smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CSc1cccc(NC(=O)NCCC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 | 5,000 |
CC(C)(C)C(=O)Nc1ccc2c(c1)OCCO2 | 5,001 |
NCC(CC1CCOCC1)c1ccccc1Br | 5,002 |
O=C(NC1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1)C1CCC1 | 5,003 |
COCC(=O)CC(=O)c1ccc(Br)cn1 | 5,004 |
O=C(Nc1cc(Cl)ccc1Cl)C1CNC1 | 5,005 |
CC(NC(=O)OC(C)(C)C)C1CCCN(c2ccccn2)C1 | 5,006 |
N#Cc1ccncc1N1CCCC(CO)(c2ccccc2)C1 | 5,007 |
CC(C)CC(=O)N1CCC(c2nnc3n2CCN(CC2CCCCC2)C3)CC1 | 5,008 |
COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(Cc1cccc3ncccc13)CC2 | 5,009 |
COc1cc(C=CC(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)OCCCO3)c1OC | 5,010 |
Cc1nn(C)cc1CNC(=O)C(C)(C)N | 5,011 |
CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCCC2)cc1 | 5,012 |
CCCCc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3C)c2=O)cc1 | 5,013 |
CC(NC(=O)c1cccs1)C(=O)N1CCC(Cc2nccs2)CC1 | 5,014 |
CCOCCn1c(C(C)Oc2ccc3ccccc3c2)nnc1N(C)CCN1CCOCC1 | 5,015 |
Cn1c(CCCNC(=O)C2CCN3CCOCC23)nc2ccccc21 | 5,016 |
O=C(NCC1(C(=O)O)CCOCC1)c1ccc(Cn2cccn2)cc1 | 5,017 |
Cc1cn2nc(N3CCC(NC(=O)C4CC4)CC3)sc2n1 | 5,018 |
CC(Nc1c(F)cc(F)cc1Cl)C1CCCC1 | 5,019 |
CC(C)n1cnc(S(=O)(=O)NCc2ccc(-c3cnn(C)c3)nc2)c1 | 5,020 |
Fc1ccccc1CC(Cl)c1cccc(Br)c1Cl | 5,021 |
Cc1cc(Br)cc(B(O)O)c1C#N | 5,022 |
C[C@@H]1CNC[C@H]1CNC(=O)OC(C)(C)C | 5,023 |
COC1CC(C(=O)[O-])N(C)C1 | 5,024 |
CCOCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(F)cc3)C2c2ccc(OC)c(O)c2)cc1 | 5,025 |
COc1ccc(CCNC(=O)CCC(=O)Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)cc1OC | 5,026 |
CCOCSc1nnc(CN)n1C | 5,027 |
O=C(c1cn(CC(F)(F)F)cn1)N1CCC1c1ccccc1 | 5,028 |
CC(Nc1cc(Cl)c2cccnc2n1)C1CCOCC1 | 5,029 |
CCc1nnc2n1CC(CNCc1coc(-c3cccs3)n1)CC2 | 5,030 |
O=C(NC1CCc2ncccc2C1)c1ccc(C(F)(F)F)[nH]1 | 5,031 |
CCC(CC)(CO)C1(O)CCOC1 | 5,032 |
COc1ccc(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1S(=O)(=O)N1CCOCC1 | 5,033 |
COCCCNc1cncc(C(=O)N(C)CCc2ccncc2)c1 | 5,034 |
CCCCNC(=O)c1noc2c1CCc1cc(OC)ccc1-2 | 5,035 |
O=C(NCc1cncc(N2CCCC2=O)c1)c1ccc(OC(F)(F)F)cc1 | 5,036 |
O=C(C1=C(O)C(=O)N(c2cccc3ccccc23)C1c1cccnc1)c1ccccc1 | 5,037 |
Cn1ncc(C#N)c1N[C@@H]1C[C@H]1c1cccc(Cl)c1 | 5,038 |
O=C(COC(=O)COc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 | 5,039 |
COCc1ccc(NC(=O)c2ccc3[nH]c(=O)n(CCN(C)C)c3c2)cc1 | 5,040 |
CC(=O)N1CCN(C(=O)c2noc3c2CCCCC3)C(C)(C)C1 | 5,041 |
C=C(C)COc1cccc(C(=O)NCc2nc(-c3ccccc3)no2)c1 | 5,042 |
CCN(CC)c1ncc2c(O)nc(C3CCCN(C(=O)c4cn5cccnc5n4)C3)cc2n1 | 5,043 |
CC(C)C1Oc2ccc([N+](=O)[O-])cc2N(CC(=O)Nc2cc(Cl)cc(Cl)c2)C1=O | 5,044 |
CCOc1c(CC(=O)O)ccc(C#N)c1C=O | 5,045 |
CCn1cc(C(C)Nc2cc(Cl)ccc2F)cn1 | 5,046 |
Clc1ccc(-c2cn(CCOc3ccccc3)nn2)cn1 | 5,047 |
CCc1cc(CO)cc(N(C)C(C)COC)n1 | 5,048 |
Cc1cn2c(n1)CCC(C(=O)NC1CCCC13CC3)C2 | 5,049 |
C[C@H](NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1 | 5,050 |
Cn1ccc(CC(=O)NCC2CCCCN(Cc3ccccc3)C2)n1 | 5,051 |
CCOc1c(OC)cccc1C1=C(O)C(=O)N(c2ccccc2OC)C1c1coc2ccc(F)cc2c1=O | 5,052 |
COc1ccccc1CN1CCCn2cccc2C1c1ccc(F)cc1F | 5,053 |
COc1ccc(C2C(C(=O)N3CCC(C)(N)CC3)CCC(=O)N2C)cc1 | 5,054 |
COCCn1c(=O)c2sccc2n(CC(=O)NC2CCCC2)c1=O | 5,055 |
Cc1cccn2c(=O)cc(CN3CCCC(N4CCCC4=O)CC3)nc12 | 5,056 |
Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCNC[C@H]2O)cc1 | 5,057 |
CCS(=O)(=O)N(C)C1CCN(C(=O)c2snnc2C2CC2)CC1 | 5,058 |
CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 | 5,059 |
COc1ccc(CNCC(=O)Nc2cccc(Cl)c2Cl)cc1 | 5,060 |
CCCC(CC)NC(=O)C1(CCC)CCCNC1 | 5,061 |
CCC(CC)Nc1ccc(SC2CCCC2)cc1 | 5,062 |
CN1C(=CC=NNc2ncc(C(F)(F)F)cc2Cl)C(C)(C)c2ccccc21 | 5,063 |
CCOc1cc(C2C(c3ccc(OC)cc3OC)=C(O)C(=O)N2c2ccccc2)ccc1OC(C)C | 5,064 |
CC(=O)c1cc(OC(F)(F)F)c(OC(F)F)cc1[N+](=O)[O-] | 5,065 |
COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)CCCC(=O)O)c2)c(OC)c1 | 5,066 |
CC(=O)N(c1nc(CN2CCCc3ccccc32)cs1)C1CC1 | 5,067 |
C#CCNC(=O)COC(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1 | 5,068 |
CC(=O)c1cc2cccc(C)c2nc1Cl | 5,069 |
O=C(Cc1ccc(Cl)cc1)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O | 5,070 |
Cc1nc(NC(=O)C(C)Sc2nnc(-c3ccccc3F)n2C(C)C)sc1C | 5,071 |
O=C(Cl)c1c(C(F)(F)F)ncc(OC(F)(F)F)c1[N+](=O)[O-] | 5,072 |
NC(CC1CCCCCC1)C(F)(F)F | 5,073 |
CCNCCOc1ccc([N+](=O)[O-])cn1 | 5,074 |
Cc1ccc(C)c(Nc2nccc(C)c2N)c1 | 5,075 |
Cc1cnc(C(C)NC(=O)c2coc3c2C(=O)CCC3)s1 | 5,076 |
CC(OCC(F)(F)F)C(=O)Nc1cccc(C(=O)N(C)C)c1 | 5,077 |
C#CC(CSc1ccc(C)cc1)NCCC | 5,078 |
CCCN(CC)c1nc2c(cc1CN)CCCC2 | 5,079 |
Cc1ccccc1CNc1ccc(C(=O)Nc2cc(Cl)ccc2C)nc1 | 5,080 |
O=C(CCc1nnc(C(=O)Nc2ccccc2)s1)NCc1ccc2c(c1)OCO2 | 5,081 |
Cc1occc1C(=O)N1CCc2cc(N)ccc21 | 5,082 |
CCCOc1ccccc1/C=C(/C#N)C(=O)NCc1ccc2c(c1)OCO2 | 5,083 |
CC1C(O)CCCN1CC1=CCCC1 | 5,084 |
Cc1n[nH]c(C)c1CNC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1 | 5,085 |
O=C(O)CSCC(=O)Nc1c(F)cc(Br)cc1F | 5,086 |
Cc1nn(C)c(NC(C)CN(C)C)c1C(N)=S | 5,087 |
Cn1cc([C@@H]2C[C@H]2NC(=O)C(C)(C)c2cccc(O)c2)cn1 | 5,088 |
C=CCn1c(SCc2csc(C)n2)nc2scc(-c3ccc(C)c(C)c3)c2c1=O | 5,089 |
CC(C)c1cnccc1B(O)O | 5,090 |
Cc1noc(C2CCC(NC3CCN(C(C)(C)C)C3)CC2)n1 | 5,091 |
COc1cc(OC)cc(C(=O)NCCc2ccc(OC)cc2Cl)c1 | 5,092 |
CC(C)CN(CCC(=O)Nc1ccc(C(C)C)cc1)S(C)(=O)=O | 5,093 |
Cc1ccc(CNC2CCCc3scnc32)c(=O)n1C | 5,094 |
CCN(CC)C(=O)N1CCCCCC1C(=O)O | 5,095 |
O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(Cl)c2ccccc2n1 | 5,096 |
Cc1ccn(CC(C)C#N)c(=O)n1 | 5,097 |
Cc1cccn(CCCN2C(=O)c3ccccc3C2=O)c1=O | 5,098 |
CCOCC(O)CN1CCN(C(=O)c2cnc3n[nH]c(C)c3c2)CC1 | 5,099 |
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