO)COC3C(O)C4(C)C5=CC(=O)OC(C(=COC)CC(O)C(=O)O)C5(C)CCC4C1(C)C32	CNP0316557	coconut	6.0911834810373335
-CC12OC=C3CC(O)C4C(CC=C5CC(O)C(O)CC54C)C(=O)OC(CO1)C32	CNP0309090	coconut	5.848940201380838
-C=C1C2CC(O)C(C)(C)C(O)C2(O)CC23C=C(C)C(CCC12)C3O	CNP0176533	coconut	6.477277288744897
-C=C1C(=O)CC2C(CC2(C)CO)C(=C)CCC1OC(=O)C1CCC=C(C)C(=O)CC2C1CC2(C)C	CNP0244447	coconut	5.6533464274384215
-OCC1=CC(NC2CC(CO)C(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1C(CO)OC(O)C(O)C1O	CNP0073747	coconut	5.922809629541706
-CC(C)(C)C(=O)S[C@@H]1CC2=CC(=O)C=CC2(C)C2C=CC3(C)C(CC[C@@]34CCC(=O)O4)C21	CHEMBL297259	chembl	5.672385040059385
+version https://git-lfs.github.com/spec/v1
+oid sha256:ece9c3a4f7298b8993849d7ffbbd2e927ebad3a331ebe7ecee67395f1634597e
+size 11228

benchmarks/sascore/subset_100/targets_with_sascore_6.5_7.5.tsv

@@ -1,101 +1,3 @@
-smiles	id	dataset	sascore
-O=S(O)OC[C@H]1O[C@@](COS(=O)O)(O[C@H]2O[C@H](COS(=O)O)[C@@H](OS(=O)O)[C@H](OS(=O)O)[C@H]2OS(=O)O)[C@@H](OS(=O)O)[C@@H]1OS(=O)O	CHEMBL3306824	chembl	6.970539508024204
-O=C1C2=C3C4=C5C(=CNC15)CCN4C1CC3(C=C(Br)C1O)CCN2	CNP0446341	coconut	6.6205003606921595
-CCCCCC1C(=O)NC23CC45C(=C(CC)CCCC(OC)C(=O)C4(C)C12)OC1=C(O)C=CC(=C15)C3=O	CNP0432716	coconut	6.996889992153649
-CC12CC3CC4=C(C5CC6C(C)(C)CCCC6(C)CC5CC4=O)C(O3)C3(C1)C(=O)CC1C(CCC4C(C)(C)CCCC14C)C3=CO2	CNP0223338	coconut	7.473188708116411
-COC(=O)NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2OC2OC(C)C(NO)C(O)C2O)C(O)C1=O	CNP0334635	coconut	7.311514654092378
-CC1COC(C(O)C(C)(O)C2CC3CCC4=C5C6CCC2(C)C53OCC#CC(C2=CC=CC=C2)COC2CCC6(C)C(C2)C4=O)C1C	CNP0275007	coconut	7.162535373773876
-CCOC(C)OC(OC(C)OC(C)OC(C)OCC(OCC)OCC)C1C2CC(COC(=O)C3=C(C(=O)O)C=CC=C3C(=O)O)C3(C2)CC1C3	CNP0351519	coconut	6.7646042875688766
-C=C[C@@]1(C)CC(=O)[C@@]23OS(=O)O[C@H]4CCC(C)(C)[C@H](C5OS(=O)OC5[C@@]2(C)O1)C43C	CHEMBL423740	chembl	6.570739624987741
-COC(CC(C)C(O)C=CC=CCNC(=O)C(C)(C)C(O)C(C)=CC=CC=CC(C)=C(C)[NH+]([O-])O)C1(O)C(C)C(=O)N(C)C12C(=O)OC2C	CNP0457355	coconut	6.805837867735198
-CN1C(CN2C(=O)C3CSSCC2C(=O)N3CC2CSC(C3CN=C(C4=CC=CC=C4O)O3)N2C)CSC1C1COC(C2=CC=CC=C2O)=N1	CNP0080769	coconut	6.526401806500126
-C=C(C)C#CC1(O)C2OC3(C)OC1C1OC(C)(C)C(O)CC1(O3)C2O	CNP0268187	coconut	7.31182559482627
-C=C1CC2C=CC3(CC(C)CC13)C1C2C1(CN)CCC	CNP0417636	coconut	6.544833882307086
-COC1=C2C=C(C=C1)C1=C(OC)C=CC(=C1)C1CC(=O)C3=C(OC)C(C)=C(C=C3O1)OC1OC(COC2=O)C(OC)C(OC)C1OC	CNP0130579	coconut	6.547767811307208
-O=CN1CCCCCCCCCCC23CC4C(=O)N(CCCC=CCC=CCC(O)C=C2C(=O)C4CC1)C3	CNP0146939	coconut	6.62243363623948
-CCC(C)CC(C)C=CC1C=CC(O)C2OC3(C)OC(=O)C12C3O	CNP0357686	coconut	6.526616826466792
-CC12CC3(O)OC(C)(O1)C1C4=C(CC35COC3=CC(O)=C(O)C(C(=O)O)=C3C15O2)C(=O)C1=C(C(=O)O)C(O)=C(O)C=C1O4	CNP0334793	coconut	7.21266495788445
-COC(=O)C1=C2CCC3=C2C2(C1)C1(C)C(O)CC4C(C)CN(CC1CC3)C42O	CNP0463381	coconut	6.73504575150358
-CC1=CNC(C)=C1C(=O)OC(C)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O)CCC1(C)C(CC=C32)C4	CNP0266809	coconut	7.055047921044146
-CCC(=O)C1=CC2OCC1C(NC=C1C(=O)OC3CC(C)C(O)(CO)C13)CC21C(=O)N(OC)C2=C1C=CC=C2	CNP0322976	coconut	6.702448452626863
-COC1=C(C23CCN(C)C4(CCC(=O)N4C4=C2C=CC=C4O)C3=O)C=C2C(=C1OC)NC1CCC34C=CCN5CCC21C53OC(=O)C4	CNP0228006	coconut	7.314326279900197
-O=C1C2=CCCC1(O)C#CC1=CC=CC=C1C#C[C@H]2O	CHEMBL351931	chembl	6.516557887477797
-CC(=CC(O)CC(C)C1CC(O)C23CCC#CCC4(C)C(=O)CCC56CCCCCC12CC(=O)C5=C3C(O)CC46)C(=O)O	CNP0093940	coconut	7.447866187888357
-CC=CCCCCCC1C=C2C3(CC(=O)O)CC4=C(C(=O)OC4=O)C4C1CC(C(=O)CCC=CC)OC24OC3=O	CNP0341334	coconut	7.002148388210627
-CC1OC(=O)C23C4(C)CC=C5C(=CC(=O)OC5(C)C)C45CC(C)(C4(O)OC5(C)OC142)C31CO1	CNP0332632	coconut	6.898084153175569
-ClC[N@@+]12CCCC/C=C\CC[C@@H]3C=C4CN(CCCC/C=C\CC[C@H](C1)[C@H]4CC2)C3	CHEMBL4064546	chembl	6.694663329428886
-COC(=O)CC1CC2=CC3=C(C(=O)C4CC3(OC(C)=O)C3=C(O)C5=C(C(=O)C67OC6(CC(CC(=O)O)OC7C)C5=O)C(O)=C34)C(O)=C2C(C)O1	CNP0172026	coconut	6.526654973920941
-CC1=C2CC3C(CC(C)C24CC1C1(C4)C(=O)OC2CC(C)C4CC(O)OC(O)C4(C)CC21)OC(=O)C3C	CNP0281373	coconut	7.270387592400113
-COC1=CC(=O)C2=C3C(=C(CC(C)O)C(OC)=C2O)C24OOC13C1=C2C(=C(O)C=C1OC)C(=O)C(OC)=C4CC(C)O	CNP0000062	coconut	6.54910994070501
-CC#CC#CC#CC#CC#CC#CC#COOC1C(C)=CC23CC(C)CC4C(C(C=C(CO)C(O)C12O)C3=O)C4(C)C	CNP0235292	coconut	7.293814213494715
-CC(C)C1C(O)C2C3(C)CC4(O)OC(C5C(C)CCC53O)C2(O)C14C	CNP0372756	coconut	6.76467804941714
-CC1=CCC2(O)C3(C)CCC4(C)C(O)(C(C)C)CC3(O)C4(O)C2(OO)C1=O	CNP0097299	coconut	6.613441554226189
-COC1C2(O)COC3=CC(=O)C(C4C5(O)COC6=CC(=O)C=CC64C4=C(C=C(O)C(O)=C4)C5)=CC31C1=C(C=C(O)C(O)=C1)C2	CNP0133790	coconut	7.40748084474664
-C=C1C2C(CO)CC3(C(=O)CCC4=CC=CC(=C4)C4(CCC5(CCCC5)C4)C4C5=CC6=C(C=CC(=C6)CC13C)C=C5C=CC4O)C2(O)OC	CNP0318012	coconut	6.767111208318793
-C=C1CCC2CCC34OC3(C(O)(CC(C)=CC(O)C1)OC4OCC)C2(C)C	CNP0435631	coconut	6.855362769566115
-COC(=O)C(C)C1CCC(C)(C2CC3(C)C(C)CC4=CC5(C)CCC4(OO5)C3(C)O2)OO1	CNP0139965	coconut	6.893322389780283
-C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](CC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C	CHEMBL1683541	chembl	7.467595539130079
-CC12CCC3C(C)(N=C=S)CCC4C(C)(C)OOC(O1)C34O2	CNP0432937	coconut	6.66246096230264
-C=CC1(C)CCC2C34OC5OC(=O)C(C=C3C=C(OC)OC(=O)C14)C52C	CNP0404429	coconut	6.768073125829859
-C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@]25OC[C@]2([C@@H](N6C=C(C7=CC=CC=C7)N=N6)C=CC(C)(C)[C@H]2[C@@H]5O)[C@@H]3CC[C@@H]14	CHEMBL3951047	chembl	7.336766497274372
-COCCCOC1CCC2(C)C(C1)C(=O)C=C1C2CCC2(C)C1(O)CCC21C#CCC2NC3(O)C=CC2C2C(C)C(OC23)C(O)C1(C)O	CNP0422755	coconut	7.309746665173042
-C[C@@H](COC(=O)N1C2=CC=CC=C2[C@@]23O[C@]24CCC[C@@H]3C#C/C=C\C#C[C@H]14)S(=O)(=O)C1=CC=CC=C1	CHEMBL15828	chembl	6.507633988692726
-CC1OC1(C)C(=O)OC1C2OC(=O)C3(C)C1CC14C2=COC(OC(=O)CC(C)(C)O)C1CC(O)C34	CNP0327759	coconut	7.036327048315171
-CC(C)CC(=O)CC(C)C1CCC2(C)C1(C)CCC1(C)C3=C(CC4OC412)C1(C)COC(C3)OC1=O	CNP0119469	coconut	6.7319811787051425
-CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)C(O)CCC4C34CCC12C4	CNP0256725	coconut	6.5203170483037844
-COC1OC2=CC=CC3=C2N(C1=O)C1(OC(C)=O)C2OC(C)C4C(=O)C31CCN(C)CCC42	CNP0330288	coconut	6.991073395965187
-CC1(O)C2CC3C(C(=O)O)=COC(OC4OC(COC(=O)CC(=O)O2)C(O)C(O)C4O)C31	CNP0277000	coconut	6.799034372774169
-C=C1C(=O)OC2CC(C)C3=CC(=O)C4(CC5(C)C(=O)CC46C(C)CC4OC(=O)C(=C)C4CC56)C3CC12	CNP0148373	coconut	6.915059447179324
-CC1(C)OCC2(C)C(CCC3(C)C2CC=C2C(O)C4CC23CCC42COC(C)(C)O2)O1	CNP0140779	coconut	6.691323210958524
-C=C(C)[C@@H]1CC[C@]23CO[C@@]4(OO2)C2=C(C(=O)C(C)=C[C@@H]1[C@@H]23)[C@H](O)[C@H]4C	CHEMBL1088067	chembl	6.834084859997864
-CC(C)[C@]1(O)C(=O)C=C2[C@@]3(CC[C@H]4C(C)(C)CCC[C@]24C)[C@@H]2C(=O)[C@@](O)(C(C)C)[C@@H](C4=C2[C@@]2(C)CCCC(C)(C)[C@@H]2CC4)[C@H]31	CHEMBL503196	chembl	6.858034674404821
-CC(=O)OC1C(O)C(CO)OC(OC(C=NC2=CN=C([NH+]([O-])O)S2)C(CO)OC(O)C=NC2=CN=C([NH+]([O-])O)S2)C1O	CNP0444802	coconut	6.678710600465219
-CC1=CCC2CCCC3(CCCC3C(C)C=CC(O)C=C(Cl)CCOC1=O)N2	CNP0083753	coconut	6.559266366400992
-CC1=C2CC34CC(C)(OC3(O)C3(O)COC(C3)C4=O)C2CC1	CNP0172926	coconut	6.953492900611289
-CCC(C)C(=O)OC1CC2(C)OC(O)(CC2O)C(C)=CC2OC(=O)C3(CCN=N3)C21	CNP0135337	coconut	6.961970527202298
-CO[C@]1(C)[C@@H](Br)CC[C@@]2(C)[C@@H]3C[C@H]4C5C(=O)[C@@]3(CC[C@@H]21)C(=O)[C@]54C	CHEMBL226314	chembl	6.739843454877592
-CC1(O)C(=O)C23CC1CC(O)C2C12COC(O)C1C(C)(C)C(O)CC2OC3=O	CNP0114273	coconut	6.866228583336193
-CC(=O)N1C2=CC=CC=C2C2(N3C=C(CC45SSC(CO)(C(=O)N4C)N(C)C5=O)C4=CC=CC=C43)CC34SSC(CO)(C(=O)N3C12)N(C)C4=O	CNP0071812	coconut	7.197192168718198
-O[C@H]1/C2=C\C/C=C/C=C\C=C/CCN3CC45CCCCCCCCCCCCN(CC1C4CC23)C5	CHEMBL387550	chembl	6.703378916923693
-O=C1C2=CC=C([NH+]([O-])O)C=C2[NH+]([O-])C1C1=CC(C2C(=O)C3=CC=C([NH+]([O-])O)C=C3[NH+]2[O-])=CC=C1	CNP0459113	coconut	6.6691436813789275
-N=C1NCCSSCC2(O)OC(COC(=O)CC(=O)O)C(O)C(ON1)C2OOC1=CC=C2OCC3C4=C(C=C5OCOC5=C4)OC3C2=C1	CNP0006401	coconut	6.741834818829501
-CC1CC(C)C(O)=C2C(=O)OC34CC(C)(O)C5(C)OC23C(CC4C5O)C1=O	CNP0073203	coconut	7.378244628222811
-O=C1CC2SC3CC24CC1N1CCC2=CNC5=C2C1=C4C(=C5O)N3	CNP0429933	coconut	6.582973671103461
-C=C1CCC2(C)CCC3(C)C4C(OC(C)=O)C(O)C56COC(O)C4(CCC3(C(=O)OC)C2(O)C1)C5CC(O)C(O)C6C	CNP0182632	coconut	7.27745505956246
-C#CC1OC2CC1OC2C(Br)C1OC(CC)C(Br)CC1Br	CNP0139964	coconut	6.538638302033399
-C=C1CC23C(O)C4C5C6(C)CC(=O)CC57C(N4C6)C2(O)C(=O)C1C(O)C73	CNP0081271	coconut	6.511307801562272
-C=C1C2CC3C(=O)C45CCC3(C1O)C(C2)C4=CCCC5(C)C=O	CNP0467505	coconut	7.36272750241341
-NC(N)=[NH+]C1CCOCC2OC(OC3C(O)C4C(=O)C5CCCCC5C(=O)C4CC13)C(OCCC1CC[NH2+]C(N)C1)C(O)C2O	CNP0467867	coconut	7.497218579316757
-CC1=C2C3OC(=O)C(C)C3CCC(C)(O)C2C2C3C(=O)C(C)C4(C5OC(=O)C(C)C5CCC(C)(O)C34)C12	CNP0243924	coconut	6.599275427139741
-CN1C(Br)=C2CC[NH+]3C4C5=C(NC=CC56C=C(Br)C(O)C3C6O)C(=O)C1=C24	CNP0447979	coconut	7.30212467161973
-CC1=C(C(=O)OC23OCC4(C)C5(O)CCC(C)C5(CC(=O)C24C)C3O)CCC1=O	CNP0330447	coconut	6.82044691534439
-CC=CCC(C)=CC1CC2C=CC(CC(C)C=C(C)C(OC)CC=CC(OC3OC(OC)C(O)C(OC)C3O)CC(=O)O1)OO2	CNP0189688	coconut	7.050981833655598
-COC12CCC3(CO1)C(CCC1(C)C3CC=C3C4C(C)C(C)CC(OC(=O)C=C(C)C)C4(C(=O)O)CCC31C)C2(C)C	CNP0210499	coconut	6.693690240576777
-C[C@@H]1C[C@@]23O[C@@]45CC(C)(C)[C@@H](SC6=CC=CC=C6)[C@@H]4C(=O)C(C)(C=C2[C@H]1SC1=CC=CC=C1)[C@]3(O)[C@@H]5C	CHEMBL2402283	chembl	6.700996040529769
-CCOC(=O)C1CC2C(Cl)=CC13C1CC4=CC=C(OC)C5=C4C3(CCN1C)C2(C)O5	CNP0267347	coconut	6.559160314966896
-CC1CCN2CC34CC5(CC(=O)N(C)C5=O)C(C)(C)C3CC12C(=O)N4	CNP0103097	coconut	6.728388166198977
-CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	CNP0002880	coconut	7.06843766256078
-C=CCOC(=O)N1[C@H]2C#C/C=C\C#C[C@]3(O)C(=O)C[C@H](C)[C@]24O[C@]43C2=CC(=O)C=CC21OC	CHEMBL1965850	chembl	7.453658064013178
-C/C=C(\C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)(CC[C@@H](CCOC(C)=O)COC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2	CHEMBL452617	chembl	6.830599281974836
-C=C1C=C2C3(C)CCC(O)C(C)(C)C3CCC23C2(C)C(O)C(C)(O)C(C4CCC5C(C)(C)C(=O)CCC5(C)C42)C3(C)C1(C)O	CNP0144519	coconut	7.06584888242055
-CC1=CC(=O)[C@]2(O)[C@@]3(O)C(=O)[C@@H]4[C@]5(CO)[C@H]6CC(=O)O[C@@H]5C[C@@]1([C@@]42C)[C@]63C	CHEMBL2314662	chembl	7.30326289198106
-CC(=O)NCCCC[C@@H]1NC(=O)C2=COC(=N2)C2=COC(=N2)C2=COC(=N2)[C@H](C(C)C)NC(=O)C2=COC(=N2)C2=COC(=N2)C2=COC1=N2	CHEMBL398541	chembl	6.664454663472645
-C=C1CC23CCC4C(C)(C)CCCC4(C)C2CCC1C3OC(=O)CC(=O)OC1C2(C)CCC(C2)C1(C)C	CNP0177034	coconut	6.514077487606123
-CC(=O)O[C@H](C)/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O	CHEMBL3581995	chembl	6.921226771935238
-C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C(=O)O[C@]5(CC[C@@H]3[C@@H]12)[C@@]4(C)CC[C@]12O[C@]51[C@@H](C)CC2(C)C	CHEMBL1782589	chembl	6.747785846845753
-CC1=COC(=O)C23COC4C12C(=O)CC1(C3)C(O)CCC(C)C41C	CNP0314251	coconut	7.259085857958058
-CC12CC34C=CC5(OO3)C(=O)C3=C(C=CC=C3O)C(=O)C5=C(O4)C(O)(O)C1O2	CNP0153098	coconut	6.7077240688625
-CC1OCC23CC1(O)C(=O)OC1CCN4CC=C(COC(=O)C2(C)O3)C14	CNP0417199	coconut	6.8640161932416515
-CCCC(=O)OC1CC2CC(O)CC(CC(C)C=CC=CCC3OC(CC3C)C(O)CC3OC(=O)C1(O)C3OC(=O)CCC)O2	CNP0255197	coconut	7.273906698883945
-C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)N3)C(CCC(=O)O)=C1C	CNP0312772	coconut	6.997459713556342
-C=C1C(OC(=O)C=CC2=CC=CC=C2)CCC2(C)C(O)C(O)C34C(C)C(=O)CC(O)(C(O)C123)C4(C)C	CNP0363866	coconut	6.593932067021639
-CC1C2(C(=O)OC(O)C2O)C2OC3CC1(C)C2(C)C3C	CNP0309272	coconut	6.708601561524959
-C=C1C23CCC(C)C4CC5(C)CC(O)C(C(C)C)C5CC14C2CCC3C	CNP0150934	coconut	6.725468252947592
-C=C1C(=O)OC2CC3(C)CC4(O)C(OC5CC(=O)OC54C12)O3	CNP0398550	coconut	6.653824339076284
-CC1CC(C2OC3(C)CCC45OC(=CC3C2C)C(=O)C4CCC2C(C)(C)OC3CC(=O)OC32C5O)OC1=O	CNP0393016	coconut	7.282719467766124
-CC(=O)OC1C2C(CC(C)C(O)(C(C)=O)C2O)CC23OC(C)(C4C(CC5=CC=CC=C5)NC(=O)C142)C(C)(Cl)C3O	CNP0446632	coconut	7.041639444705306
-CC1(C)CCCC2(C)CC3=C(CC12)OC1OC2=C4C=CC(=C2OC31)CCC1=CC=C(C=C1)OC1=CC(=CC=C1O)CCC1=CC(=CC=C1)O4	CNP0278562	coconut	6.876855257050314
-CCN1CC2(CO)CCC(O)C34C2C(OC)C(O)(C13)C1(O)CC(OC)C2CC4(O)C1C2OC	CNP0411381	coconut	7.328215224630037
-CC(C)N1C(=O)NSC1=NC1=C([NH+]([O-])O)C=C([NH+]([O-])O)C=C1[NH+]([O-])O	CNP0453248	coconut	6.544790944448926
-COC(=O)C12C(=O)C3(C)OC(C)(C=C4C56CCC(OC(C)=O)C(C)(C)C5C(CC41C)OC6=O)C2(C)C3=O	CNP0172961	coconut	6.628542539320432
-CNC(=N)N1C=CCC23C4CCC(C)(CCC12)C31CC(O)C(C(=O)O)=C1C4	CNP0416643	coconut	7.261300683627167
+version https://git-lfs.github.com/spec/v1
+oid sha256:09da07381fe56f56686687d141923af448b0d71df884fabca3d3064e4eea845e
+size 11215

benchmarks/sascore/subset_100/targets_with_sascore_7.5_8.5.tsv

@@ -1,101 +1,3 @@
-smiles	id	dataset	sascore
-C=C(C)C1CCC23OC2C(CC2(C)CC(=O)C(CC(=O)C1)O2)OC(=O)C12CCC(C(C)C)CC(=O)CC4OC(C)(CC4=O)CC(OC3=O)C1O2	CNP0075539	coconut	7.917109637958248
-COC[C@H]1[C@@H](O)[C@@H]2O[C@@]34/C(C)=C/[C@@H](C)[C@@H]([C@H](O)CO)OC(=O)[C@H](COC)[C@H]3C=C[C@@H]2[C@H]4[C@@H]1O	CHEMBL4071614	chembl	7.532539527203868
-C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@@](C)(O)[C@]13O[C@H]1[C@@H](O)[C@](C)(O)[C@H]23	CHEMBL4166462	chembl	7.6690978505463825
-CC1OC(C=C=CBr)CC2OC3(CC2Br)OC(CC3Br)C1Cl	CNP0148073	coconut	7.770879745989511
-C=C1CC23CCC4C5(C)CCCC46C(C2C1C(OC(=O)C(C)=CC)C(O)C36)[NH+]([O-])C5	CNP0477129	coconut	7.954097395043684
-CCCCCC1=C(C2OC(=O)C3OC34C2(C)CCC2C35COC(=O)C6(CCCC6)C3OC(C)(C)C53C=CCC24C(O)C3=O)C=CO1	CNP0098930	coconut	7.747360596584848
-CC1=CC(=CC(C)C(=O)C2(C)CCC34CC56OC(=O)C(O)C5OC(C)(C)C6C5CC3C(O)(O5)C(O)(C2)O4)OC1=O	CNP0122812	coconut	7.99274727497491
-CC[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@@]45C6=CC=CC=C6N[C@@H]4N4C(=O)[C@@]6(C)SS[C@]4(C(=O)N6C)[C@H]5O)C4=CC=CC=C4N[C@@H]1N3C2=O	CHEMBL507758	chembl	7.940010023451491
-C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6/C=C(\C)CC/C=C(\CO)C[C@H](O)[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4OC(C)=O	CHEMBL2426506	chembl	7.548707344974577
-C/C1=C\[C@@H]2[C@H](CC[C@]3(CO3)[C@H](OC(=O)C34CC5CC(CC(C5)C3)C4)[C@H]3[C@@H](OC(=O)C45CC6CC(CC(C6)C4)C5)[C@@H](C)C[C@]3(O)C1=O)C2(C)C	CHEMBL3609780	chembl	7.647223462266418
-CC1OCC2C3CC4N(CCC45C4=CC=CC=C4NC25)C(=CC2=CN4CCC56C7=CC=CC=C7NC5C(CO)C2CC46)C13	CNP0174609	coconut	7.642023475474803
-COC1CC2C=CC3CC4CC(O)C3C2(O4)C(C)=CC2COC(=O)CCC3=C(C=COCC(O)C2OC1=O)C(=O)NC3=O	CNP0072183	coconut	7.714436099634297
-CC1(C)OC(=O)C=C2C1=CC1OC(=O)C34COC5(C)C(=O)C6(C)CC(C2(C)OC63C5=O)C14C	CNP0086593	coconut	7.750384047383681
-CC(=O)OC1C(O)C2(C)CCC(O)C34C(O)C5C(=O)C3(C)C13C(C)(C)C5C(OC(C)=O)C243	CNP0283055	coconut	7.676654867008915
-CC(=O)OC1C(OC(C)=O)C2(C)C(O)OC3OCC45C(O)CC2C3(C1O)C4C(O)C1C(C)(O)C(O)(C2=COC=C2)CC2OC215	CNP0258814	coconut	7.886070057946964
-C=C1C(=O)C23C4OC5OC2(O)C(O)C2C(C)(C)CCCC52C3C(C)(OC(C)=O)CC14	CNP0413819	coconut	7.630004256267359
-C=CCN1/C(=C\CO)[C@H]2C[C@@H]3[C@@H]1CC[C@]31C3=CC=CC=C3N3/C=C4\[C@@H]5N(/C=C\2[C@H]31)C1=CC=CC=C1[C@@]51CC[C@H]2[C@@H]1C[C@@H]4/C(=C\CO)N2CC=C	CHEMBL1555513	chembl	7.757123873509782
-CCC=CC12C3CC4C5C(C)C(=C6OC(=O)C(C)=C6OC)OC5(O3)C1CC(OC1OC(CO)C(O)C(O)C1O)N42	CNP0423893	coconut	7.573015443355006
-CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O)(C(C)COC2OC(CO)C(O)C(O)C2O)C41C	CNP0002881	coconut	7.610690503699741
-C=C1CC23CC4(O)CN5CC6(C)CCCC7(C5C2CC1C(=O)C37)C64	CNP0200393	coconut	7.940448032961211
-CC(C)CCC1CCC2(C1)CC1CC3(C)C(C4=COC=C4)OC(=O)C4OC43C3(C)C(O)C(=O)C4C(C)(C)OC5C2C(=O)OCC54C13	CNP0101889	coconut	7.649692300271094
-CC1CC(C)C2(O)CC(=NO2)C2C(O)C3OC4=C(C(=O)OC42CC3C)C1=O	CNP0265106	coconut	7.811203502061821
-CC1C(=O)C23CCC1CC2C12CCCC4(C)C5OCCN5C1OC3CC42	CNP0152285	coconut	7.500282926668042
-C[C@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@@]5(O)OC(C)(C)[C@@H]6C[C@H](O)[C@H]3C(=O)[C@@]3(O[C@H]5[C@H](OC(=O)[C@]5(C)O)[C@@H]1[C@]32C)O4	CHEMBL1171809	chembl	7.8129518677180325
-CC1C(O)CCC2CC(CCC3C#CCC4CC(C)(CCN4)NCC(O)(CC(=O)O)C4C=CC(O)C(C3)C4)CCN21	CNP0478765	coconut	7.634992129928996
-C=C1C2(C)OC(=O)C34OC2C2=C(CO)C5(CCC2(C)C13C(=O)OC4C)C(O)CC(=O)OC5(C)C	CNP0137723	coconut	7.650666606674255
-CC(=O)OC(C1CC(C)C(=O)O1)C(C)C1C2C3(O)OC4(CCC12C)C(C3=O)C(O)CC1C(C)(C)OC2CC(=O)OC21C4O	CNP0310286	coconut	7.541318828871819
-CCN1CC2(C)CCC(OC)C34C1C(CC23)C12CC(OC)C3CC14C2C3=O	CNP0207921	coconut	7.9673002662204135
-CC(C)C1=CC2=C(CC34CCCC(C)(C)C3CC2O4)C2=C1OC1C3=C(CC45CCCC(C)(C)C4CC3O5)C(=O)C(=O)C1(C(C)C)O2	CNP0371333	coconut	7.546483737082678
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