smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)NCCCCN)c2c1 | 2,000 |
CCOCCn1nnnc1N1CCC2(C1)OCc1ccccc12 | 2,001 |
NC(=S)c1ccncc1NC1CCCS(=O)(=O)C1 | 2,002 |
CC(=O)Nc1ccc(NC(=O)OCCCc2ccc(Br)cc2)cc1 | 2,003 |
Cc1nc(CNC(=O)c2cc3sc(N(C)C)nc3s2)[nH]c1C | 2,004 |
CCC1CN(C(CC)C(=O)N2CCCC2c2nncn2C)CCO1 | 2,005 |
NC(C(=O)N1CCOC(c2cccc(F)c2)C1)c1cccc(Cl)c1 | 2,006 |
Cc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(F)cc2)cc1 | 2,007 |
Cc1conc1CNC1CCCN(c2ccccc2F)C1 | 2,008 |
CC(NC(=O)N1CCSCC1C)C1=CCN(C)CC1 | 2,009 |
CC(CN(C)CCOc1cccc(Br)c1)C(=N)N | 2,010 |
Cc1c(N)cc(CN)nc1C(F)F | 2,011 |
CC(NC(=O)c1ccccc1-n1ccnn1)C(O)Cc1ccccc1 | 2,012 |
O=C(O)c1cc(Cl)ccc1-c1ccncc1 | 2,013 |
CCc1nn(C)c(Cl)c1CN1CCCCC1c1cc(C)on1 | 2,014 |
CCNCC(C)S(=O)(=O)N1CCc2sccc2C1 | 2,015 |
NNC(=O)C12CCC(=O)N1CCS2 | 2,016 |
CCC(C)NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2OC)cc1 | 2,017 |
O=C1CC(NC(=O)C2COc3ccc(Br)cc32)C(=O)N1 | 2,018 |
COc1cccnc1C(=O)N1CCC[C@@H]1c1n[nH]c(C)n1 | 2,019 |
COC(=O)c1nc(OC(F)(F)F)cc(CBr)c1O | 2,020 |
CC1OC(C)C(NS(=O)(=O)Cl)C1C | 2,021 |
COc1ccccc1Nc1nc(N)nc(COC(=O)Cc2cc(Cl)c3c(c2)OCCO3)n1 | 2,022 |
O=C(NCCc1cccs1)c1ccc(C2Nc3ccccc3S(=O)(=O)N2)cc1 | 2,023 |
CC1CC(O)CN1C1CCCCCC1 | 2,024 |
CCCCN(C)c1ccc(N)cn1 | 2,025 |
CCCNCC1CCN(CC(=O)N(C)CC)CC1 | 2,026 |
Cc1cc(C)c(NC(=O)CNC(=O)CN2C(C)CC3CCCCC32)c(C)c1 | 2,027 |
CCC(C)(CO)Nc1ccccc1C | 2,028 |
CN(C)CCN(C)S(=O)(=O)c1[nH]ncc1CO | 2,029 |
Cc1n[nH]c(C2CN(C(=O)CCC3CCCCO3)CCO2)n1 | 2,030 |
O=C(O)CC1(CSCC(=O)N2CCOCC2)CC1 | 2,031 |
Cc1cccc(C)c1Cn1nc(C)c(I)c1N | 2,032 |
Cc1ccc(C(=O)N(C)C2CS(=O)(=O)C2)n1C | 2,033 |
CC(CC(=O)Nc1ccccc1OCC1CC1)C1CCCNC1 | 2,034 |
CCOCCC(Br)Cc1ccc(F)cc1 | 2,035 |
CCS(=O)(=O)N(C)C1CCN(C(=O)c2cc(Br)cs2)CC1 | 2,036 |
CCCn1ncc(CN2CC[C@H]3OCc4cnnn4[C@H]3C2)c1C | 2,037 |
Oc1cc(I)c(O)cc1F | 2,038 |
Cc1ccc(CN2CCC(NC3CCc4ccccc4C3)C2=O)cc1 | 2,039 |
CC(C)(CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1)c1ccc(F)cc1 | 2,040 |
COc1ccc(CCNc2nc3ccccc3c(=O)[nH]2)cc1OC | 2,041 |
CC1CN(S(=O)(=O)CC2(CC#N)CC2)C(c2ccccc2)CO1 | 2,042 |
Cc1cc(F)ccc1NCC(=O)Nc1ccc(C#N)cc1 | 2,043 |
CCc1noc(-c2ccco2)n1 | 2,044 |
CCCn1cc(Oc2cccc(Cl)c2CCl)cn1 | 2,045 |
O=C(NC1CCOC2(CCCCC2)C1)c1ccccc1-c1ccncc1 | 2,046 |
O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(=O)[nH]n1 | 2,047 |
COC1CCN(C(=O)Nc2sc(C)nc2CC(C)C)CC1(C)C | 2,048 |
COCC(Cl)CNC(=O)c1ccccc1[N+](=O)[O-] | 2,049 |
Cc1nc(N2CCN(S(=O)(=O)c3ccccn3)CC2)sc1C | 2,050 |
Clc1cccc(-c2nnc(Cc3nc(-c4ccc5c(c4)OCO5)no3)o2)c1 | 2,051 |
CC(=O)N(CCNC(=O)OC(C)(C)C)c1cc(Cl)cc(Cl)c1 | 2,052 |
Cc1csc(NC(=O)CN2C[C@H]3CCC[C@@]3(c3nc(-c4cccnc4)no3)C2)n1 | 2,053 |
O=C(NCC1CCCC1C(=O)N1CCC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | 2,054 |
CN1CCc2nc(NC(=O)NCCc3ccc(Br)cc3)sc2C1 | 2,055 |
Cc1cc(CN(CCO)C(C)C)oc1C(=O)NN | 2,056 |
CS(=O)(=O)OCC1CC1C(F)(F)F | 2,057 |
COC(=O)C(NC(C)CSC)c1cccc(C#N)c1 | 2,058 |
COC(=O)C(CSc1ccc(Br)cc1)NC1CC1 | 2,059 |
COC1(c2ccc(C(=O)NC3CC4C(C3)C4(F)F)cc2)COC1 | 2,060 |
N#C/C(C(=O)CCl)=C1\Nc2ccccc2S1 | 2,061 |
O=C(N1CCCC1)N1CCS(=O)CC1 | 2,062 |
Cc1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)c(C)n1C | 2,063 |
CCN(CC)CCCNC(=O)CCS | 2,064 |
Cc1ccccc1NC(=O)Cc1coc2ccc(C(C)C)cc12 | 2,065 |
Cc1csc(C(C)C(=O)N2CCC(c3cc(O)[nH]n3)C2)n1 | 2,066 |
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(-n2cnc3ccccc32)cc1 | 2,067 |
COc1ccc(N2CCn3c2nn(Cc2cccc(C(F)(F)F)c2)c(=O)c3=O)cc1 | 2,068 |
O=C(CSc1ccc(Cl)cc1)OCC(=O)N1CCNC1=O | 2,069 |
Cc1cc(NC(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)cs1 | 2,070 |
Clc1cc(CNc2ncnc3nc[nH]c23)cc2c1OCCO2 | 2,071 |
COC(=O)c1ccccc1N(C)C(=O)CN(C)Cc1ccc2ccccc2c1 | 2,072 |
O=C(c1ccccc1CN1CCCC1)N1CCCC2(CC1)CN(c1ccc(F)cc1)C(=O)CO2 | 2,073 |
O=C(c1cc2c(cn1)OCCC2)N1C2CCC1c1cncnc1C2 | 2,074 |
CCCn1cc(NCc2ccccc2)cn1 | 2,075 |
CCOc1ccc(/C=N\NC(=O)c2cccn(Cc3ccccc3)c2=O)cc1Cl | 2,076 |
CC(c1ccccc1)N1CCC(C)(CN)C1 | 2,077 |
CC(NOCC(F)(F)F)c1ccc(F)cc1O | 2,078 |
CCOCC1CN(C(=O)C2CCC3CC(C)CN3C2)CCO1 | 2,079 |
Cc1cc(Nc2cc(C)nc(C3CCN(C(=O)c4n[nH]c(=O)c5ccccc45)C3)n2)[nH]n1 | 2,080 |
O=C(NC1CCN(C2CC2)C1)N1CC2(CCCC2)C1 | 2,081 |
COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)s1 | 2,082 |
Oc1ccc(/C=N\n2c(Cc3ccccc3)nnc2SCc2ccccc2Cl)cc1O | 2,083 |
CCCCOc1cc(Br)ccc1C(C)NC | 2,084 |
CCNCc1ccc(CS(=O)(=O)CC)o1 | 2,085 |
Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccc(Cl)cc1Cl | 2,086 |
Cc1cccc(S(=O)(=O)N2CCCCC2c2cc[nH]n2)c1 | 2,087 |
CCC(CN(C)C(N)=O)Oc1ccc(Cl)c(Cl)c1 | 2,088 |
COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1Cl | 2,089 |
O=C(CCc1ccc2c(c1)OCO2)NCCCc1nc(-c2ccccc2)no1 | 2,090 |
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1C(=O)N(C)Cc1cccnc1 | 2,091 |
COc1ccc(NC(=O)c2ccc3oc(C)nc3c2)cc1 | 2,092 |
CN(CC1CCCCC1)C(=O)NC1CCOC(c2nccn2C)C1 | 2,093 |
CC(CS)COCCOc1ccccc1 | 2,094 |
Cc1noc(CNC(=O)[C@H](C)O)n1 | 2,095 |
COc1ccc(NC(=O)c2ccccc2CSc2nnc(Cc3ccccc3)n2-c2ccc(OC)cc2)cc1 | 2,096 |
CC1(C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])c3cccnc23)CCO1 | 2,097 |
Cc1c(C(=O)N2CCc3[nH]cnc3C2c2ccccc2)nnn1CC1CCCC1 | 2,098 |
C=C(C)C(=O)Nc1ccc(NC(=O)C(F)(F)F)cc1 | 2,099 |
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