smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCOc1c(Cl)cc(C2=C(O)C(=O)N(c3cccc(C)c3)C2c2ccc(OC)cc2OC)cc1Cl | 10,000 |
Cc1cccc(C)c1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2c1N | 10,001 |
CCC(C)NC(=O)CN1CCN(C(=O)C(N)COC)CC1 | 10,002 |
O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2 | 10,003 |
O=C([C@@H]1OC[C@@H]2CCC[C@@H]21)N1CCOC(Cn2cc(CO)nn2)C1 | 10,004 |
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(c2nccs2)CC1 | 10,005 |
CC(CCn1cncn1)NC(=O)C1(Cc2ccccc2)CCC1 | 10,006 |
CCc1cc(CCl)cc(N(C)C(C)C)n1 | 10,007 |
Cc1ccnc2nc(C(=O)N3CCC[C@@H]3C(=O)O)nn12 | 10,008 |
CC(=O)N(CCC(=O)Nc1c(C)cc(C)cc1C)c1ccc(C)cc1C | 10,009 |
Cc1cc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC(C)(C)CC4=O)ccc1Cl | 10,010 |
Cc1ccc(Br)c(C(=O)Nc2cc(C)no2)c1 | 10,011 |
CCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1-c1cccc(C)c1C | 10,012 |
Cc1cc(C(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c(C)n1-c1ccc(Cl)cc1 | 10,013 |
CCN(Cc1noc(C2CCC2)n1)C(=O)c1cnc2ccccc2c1 | 10,014 |
Cc1nccc(CNC(=O)N2CCCC2c2noc(C(C)C)n2)n1 | 10,015 |
O=C(O)Cc1cc(Br)c(S)cc1Cl | 10,016 |
COCCN(c1cnc(N)cn1)C1CC1 | 10,017 |
CC1Oc2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2N(Cc2ccccc2F)C1=O | 10,018 |
Cc1ccc(Br)cc1C(Cl)Cc1ccc(Cl)cc1 | 10,019 |
CC(C)CCN1CCN(c2nc3c(c(O)nc(=O)n3C)n2Cc2ccccc2)CC1 | 10,020 |
O=Cc1cc(I)nc(C(F)F)c1C(F)(F)F | 10,021 |
Cc1ccc(C(=O)Nc2ccncc2N2CCOCC2)c(F)c1 | 10,022 |
CC(C)CNC(C)(CO)c1cc(F)ccc1F | 10,023 |
NCCOc1cccc(CC(=O)N2CCC(N3CCCCC3)C2)c1 | 10,024 |
Cc1cc(C)nc(Nc2ncc(O)n2-c2ccc(Cl)cc2)n1 | 10,025 |
COc1ccc(C(=O)NC2CCCN(C(=O)Nc3cccc(C)c3)C2)cc1 | 10,026 |
Cc1ccc(CS(=O)(=O)NC(CC(C)C)C(=O)O)c(F)c1 | 10,027 |
CC1(c2noc(-c3ccnc(N4CCCCC4)n3)n2)CCCCO1 | 10,028 |
O=C(c1cccs1)N1Cc2[nH]c3ccccc3c2CC1CO | 10,029 |
CC(=O)NCc1ccc(-c2csc(NC(=O)c3sc4nc(C(C)(C)C)nc(C)c4c3C)n2)cc1 | 10,030 |
CC(=O)NNC(=O)Cc1ccccc1 | 10,031 |
CCOC(=O)N1CCN(C(=O)CC(c2ccc(F)cc2)C(C)C)CC1 | 10,032 |
O=C1CC(c2ccco2)CC2=C1C(c1ccc(Cl)cc1)N(C(=O)c1ccccc1)c1ccccc1N2 | 10,033 |
COc1ccc(NC(=O)CSCc2c(Cl)cccc2Cl)cc1 | 10,034 |
Cc1ccccc1C(=O)NCC(=O)Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | 10,035 |
CCCCn1/c(=N\C(=O)c2ccc(C)c(C)c2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 | 10,036 |
O=C(Nc1ccc2ccccc2c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1Br | 10,037 |
CC1CCCN(C(=O)C=CCN)C1 | 10,038 |
CC(C)NCc1nc(-c2ccncc2)no1 | 10,039 |
Cc1nn(C)c2nc(C3CC3)cc(C(=O)N(C)C3CC(O)C3)c12 | 10,040 |
CN(C(=O)C1CNC1)c1cccc(C#N)c1 | 10,041 |
CC(C)[C@H](N)CP(c1ccccc1)c1ccccc1 | 10,042 |
Cn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nnc1-c1cccs1 | 10,043 |
CCOc1ncccc1NCc1cccc(O)c1 | 10,044 |
COc1ccc(CNC(=S)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC | 10,045 |
Cc1cc(C(=O)Nc2nc3ccc(F)cc3s2)c(C)s1 | 10,046 |
O=C(COc1ccccc1)OCc1cc(-c2ccccc2)on1 | 10,047 |
Fc1cc(NCc2cnn(C3CC3(F)F)c2)ccc1Cl | 10,048 |
COc1ccc(C(=O)Nc2nccnc2C(=O)NC2CCN(Cc3ccsc3)CC2)cc1 | 10,049 |
Cc1ccccc1CNC(=O)c1nc[nH]c1C(=O)NCC(C)(C)C | 10,050 |
O=C(Nc1ccc2c(c1)OCO2)c1ccc(-n2ccnc2-c2cccnc2)o1 | 10,051 |
CC(NC(=O)Nc1cccc(C(=O)N(C)C)n1)c1cccc(Br)c1 | 10,052 |
CCNC(c1cc(C)ccc1OC)C(OC)OC | 10,053 |
CC1CN(c2ccnc(NN)n2)C1C | 10,054 |
Cc1nscc1NCc1cc2n(n1)CCCO2 | 10,055 |
CC(C)C(C)N[C@H](C)c1ccc(Cl)cc1 | 10,056 |
CCc1nnc2ccc(NC[C@@H]3CC(=O)N(C)[C@H]3c3cccnc3)nn12 | 10,057 |
COc1ncnc2c1nc(S)n2CC(F)F | 10,058 |
Cc1cc2nc(CC(F)(F)F)nn2c(O)c1C(C)C | 10,059 |
Cc1cc(CCNS(=O)(=O)c2ccccc2Cl)c(C)n1C1CC1 | 10,060 |
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 | 10,061 |
Cc1ccc(C(C)C)c(OCC(=O)NCc2cc3n(n2)CCCC3)c1 | 10,062 |
CC(=CC1CCCCC1)CNCC(C)C | 10,063 |
COCC(=O)N[C@H](C(=O)NCCCN)C(C)C | 10,064 |
O=C(c1cnn(Cc2ccccc2)c1)N1CCCCCC1CO | 10,065 |
CCCCC(=O)Nc1ccnc(C)c1 | 10,066 |
CSc1nn(CC(Cl)=CCl)c(=O)[nH]1 | 10,067 |
Cc1cc(C(=O)NCCn2ccnc2)cc(Cl)n1 | 10,068 |
COC(=O)c1cccc(NC(=O)Cn2c(C)cc(-c3nnc(C4CCC4)o3)c2C)c1 | 10,069 |
CC(C)c1ccc(NC(=O)c2nnc[nH]2)cc1 | 10,070 |
CC(=O)N1CCC(CNC(=O)NC2CCCOC2CC(C)C)CC1 | 10,071 |
O=c1[nH]cccc1-c1nc2c(c(=O)[nH]1)Cc1ccccc1OC2 | 10,072 |
CCOc1ccc2c(c1)C(NCc1cc[nH]c1)CCO2 | 10,073 |
CCC(C)(C)OC(C)C(=O)c1ccc(C)c(C)c1 | 10,074 |
CC(OCC1(CBr)CCC1)c1ccccc1 | 10,075 |
CCOC(=O)N1CCN(C(=O)CN(CC(N)=O)CC(C)C)CC1 | 10,076 |
COc1ccccc1/C=C/C=N/NC(=O)c1n[nH]c2c1CCC2 | 10,077 |
C/C(=N\NC(=O)c1ccccn1)c1ccc(C(=O)O)s1 | 10,078 |
Cc1ccc(NC(=O)c2nc(C(=O)N3CCN(C)CC3)n3c2CCCC3)cc1C | 10,079 |
CC(C)(NC(=O)CCc1cccnc1)c1nnc[nH]1 | 10,080 |
COc1cccc2c1OC1(C)CC2C(S(=O)(=O)c2ccc(Br)cc2)C(=O)N1 | 10,081 |
CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C(=O)O)[C@H](C)OCc1ccccc1 | 10,082 |
CC(C)(C)CC(C)(C)c1cc(N)c(O)c(Cl)c1 | 10,083 |
C=CCSc1nc(Oc2ccc(C)cc2)c2sccc2n1 | 10,084 |
Cc1nc(-c2ccc(OC3CCN(C(=O)NCc4ccc(F)cc4)C3)cc2)no1 | 10,085 |
Cc1cccc(-c2noc(CN(C)C(=O)Nc3ccccc3)n2)c1 | 10,086 |
O=C(O)C1CCC(NCc2cn(-c3ccccc3)nc2-c2cccs2)CC1 | 10,087 |
Cc1ncncc1C(C)NCc1cnc2n1CCCC2 | 10,088 |
CC1CC(NC2CCCN(Cc3ccccc3)C2=O)c2nccn21 | 10,089 |
COc1ccccc1-n1ncc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c1C | 10,090 |
CCCCN1CC(c2nc3ccccc3n2CC2CCCCC2)CC1=O | 10,091 |
CC(C)c1ccc(S(=O)(=O)N2CCC(CCc3nc(C4CCOCC4)no3)CC2)cc1 | 10,092 |
O=C1S/C(=C/c2ccc(Cl)s2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 | 10,093 |
CN1CCN(C[C@H]2C[C@@H](C(=O)NC3CC3)CN(Cc3ccc4ccccc4c3)C2)CC1 | 10,094 |
O=[N+]([O-])c1cc(CBr)cnc1Cl | 10,095 |
CCCCS(=O)(=O)NC1CCCN(C(=O)c2ccnc(Cl)c2)C1 | 10,096 |
Cc1c(Cl)cccc1NC(=O)NCc1cccnc1 | 10,097 |
CCNC(=O)CNC(=O)C(=O)O | 10,098 |
COc1ccc(S(=O)(=O)C2CCN(C(=O)c3ccc(C)cc3C)CC2)cc1 | 10,099 |
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