Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Paper
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1811.12823
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Published
SMILES
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CC1C2CCC(C2)C1CN(CCO)C(=O)c1ccc(Cl)cc1
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train
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CC1Oc2ccc(Cl)cc2N(CC(O)CO)C1=O
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CCOC(=O)c1cncn1C1CCCc2ccccc21
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moses
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COc1ccccc1OC(=O)c1ccccc1OC(C)=O
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O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
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Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CC=CCC1
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COc1cc2c(cc1O)N=CC1CCC(O)N1C2=O
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COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC
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train
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moses
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O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
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train
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moses
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CC1CC(OC(=O)CN2CCCC2=O)CC(C)(C)C1
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train
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moses
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COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
|
train
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moses
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COC(=O)c1c[nH]c2cc(OC(C)C)c(OC(C)C)cc2c1=O
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train
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moses
| 15
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CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
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train
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moses
| 16
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COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC
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train
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moses
| 17
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COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1
|
train
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moses
| 18
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CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
|
train
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moses
| 19
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CC1(C)C(=O)Nc2cc3nc(-c4ccncc4)[nH]c3cc21
|
train
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moses
| 20
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Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
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train
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moses
| 21
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CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
|
train
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moses
| 22
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COc1ccc(-c2nnc(C)nc2-c2ccc(OC)cc2)cc1
|
train
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moses
| 24
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Cc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N(C)C
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train
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moses
| 25
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CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1
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train
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moses
| 26
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CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2O1
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train
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moses
| 27
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CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
|
train
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moses
| 32
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NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O
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train
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moses
| 33
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Nc1nc2c(ncn2C2CC(CO)C2CO)c(=O)[nH]1
|
train
|
moses
| 34
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CC12CCC3=C(CCc4cc(O)ccc43)C1CCC2=O
|
train
|
moses
| 35
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NC(=O)c1cc(Br)cc(Br)c1O
|
train
|
moses
| 37
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OCCN(CCO)c1nc(-c2ccccc2)c(-c2ccccc2)o1
|
train
|
moses
| 38
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O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1
|
train
|
moses
| 40
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Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
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train
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moses
| 41
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CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
|
train
|
moses
| 44
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COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O
|
train
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moses
| 45
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CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
|
train
|
moses
| 46
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Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O
|
train
|
moses
| 48
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Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
|
train
|
moses
| 49
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Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
|
train
|
moses
| 52
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Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2
|
train
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moses
| 53
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COc1ccc(C2Cc3cccc(O)c3C(=O)O2)cc1O
|
train
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moses
| 55
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Clc1ccccc1-c1nc(-c2ccncc2)no1
|
train
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moses
| 56
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C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
|
train
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moses
| 57
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CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1
|
train
|
moses
| 58
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Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1
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train
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moses
| 59
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CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O
|
train
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moses
| 60
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Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
|
train
|
moses
| 61
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CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1
|
train
|
moses
| 62
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NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
|
train
|
moses
| 63
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Cc1ncc(Cn2c(C)c(CCO)sc2=O)c(N)n1
|
train
|
moses
| 64
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Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
|
train
|
moses
| 65
|
Oc1c(Br)cc(Cl)c2cccnc12
|
train
|
moses
| 68
|
Cc1nn(C)c2c1C(c1cccc(Cl)c1)=NCCN2
|
train
|
moses
| 70
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NS(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1
|
train
|
moses
| 71
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COC1C(O)C(CO)OC1n1cnc2c(N)ncnc21
|
train
|
moses
| 72
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N#Cc1ccc(Nc2ncnc3c2CCC3O)cc1
|
train
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moses
| 74
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CN(C)c1ncnc2c1ncn2Cc1ccccc1
|
train
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moses
| 75
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O=C1c2cccnc2CN1Cc1c(F)cccc1F
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train
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moses
| 76
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COc1ccc(CN2Cc3ncccc3C2=O)cc1
|
train
|
moses
| 77
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O=C1c2cccnc2CN1Cc1ccc(Cl)cc1
|
train
|
moses
| 78
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O=C1c2cccnc2CN1Cc1ccccc1Cl
|
train
|
moses
| 79
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O=C1c2cccnc2CN1Cc1ccccc1C(F)(F)F
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train
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moses
| 80
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CCc1nc(C#N)c(N2CCc3ccccc3CC2)nc1C
|
train
|
moses
| 81
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COc1cccc(-c2csc(-c3cccnc3)n2)c1
|
train
|
moses
| 82
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O=C(NC1CCc2ccccc2C1)c1ccncc1
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train
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moses
| 83
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CC1(F)OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O
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train
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moses
| 84
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CSc1nc2ccccc2n1Cc1ccccn1
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train
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moses
| 85
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Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
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train
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moses
| 86
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CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1
|
train
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moses
| 87
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Cn1c(=O)c2c(ncn2CC(=O)N2CCOCC2)n(C)c1=O
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train
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moses
| 88
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CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O
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train
|
moses
| 89
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Nc1nc2c(ncn2C2OC(CO)C(O)C2F)c(=O)[nH]1
|
train
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moses
| 90
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COc1ccc(O)cc1Cc1cnc2nc(N)nc(N)c2c1C
|
train
|
moses
| 91
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CNC(=O)OCc1nc(SC)n(C)c1COC(=O)NC
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train
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moses
| 92
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OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
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train
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moses
| 93
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O=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1Cl
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train
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moses
| 94
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CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21
|
train
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moses
| 95
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O=C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
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train
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moses
| 96
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Cc1[nH]cnc1Cc1nc(-c2ccccc2)cs1
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train
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moses
| 97
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COc1ccc(-c2nc3n(c2-c2ccncc2)CCC3)cc1
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train
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moses
| 98
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COc1cnc2c3c(nccc13)C(=O)c1ccccc1-2
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train
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moses
| 100
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Cc1cccc(C)c1NC(=O)c1ccc(S(C)(=O)=O)cc1
|
train
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moses
| 101
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NC(=O)N1c2ccccc2CC(=O)c2ccccc21
|
train
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moses
| 102
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Cc1cc(=O)c(N)nn1-c1cccc(C(F)(F)F)c1
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train
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moses
| 104
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Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
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train
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moses
| 105
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Nc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1
|
train
|
moses
| 106
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CC1(C)Oc2cc(C#N)sc2C(N2CCCC2=O)C1O
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train
|
moses
| 107
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Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3
|
train
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moses
| 108
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CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O
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train
|
moses
| 109
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COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
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train
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moses
| 110
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O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12
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train
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moses
| 111
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COc1ccc(C2CNC(=O)NC2)cc1OC1CC2CCC1C2
|
train
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moses
| 112
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CCCn1c(=O)c2[nH]c(C3CCC(=O)C3)nc2n(CCC)c1=O
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train
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moses
| 113
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O=C(NC1CCCCNC1=O)c1cccc(C(F)(F)F)c1
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train
|
moses
| 114
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C=C1C(CO)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21
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train
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moses
| 115
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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
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train
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moses
| 118
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COc1cc(CNc2ccc(C)cc2)cc(OC)c1OC
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train
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moses
| 119
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O=C(NCCc1cccc2ccccc12)C1CCC1
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train
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moses
| 120
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O=c1c2ccccc2c(-c2cccnc2)nn1CCn1ccnc1
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train
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moses
| 121
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Cc1nnc2n1-c1ccc(Cl)cc1C(c1cccc(O)c1)=NC2
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train
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moses
| 123
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Dataset Details
Dataset Description
Molecular Sets (MOSES) is a benchmark platform for distribution learning based molecule generation. Within this benchmark, MOSES provides a cleaned dataset of molecules that are ideal of optimization. It is processed from the ZINC Clean Leads dataset.
- Curated by:
- License: CC BY 4.0
Dataset Sources
- Article about original dataset
- Link to publication of associated dataset - zinc
- Github repository concerning the dataset
Citation
BibTeX:
@article{10.3389/fphar.2020.565644,
title={{M}olecular {S}ets ({MOSES}): {A} {B}enchmarking {P}latform for {M}olecular {G}eneration {M}odels},
author={Polykovskiy, Daniil and Zhebrak, Alexander and Sanchez-Lengeling, Benjamin and Golovanov,
Sergey and Tatanov, Oktai and Belyaev, Stanislav and Kurbanov, Rauf and Artamonov,
Aleksey and Aladinskiy, Vladimir and Veselov, Mark and Kadurin, Artur and Johansson,
Simon and Chen, Hongming and Nikolenko, Sergey and Aspuru-Guzik, Alan and Zhavoronkov, Alex},
journal={Frontiers in Pharmacology},
year={2020}
}
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