smiles string | y list |
|---|---|
CC1C2CCC(C2)C1CN(CCO)C(=O)c1ccc(Cl)cc1 | [
3.456700086593628,
0.9019483327865601,
4.128087043762207
] |
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O | [
2.8970000743865967,
0.7506377100944519,
2.3716371059417725
] |
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 | [
1.7736999988555908,
0.7932477593421936,
2.5284533500671387
] |
Clc1ccccc1-c1nc(-c2ccncc2)no1 | [
3.4519999027252197,
0.7055128216743469,
1.914808988571167
] |
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1 | [
3.1280999183654785,
0.821307897567749,
2.255333423614502
] |
Cc1nc2c(OCc3ccccc3)cccn2c1CC#N | [
3.2878000736236572,
0.7349516749382019,
2.268784284591675
] |
O=C1c2cccnc2CN1Cc1ccccc1Cl | [
2.8910000324249268,
0.829887330532074,
2.09751033782959
] |
O=C(NC1CCc2ccccc2C1)c1ccncc1 | [
2.3689000606536865,
0.8912134170532227,
2.3365893363952637
] |
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | [
0.73580002784729,
0.7515159845352173,
2.7696421146392822
] |
COc1ccc(-c2nc3n(c2-c2ccncc2)CCC3)cc1 | [
3.5669000148773193,
0.7403907775878906,
2.210634708404541
] |
CC(=O)NC(C(=O)NCc1ccccc1)c1ccco1 | [
1.7732000350952148,
0.8710706830024719,
2.4644246101379395
] |
COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1 | [
2.6201000213623047,
0.9185493588447571,
2.729672431945801
] |
COc1cc(CNc2ccc(C)cc2)cc(OC)c1OC | [
3.632920026779175,
0.8803342580795288,
1.6946172714233398
] |
O=C(NCCc1cccc2ccccc12)C1CCC1 | [
3.2985999584198,
0.889643132686615,
1.6482220888137817
] |
O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 | [
3.1749000549316406,
0.49430662393569946,
2.5272204875946045
] |
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1 | [
1.1754000186920166,
0.821403980255127,
2.1148903369903564
] |
Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1 | [
3.8548200130462646,
0.7989038228988647,
2.499459981918335
] |
COc1cc2ncc(NC3CCC(O)CC3)nc2cc1OC | [
2.3624000549316406,
0.9027533531188965,
2.311525583267212
] |
Nc1cnc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1 | [
3.268199920654297,
0.7898383140563965,
2.6413116455078125
] |
CCN1c2ncccc2NC(=O)c2cc(Br)cnc21 | [
2.9628000259399414,
0.8778442144393921,
2.5790719985961914
] |
CC(C(=O)NC1CC1)S(=O)(=O)c1ccccc1Br | [
1.8898999691009521,
0.9158267974853516,
2.632166624069214
] |
Nc1nnc(-c2ccc(N)c(Cl)c2Cl)c(N)n1 | [
1.5920000076293945,
0.6778521537780762,
2.7772328853607178
] |
Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)on1 | [
3.118720054626465,
0.7511040568351746,
2.3502397537231445
] |
NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl | [
0.9241999983787537,
0.756039559841156,
3.0546164512634277
] |
CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C1O | [
-1.4961999654769897,
0.6264373660087585,
3.6624419689178467
] |
COc1ccc(-c2cc(C(F)(F)F)n3nc(C(N)=O)cc3n2)cc1 | [
2.522599935531616,
0.7966256141662598,
2.3240740299224854
] |
Cc1cc(C)n(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)n1 | [
0.3473399877548218,
0.788076639175415,
2.498823404312134
] |
Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1 | [
2.473520040512085,
0.9186772704124451,
1.4423213005065918
] |
CC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 | [
2.25600004196167,
0.894553542137146,
1.7768957614898682
] |
O=C(Nc1nnc(C2CC2)s1)c1csc2ccccc12 | [
3.882499933242798,
0.7983623743057251,
2.254610061645508
] |
CCN(CC)C(=O)c1ccc(NC(C)=O)c(Cl)c1 | [
2.780400037765503,
0.912835955619812,
1.8153663873672485
] |
Cc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCC1 | [
3.4833199977874756,
0.9434099197387695,
1.6256195306777954
] |
Fc1ccccc1CSc1nnnn1-c1ccc2c(c1)OCO2 | [
2.8224000930786133,
0.6856306791305542,
2.195211887359619
] |
CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 | [
2.648400068283081,
0.8409684896469116,
1.6469027996063232
] |
CC1CCCN(C(=O)c2ccc(Br)cc2)C1 | [
3.321199893951416,
0.7734208703041077,
2.105922222137451
] |
COc1ccc(CNC(=O)c2ccccc2Cl)cc1 | [
3.278599977493286,
0.9298887252807617,
1.39839506149292
] |
CCOC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1 | [
3.0445001125335693,
0.8580306172370911,
1.4340343475341797
] |
O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccccn1 | [
3.477099895477295,
0.7218140959739685,
1.850220799446106
] |
CCOC(=O)C1CCN(C(=O)c2ccccc2Br)CC1 | [
2.8643999099731445,
0.7952207922935486,
1.8180608749389648
] |
COC(=O)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1 | [
2.6630001068115234,
0.8620861172676086,
1.499145746231079
] |
COC(=O)c1ccc(NC(=O)c2c(OC)cccc2OC)cc1 | [
2.7427000999450684,
0.8588448762893677,
1.6729859113693237
] |
Cc1cc(Br)ccc1NC(=O)c1cccnc1 | [
3.404819965362549,
0.920978307723999,
1.6674089431762695
] |
CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 | [
2.58489990234375,
0.911287248134613,
1.659737467765808
] |
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1 | [
2.431920051574707,
0.8888382911682129,
1.649964690208435
] |
Cc1cc(Br)ccc1NC(=O)C(C)C | [
3.352020025253296,
0.8632358312606812,
1.6477633714675903
] |
CCNC(=O)c1c(-c2ccccc2Cl)noc1C | [
3.0531198978424072,
0.9269603490829468,
2.003653049468994
] |
CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 | [
3.2697999477386475,
0.8566882610321045,
1.6398149728775024
] |
COc1ccc(C(=O)Nc2ccccc2C(C)C)cc1OC | [
4.079500198364258,
0.9046319127082825,
1.6148182153701782
] |
O=C(c1ccco1)N1CCN(c2cccc(Cl)c2)CC1 | [
2.895400047302246,
0.853217601776123,
1.8387264013290405
] |
COc1cccc(C(=O)Nc2nc3ccccc3s2)c1 | [
3.5571999549865723,
0.7997742891311646,
1.638527750968933
] |
CCOc1ccccc1NC(=O)c1ccc(N(C)C)cc1 | [
3.403599977493286,
0.9145721793174744,
1.598639965057373
] |
CC(=O)Nc1ccc(C(=O)NC(C)c2ccccc2)cc1 | [
3.135999917984009,
0.90475994348526,
1.9217592477798462
] |
CC(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1 | [
1.9700000286102295,
0.8910479545593262,
1.604466438293457
] |
CC(=O)Nc1ccc(C(=O)N2CCc3ccccc32)cc1 | [
2.847899913787842,
0.9192424416542053,
1.7089197635650635
] |
CC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 | [
2.29229998588562,
0.8835163116455078,
1.5714694261550903
] |
CC(=O)Oc1ccccc1C(=O)n1cnc2ccccc21 | [
2.650099992752075,
0.5345630049705505,
2.090268135070801
] |
CC(=O)Oc1ccccc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 | [
1.5116000175476074,
0.6493356227874756,
1.7730979919433594
] |
NC(=O)c1ccccc1NC(=O)c1cc(Cl)ccc1Cl | [
3.344599962234497,
0.9123691320419312,
1.6270763874053955
] |
NC(=O)c1ccccc1NC(=O)CC(c1ccccc1)c1ccccc1 | [
3.946199893951416,
0.7106078863143921,
1.7810146808624268
] |
NS(=O)(=O)c1ccc(CNC(=O)N2CCOCC2)cc1 | [
-0.1242000013589859,
0.8117294907569885,
1.9134113788604736
] |
CCCC(C)NS(=O)(=O)c1ccc(Cl)cc1 | [
2.8069000244140625,
0.8859830498695374,
2.1922848224639893
] |
CCC(C(=O)NCc1ccccn1)c1ccccc1 | [
2.8915998935699463,
0.891068160533905,
2.247769355773926
] |
O=C(Cc1cccs1)Nc1ccc(Cl)cc1 | [
3.58270001411438,
0.887667715549469,
1.6171501874923706
] |
CC(Oc1ccccc1)C(=O)Nc1ccccc1F | [
3.2316999435424805,
0.9150195121765137,
1.9200571775436401
] |
CC(C)NC(=O)Cc1ccc(Br)cc1 | [
2.516200065612793,
0.8840821981430054,
1.6047401428222656
] |
CCN(Cc1ccccc1)C(=O)Cc1cccs1 | [
3.3392999172210693,
0.8061704039573669,
1.8170192241668701
] |
CC(=O)Nc1cccc(NC(=O)Cc2ccc(Br)cc2)c1 | [
3.58870005607605,
0.8881058692932129,
1.6282566785812378
] |
N#Cc1ccccc1NC(=O)Cc1ccc(Br)cc1 | [
3.5019800662994385,
0.9422517418861389,
1.7244027853012085
] |
CCOc1ccccc1NC(=O)Cc1cccs1 | [
3.328000068664551,
0.8962059020996094,
1.7210068702697754
] |
NC(=O)c1ccc(NC(=O)Cc2cccs2)cc1 | [
2.0281999111175537,
0.8824441432952881,
1.727622628211975
] |
COc1cc(SC)ccc1C(=O)N1CCc2ccccc2C1 | [
3.615600109100342,
0.8107246160507202,
2.017543077468872
] |
COc1cc(SC)ccc1C(=O)Nc1ccc(NC(C)=O)cc1 | [
3.6277999877929688,
0.8216639757156372,
1.8154195547103882
] |
COc1cc(SC)ccc1C(=O)Nc1ccc(C(N)=O)cc1 | [
2.7683000564575195,
0.8311165571212769,
1.8322663307189941
] |
CC(Oc1ccccc1)C(=O)NCc1ccncc1 | [
2.165299892425537,
0.8915596008300781,
2.12150239944458
] |
CCOC(=O)C1CCCN(C(=O)c2ccccc2F)C1 | [
2.240999937057495,
0.797172486782074,
2.2377026081085205
] |
CC(=O)Nc1nonc1NC(=O)c1ccccc1Cl | [
1.9336999654769897,
0.8951902389526367,
2.179765462875366
] |
Cc1cc(NC(=O)Nc2cccc3ccccc23)no1 | [
3.7802200317382812,
0.7420827150344849,
1.868249773979187
] |
Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(F)c1F | [
3.111419916152954,
0.6454150676727295,
2.10487699508667
] |
COc1cc(OC)cc(C(=O)Nc2cc(C)on2)c1 | [
2.2525200843811035,
0.9143360257148743,
1.9313732385635376
] |
CCOc1ccc(C(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1 | [
3.3203001022338867,
0.9211004376411438,
1.728747010231018
] |
CC(=O)Oc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 | [
2.2706000804901123,
0.6921753883361816,
1.9018628597259521
] |
CCOC(=O)c1cccc(NC(=O)N2CCOCC2)c1 | [
1.7273999452590942,
0.8549261093139648,
1.7781457901000977
] |
NS(=O)(=O)c1ccc(CCNC(=O)N2CCOCC2)cc1 | [
-0.08169999718666077,
0.8112960457801819,
1.9555374383926392
] |
CC(=O)N(C)c1ccc(NC(=O)N2CCOCC2)cc1 | [
1.533400058746338,
0.8914941549301147,
1.9903589487075806
] |
CCOC(=O)C1CCCN(C(=O)Cc2ccc(Cl)cc2)C1 | [
2.6842000484466553,
0.8034066557884216,
2.2692790031433105
] |
Cc1nnc(NC(=O)Cc2ccc(Br)cc2)s1 | [
2.790220022201538,
0.9479727149009705,
1.9119348526000977
] |
CCC(C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 | [
1.0388000011444092,
0.8175682425498962,
2.299084186553955
] |
Cn1c(=O)c2cc(C#N)c(=O)oc2c2ccccc21 | [
1.5165799856185913,
0.5682079792022705,
2.4178643226623535
] |
c1cnc2c(SCC3CCOCO3)cccc2c1 | [
3.089900016784668,
0.7945394515991211,
2.9499621391296387
] |
Cn1c(=O)c2c(nc3n(CCO)c(-c4cccs4)cn23)n(C)c1=O | [
0.40720000863075256,
0.5825400948524475,
2.7666356563568115
] |
Cn1c(SCc2ccc3c(c2)OCO3)nc2ccccc2c1=O | [
2.9544999599456787,
0.5470126271247864,
2.055875539779663
] |
O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)cc1 | [
3.6010000705718994,
0.7465376853942871,
1.7452839612960815
] |
O=C1CC(C(=O)NCCc2ccccc2)C2(CCCCC2)O1 | [
2.611299991607666,
0.8697917461395264,
3.1600396633148193
] |
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(F)cc1 | [
2.2279200553894043,
0.7886172533035278,
1.9368270635604858
] |
COc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1OC | [
3.2871999740600586,
0.9218611717224121,
1.4859980344772339
] |
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)ccn2)c1 | [
2.6728200912475586,
0.8711398243904114,
2.024862766265869
] |
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccncc1 | [
3.767519950866699,
0.781223475933075,
2.208076238632202
] |
C#CC(C)(CC)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O | [
2.2665998935699463,
0.8669652938842773,
3.2447526454925537
] |
Nc1nonc1C(=O)OCC(=O)N1CCCCC1 | [
-0.17890000343322754,
0.7444099187850952,
2.2907159328460693
] |
CC1(C(=O)NCc2ccco2)COC(c2ccccc2)OC1 | [
2.647700071334839,
0.9428333640098572,
2.4579110145568848
] |
End of preview. Expand in Data Studio
nico8771/moses_test_defog — MOSES (test) via DeFoG pipeline
Produced by DeFoG's exact moses_dataset.py process + filter_dataset=True
(build_molecule_with_partial_charges -> mol2smiles, single-fragment check), symbol-only
over 8 atom types with aromatic bonds, no explicit H. Molecules whose graph fails to
rebuild to a valid single-fragment SMILES (~10.5%, all pyrrole/imidazole [nH] kekulize
failures) are dropped — so this is the DeFoG filtered survivor set. Targets
(logP, qed, SAS) RDKit-recomputed for schema parity with nico8771/moses_test_ours.
Kept: 157,526 / 176,074 = 89.47%.
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