SMILES stringlengths 15 57 | split stringclasses 1
value | dataset stringclasses 1
value | __index_level_0__ int64 0 1.94M |
|---|---|---|---|
CCCS(=O)c1ccc2[nH]c(=NC(=O)OC)[nH]c2c1 | train | moses | 0 |
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 | train | moses | 1 |
CC1C2CCC(C2)C1CN(CCO)C(=O)c1ccc(Cl)cc1 | train | moses | 2 |
CC1Oc2ccc(Cl)cc2N(CC(O)CO)C1=O | train | moses | 4 |
CCOC(=O)c1cncn1C1CCCc2ccccc21 | train | moses | 5 |
COc1ccccc1OC(=O)c1ccccc1OC(C)=O | train | moses | 6 |
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O | train | moses | 7 |
Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CC=CCC1 | train | moses | 9 |
COc1cc2c(cc1O)N=CC1CCC(O)N1C2=O | train | moses | 10 |
COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC | train | moses | 11 |
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O | train | moses | 12 |
CC1CC(OC(=O)CN2CCCC2=O)CC(C)(C)C1 | train | moses | 13 |
COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | train | moses | 14 |
COC(=O)c1c[nH]c2cc(OC(C)C)c(OC(C)C)cc2c1=O | train | moses | 15 |
CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 | train | moses | 16 |
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC | train | moses | 17 |
COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1 | train | moses | 18 |
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 | train | moses | 19 |
CC1(C)C(=O)Nc2cc3nc(-c4ccncc4)[nH]c3cc21 | train | moses | 20 |
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | train | moses | 21 |
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | train | moses | 22 |
COc1ccc(-c2nnc(C)nc2-c2ccc(OC)cc2)cc1 | train | moses | 24 |
Cc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N(C)C | train | moses | 25 |
CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 | train | moses | 26 |
CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2O1 | train | moses | 27 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | train | moses | 32 |
NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O | train | moses | 33 |
Nc1nc2c(ncn2C2CC(CO)C2CO)c(=O)[nH]1 | train | moses | 34 |
CC12CCC3=C(CCc4cc(O)ccc43)C1CCC2=O | train | moses | 35 |
NC(=O)c1cc(Br)cc(Br)c1O | train | moses | 37 |
OCCN(CCO)c1nc(-c2ccccc2)c(-c2ccccc2)o1 | train | moses | 38 |
O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1 | train | moses | 40 |
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2 | train | moses | 41 |
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | train | moses | 44 |
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O | train | moses | 45 |
CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 | train | moses | 46 |
Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O | train | moses | 48 |
Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 | train | moses | 49 |
Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 | train | moses | 52 |
Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2 | train | moses | 53 |
COc1ccc(C2Cc3cccc(O)c3C(=O)O2)cc1O | train | moses | 55 |
Clc1ccccc1-c1nc(-c2ccncc2)no1 | train | moses | 56 |
C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | train | moses | 57 |
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1 | train | moses | 58 |
Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1 | train | moses | 59 |
CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O | train | moses | 60 |
Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1 | train | moses | 61 |
CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 | train | moses | 62 |
NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1 | train | moses | 63 |
Cc1ncc(Cn2c(C)c(CCO)sc2=O)c(N)n1 | train | moses | 64 |
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 |
NS(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1 | train | moses | 71 |
COC1C(O)C(CO)OC1n1cnc2c(N)ncnc21 | train | moses | 72 |
N#Cc1ccc(Nc2ncnc3c2CCC3O)cc1 | train | moses | 74 |
CN(C)c1ncnc2c1ncn2Cc1ccccc1 | train | moses | 75 |
O=C1c2cccnc2CN1Cc1c(F)cccc1F | train | moses | 76 |
COc1ccc(CN2Cc3ncccc3C2=O)cc1 | train | moses | 77 |
O=C1c2cccnc2CN1Cc1ccc(Cl)cc1 | train | moses | 78 |
O=C1c2cccnc2CN1Cc1ccccc1Cl | train | moses | 79 |
O=C1c2cccnc2CN1Cc1ccccc1C(F)(F)F | train | moses | 80 |
CCc1nc(C#N)c(N2CCc3ccccc3CC2)nc1C | train | moses | 81 |
COc1cccc(-c2csc(-c3cccnc3)n2)c1 | train | moses | 82 |
O=C(NC1CCc2ccccc2C1)c1ccncc1 | train | moses | 83 |
CC1(F)OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O | train | moses | 84 |
CSc1nc2ccccc2n1Cc1ccccn1 | train | moses | 85 |
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O | train | moses | 86 |
CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1 | train | moses | 87 |
Cn1c(=O)c2c(ncn2CC(=O)N2CCOCC2)n(C)c1=O | train | moses | 88 |
CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O | train | moses | 89 |
Nc1nc2c(ncn2C2OC(CO)C(O)C2F)c(=O)[nH]1 | train | moses | 90 |
COc1ccc(O)cc1Cc1cnc2nc(N)nc(N)c2c1C | train | moses | 91 |
CNC(=O)OCc1nc(SC)n(C)c1COC(=O)NC | train | moses | 92 |
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | train | moses | 93 |
O=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1Cl | train | moses | 94 |
CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21 | train | moses | 95 |
O=C1CCCN1S(=O)(=O)c1ccc(Cl)cc1 | train | moses | 96 |
Cc1[nH]cnc1Cc1nc(-c2ccccc2)cs1 | train | moses | 97 |
COc1ccc(-c2nc3n(c2-c2ccncc2)CCC3)cc1 | train | moses | 98 |
COc1cnc2c3c(nccc13)C(=O)c1ccccc1-2 | train | moses | 100 |
Cc1cccc(C)c1NC(=O)c1ccc(S(C)(=O)=O)cc1 | train | moses | 101 |
NC(=O)N1c2ccccc2CC(=O)c2ccccc21 | train | moses | 102 |
Cc1cc(=O)c(N)nn1-c1cccc(C(F)(F)F)c1 | train | moses | 104 |
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | train | moses | 105 |
Nc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 | train | moses | 106 |
CC1(C)Oc2cc(C#N)sc2C(N2CCCC2=O)C1O | train | moses | 107 |
Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3 | train | moses | 108 |
CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O | train | moses | 109 |
COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1 | train | moses | 110 |
O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12 | train | moses | 111 |
COc1ccc(C2CNC(=O)NC2)cc1OC1CC2CCC1C2 | train | moses | 112 |
CCCn1c(=O)c2[nH]c(C3CCC(=O)C3)nc2n(CCC)c1=O | train | moses | 113 |
O=C(NC1CCCCNC1=O)c1cccc(C(F)(F)F)c1 | train | moses | 114 |
C=C1C(CO)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21 | train | moses | 115 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br | train | moses | 118 |
COc1cc(CNc2ccc(C)cc2)cc(OC)c1OC | train | moses | 119 |
O=C(NCCc1cccc2ccccc12)C1CCC1 | train | moses | 120 |
O=c1c2ccccc2c(-c2cccnc2)nn1CCn1ccnc1 | train | moses | 121 |
Cc1nnc2n1-c1ccc(Cl)cc1C(c1cccc(O)c1)=NC2 | train | moses | 123 |
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