smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCc1cc(Br)cc2c(C(=O)Nc3ccccc3OC)cc(-c3ccc(OC)cc3)nc12 | 1,000 |
CC(C)(C)C(=O)Cn1cc(C(=O)NC(C#N)c2ccccc2F)nn1 | 1,001 |
Cc1ccccc1CCNC(=O)N1CCCC(C2(C)OCCO2)C1 | 1,002 |
CCNC(=O)NC(=O)C(C)Sc1ccc(OC)cc1 | 1,003 |
CC1CCN(c2nc(N3CCN(C)CC3)nc3c2CN(C(=O)Nc2ccc(C(C)C)cc2)CC3)CC1 | 1,004 |
CN(C(=O)NC1CCCCC1O)C(C)(C)C(=O)O | 1,005 |
Fc1ccc2c(NC3CC3)ncnc2c1 | 1,006 |
Cc1nn(C)c(C)c1CCC(=O)N1CCCC1c1c(C)noc1C | 1,007 |
CN(C)C1CCCN(C(=O)NC2CCN(C3CCCCC3O)CC2)C1 | 1,008 |
CC(=O)c1cc(OC(F)F)c(O)cc1C(F)(F)F | 1,009 |
O=C(NC1CCCCC1)c1ccc(Nc2ccc(F)cc2)cn1 | 1,010 |
COc1cc(NC2CCN(c3ccccc3F)C2)ncn1 | 1,011 |
COC(=O)N/N=C\c1ccc(Cl)s1 | 1,012 |
N#Cc1cccc(C(=O)N2CCC(Oc3ncccc3Br)CC2)c1 | 1,013 |
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1nc2ccccc2s1 | 1,014 |
Cc1cccc(C(C)NC(=O)N(C)Cc2cccc(C)n2)c1 | 1,015 |
Cc1nc(C(=O)N[C@@H]2C[C@@H](O)[C@@H](O)C2)c[nH]1 | 1,016 |
CS(=O)(=O)c1ncc(CN2CCCCCCC2)n1CC1CCCO1 | 1,017 |
CCN(CCCC(=O)O)C(=O)CC(CNC(=O)OCC1c2ccccc2-c2ccccc21)OC | 1,018 |
COc1ccc(NC(=O)c2cc(F)ccc2C)cc1-n1nnnc1C | 1,019 |
CCOc1ccc(C2C(C(=O)c3cccc(OC(C)C)c3)=C(O)C(=O)N2c2ccc(CC(=O)OC)cc2)cc1 | 1,020 |
CCc1nc(C(=O)N2CCNCC2c2cccc(F)c2)co1 | 1,021 |
COCCNC(=O)C1(C(=O)Nc2ccc(N(C)C)cc2)CC1 | 1,022 |
CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCn1ccc(C)n1)CC2 | 1,023 |
O=C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CCCC(O)CC2)CC1 | 1,024 |
CC1(C)CN(C(=O)c2csc(CN)n2)c2cccc(Cl)c21 | 1,025 |
CSCC[C@@H](CO)n1ccnc1-c1oc2ccccc2c1C | 1,026 |
COc1ccc(OC)c(C(C)NC(=O)CN2CCCC(n3ccnn3)CC2)c1 | 1,027 |
CCC(C)NC(=O)C1CCCN(C(N)=O)C1 | 1,028 |
CCNC(=O)CN1CCc2cc(N)ccc21 | 1,029 |
COCC(O)(c1ccccc1Cl)C1CC1 | 1,030 |
CC(CC(=O)O)n1nnnc1-c1sccc1Cl | 1,031 |
CN(C)C(=O)c1ccc(N)cc1NC(C)(C)CO | 1,032 |
Cc1ccc(C(=O)Nc2ncc(CN3CCCCC3C)s2)o1 | 1,033 |
CCc1nc2ccc(C)cn2c1C(=O)Nc1ccc(Br)cc1 | 1,034 |
CC1(C)CC(NC(=O)NCC2CCCOC2C(C)(C)C)CC(C)(C)N1 | 1,035 |
CCOc1ccccc1C1(N)CCC(O)CC1 | 1,036 |
CSc1ccc(-c2cccc(C(=O)NCC3CN(C)CCO3)c2)cc1 | 1,037 |
O=C(Nc1nc2c(s1)CCCCC2)c1ccc(NC(=O)c2ccccn2)cc1 | 1,038 |
COc1ccc(C(CNC(=O)c2ccncc2)C(C)C)cc1OC | 1,039 |
O=CC(O)c1sccc1C(=O)O | 1,040 |
COc1cc(NCCC(=O)NCCc2ccc(F)cc2)c(OC)cc1Cl | 1,041 |
O=C(NCc1ccc(Br)s1)c1c(F)cccc1F | 1,042 |
Cc1cc(C(=O)Nc2ccc(C#N)cc2)nc(Nc2ccc(F)c(F)c2F)n1 | 1,043 |
NCCCNCc1ccccc1OC(F)F | 1,044 |
Nc1ccccc1C(=O)NCCNC(=O)Nc1ccc([N+](=O)[O-])cc1 | 1,045 |
CC(C)(C)NC(=O)NCCOc1ccccc1Br | 1,046 |
CC(C(=O)O)N(C)C(=O)C1C2CC3CC(C2)CC1C3 | 1,047 |
Cc1cc(OCC(=O)Nc2cccc(F)c2)c(C)c(C)c1Br | 1,048 |
Cc1ncsc1CNC1CNC1 | 1,049 |
Cc1cccc(C)c1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O | 1,050 |
Cc1cccc(N2CCN(C(=O)CCc3cc4cc(C)ccc4[nH]c3=O)CC2)c1 | 1,051 |
Cc1nn(-c2cc(N3CCCCC3)ncn2)c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2 | 1,052 |
COc1ccc(OCCNc2nncc(N3CCN(C(C)=O)CC3)n2)cc1 | 1,053 |
CN(Cc1cc2ccccc2o1)C(=O)[C@@H]1C[C@@H]1C(=O)O | 1,054 |
COc1ccccc1C(=O)NCC1CCS(=O)(=O)C1 | 1,055 |
COCCn1c(C)c(C)c2cc(C(=O)N(C)CCC(=O)O)ccc21 | 1,056 |
Cc1nc(C2CCCN(C(=O)c3occc3Br)C2)n[nH]1 | 1,057 |
COc1cncc(C(=O)C2(C)CNC2)c1 | 1,058 |
CNc1ncc(Br)cc1C(=O)NCc1ccon1 | 1,059 |
CN1CCN(c2ccc(N3C(=O)C(Cl)=C(N4CCCCC4)C3=O)cc2)CC1 | 1,060 |
Cc1nc(CCNC(=O)Cc2c(C)[nH]c3c(F)cccc23)nc2c1CCC2 | 1,061 |
CN(CCNC(=O)N1CCCc2c(cnn2C)C1)C1CC1 | 1,062 |
O=C(N1CC(c2ncc(Br)cn2)C1)C1(CCF)CC1 | 1,063 |
CCN1CCOCC1CC(=O)N[C@@H]1C=C[C@H](CO)C1 | 1,064 |
CCN(Cc1ccccc1)C(=O)c1cnc(C)nc1 | 1,065 |
CC(CN)c1noc(-c2cc(C3CC3)n(C(C)(C)C)n2)n1 | 1,066 |
CCCNC(=O)c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 | 1,067 |
Cc1cc(=O)n(CC(=O)Nc2ccc(F)cc2F)c(-n2nc(C)cc2C)n1 | 1,068 |
CC1=C(C)CN(S(=O)(=O)c2cnn(C)c2C)CC1 | 1,069 |
CCCCc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)C2c2cccc(OC(C)C)c2)cc1 | 1,070 |
Nc1ccc(NC(=O)c2cccs2)cc1Cl | 1,071 |
COC(=O)c1cc(OCC(=O)Nc2cc(Cl)ccc2C)c2cc(OC)ccc2n1 | 1,072 |
CN(CCCc1ccc(N)cc1)C1CC1 | 1,073 |
Oc1nc2ccccc2cc1CN[C@H]1CCO[C@@H]1c1cccnc1 | 1,074 |
Cc1ccc(NCc2ccc(C#N)cc2C)cc1 | 1,075 |
COc1ccc(C)cc1Nc1cc(C(=O)Nc2ccc(F)c(F)c2)ccn1 | 1,076 |
CCCOc1ccccc1N1C(=O)C(O)=C(c2ccc(Cl)cc2)C1=O | 1,077 |
Cc1ccc(CC(=O)N2C[C@@H](O)[C@@H](O)CO2)c(Br)c1 | 1,078 |
CC1(CNc2nc(Cl)cs2)CCNCC1 | 1,079 |
Clc1cccc(-c2cc(C3CC3)nc(Cl)n2)c1 | 1,080 |
CN1CCCC(CNC2CCC(C(N)=O)CC2)C1 | 1,081 |
O=[N+]([O-])c1cccc(OCC2CNC2)c1 | 1,082 |
CC(C)C1CN(C(C)C(C)N)C1 | 1,083 |
CNC(c1cccc(Br)c1)c1ccc(C)cc1C | 1,084 |
CCn1ncc(C(=O)N2C[C@H](O)C[C@H]2COC)c1C | 1,085 |
O=C(Nc1ccc(C(F)(F)F)cc1)c1cnc(Nc2ccc(F)cc2F)cn1 | 1,086 |
CC(C)c1noc(-c2ccnc(-n3cnc(C(=O)NCc4ccc(F)c(Cl)c4)c3)c2)n1 | 1,087 |
CCOc1ccc(I)c(C(F)(F)F)c1OC | 1,088 |
Cc1nc(COc2ccc(C(=O)N3CCCCC3C)cc2)no1 | 1,089 |
Cn1cccc1C(=O)N1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21 | 1,090 |
CC(=O)c1cccc(NC(=O)c2nc(C(=O)NC3CC3)n3c2CCCC3)c1 | 1,091 |
CC(CO)NCc1cnn(CC2CCC2)c1 | 1,092 |
Cc1cccc(NC(=O)N2CCN(c3nsc4ccccc34)CC2)c1C | 1,093 |
CC[C@@H](C(=O)Nc1cc(Cl)cc(Br)c1O)N(C)C | 1,094 |
CCC(C)NC(=O)Cn1cnc2sc(-c3nc(-c4ccncc4)no3)c(C)c2c1=O | 1,095 |
N#Cc1ncc(-c2ccccc2C(F)(F)F)cc1-c1ccccc1C(F)(F)F | 1,096 |
CSc1ccc(I)c(I)c1I | 1,097 |
Cc1ccc(CNCc2cnc[nH]2)s1 | 1,098 |
Cc1ccc(C(=O)Nc2cccc(CNC3CCC(C(=O)O)CC3)c2)cc1 | 1,099 |
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