smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CC(=O)Nc1cccc(C(=O)Nc2ncc[nH]2)c1 | 12,000 |
Cc1ccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)cc1 | 12,001 |
CC(C)c1cc(C(=O)N2CCCCC2c2cc(O)n3ccnc3n2)on1 | 12,002 |
COc1ccccc1C1(C(=O)NCc2ccc(-c3ccoc3)cc2)CC1 | 12,003 |
Cc1ccccc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 | 12,004 |
Cc1nn(-c2ccccc2Cl)c(Cl)c1CNCc1ccccc1F | 12,005 |
C[C@@H](N)C(=O)Nc1nc2c(s1)CCCCC2 | 12,006 |
NCCc1ccc(Oc2cc(F)ccc2Br)nc1 | 12,007 |
CCOc1cc(C=O)ccc1OCCCCN1CCCCC1 | 12,008 |
O=C(COc1nsnc1N1CCOCC1)Nc1ccc2c(c1)COC2 | 12,009 |
CCCC1CCC(C(O)C(C)C)CC1 | 12,010 |
CN(C)CCCNC(=O)c1cnc(N2CCN(c3ncccn3)CC2)nc1 | 12,011 |
CC(C(=O)Nc1ccc(Cl)cc1F)=C1CNC1 | 12,012 |
Cc1nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2[nH]1 | 12,013 |
Cc1nc2sccn2c(=O)c1CCN1CCS(=O)(=O)C2CCCCC21 | 12,014 |
COC(=O)c1ccc(C=NNC(=O)COc2ccc(OC)cc2)cc1 | 12,015 |
CC(NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O)c1ccccc1 | 12,016 |
COCCc1noc(CN(C)C(=O)C(c2ccccc2)C2CCCC2)n1 | 12,017 |
Cc1cc(F)cc2c(N3CCN4C(=O)C(=O)NCC4C3)c(C#N)cnc12 | 12,018 |
CCCC(=O)NCCN1CCc2ccccc21 | 12,019 |
O=C(CC1CCCN1)NCc1ccccc1S(=O)(=O)N1CCCCC1 | 12,020 |
Cc1cc(I)ccc1NC(=O)C1CC1C(=O)O | 12,021 |
NCCOc1nc2ccccc2s1 | 12,022 |
CCn1nc(C)c(CN2CCc3cc(C(=O)O)ccc3C2)c1C | 12,023 |
COc1csc(C(O)c2cc(C)c(F)cc2F)c1 | 12,024 |
CN(C)CCNC(=O)c1cnc(NCCc2ccccc2)cn1 | 12,025 |
CN1C[C@@H]2CC[C@H](C1)N(Cc1c(-c3ccccc3)nc3ncccn13)C2 | 12,026 |
Cc1cccc(N2CCN(CC(=O)Nc3ccc(Cl)cc3Cl)CC2)c1C | 12,027 |
COc1ccc(C(=O)N2CCC3(CC2)CNC(=O)N3C)cn1 | 12,028 |
CC1CCC(NCc2ccc(I)o2)C1 | 12,029 |
COCCNCCNS(=O)(=O)c1ccc(Cl)cc1Cl | 12,030 |
CC(C)C[C@H](NC(=O)Nc1cccc(Cl)c1)C(=O)N1CCOCC1 | 12,031 |
COc1ccc(C(=O)NNC(=O)c2ccncc2)cc1OC | 12,032 |
O=C(Nc1ccc(F)cc1)c1csc(-c2cccc(OCc3ccc(Cl)cc3)c2)n1 | 12,033 |
COc1cccc2sc(NC(=O)CCCc3nc4ccccc4s3)nc12 | 12,034 |
CC(=O)N1CCN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)CC1 | 12,035 |
CCC1(C(=O)NCc2nnc[nH]2)CCCC1 | 12,036 |
Cc1nn(C)c(C)c1C(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1 | 12,037 |
Cc1c(C(=O)Nc2ccc(C(N)=O)cc2)cnn1-c1ccc2ccccc2n1 | 12,038 |
CCOC(=O)CC(c1cccc(Br)c1)c1oc(CO)cc(=O)c1O | 12,039 |
Nc1ccc(N2CC(c3ccccc3)C2)c(Cl)c1 | 12,040 |
CC(C)Cc1ccc(CNc2ccc3oc(=O)[nH]c3c2)cn1 | 12,041 |
Cc1cc(OCC(=O)N2CCc3ccccc3C2)cc(C)c1Br | 12,042 |
Cc1c(N)cccc1C(=O)N(CCO)C(C)C | 12,043 |
CCC(=O)C(C)Cc1ccc(C)c(C)c1 | 12,044 |
Cn1ccc(=O)n(CC(=O)C2CC2)c1=O | 12,045 |
Cc1nn(C)c(C)c1-c1cc(C(=O)NCc2nc3ccccc3n2C(C)C)[nH]n1 | 12,046 |
O=C(c1ccc(Br)cc1)N1CCOC1 | 12,047 |
CCOC(=O)c1ccc(NC(=O)CCCC[n+]2ccccc2)cc1 | 12,048 |
C1CCCC(NC2=NCCCNC23CCCCC3)CC1 | 12,049 |
COc1cccc(CCC(=O)Nc2ccc3nccnc3c2)c1 | 12,050 |
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccccc1 | 12,051 |
CCCNC(CCc1c(Cl)c(C)nn1C)C(C)C | 12,052 |
O=C(CCS(=O)(=O)c1ccc(C(F)(F)F)cn1)Nc1ccc(F)c(F)c1 | 12,053 |
O=C(NCc1ccc(-c2ccccn2)nc1)c1cnccn1 | 12,054 |
O=C(Cc1ccc(O)c(O)c1)N1CCC(c2ccon2)C1 | 12,055 |
Cc1nc(NCCN(C)C(C)C)sc1C | 12,056 |
Cc1ccc(Br)c(C(=O)NC2(C3CCNC3)CC2)n1 | 12,057 |
Cc1nnc(-c2cccc(NC(=O)C3CCN(C(=O)CC(F)(F)F)CC3)c2)s1 | 12,058 |
Cn1c(=O)n(CCC(=O)Nc2cccc(-c3nnco3)c2)c2ccccc21 | 12,059 |
CCN(CCCl)C(=O)c1ccc(F)cc1Cl | 12,060 |
CN1CCCN(C(=O)c2ccc(-n3ccnn3)cc2)CC1 | 12,061 |
N#Cc1cccc(Nc2cc(NC3CC3)ncn2)c1 | 12,062 |
CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 | 12,063 |
Nc1nc(SCC(=O)NC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)ncc1C(=O)O | 12,064 |
CN1C(=O)/C(=C\c2ccc3ccccc3n2)SC1=S | 12,065 |
CCc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1 | 12,066 |
N#CCc1ccc(CS(=O)(=O)Cl)cc1 | 12,067 |
Cc1cnc(Nc2ccc(C(=O)O)cc2)nc1 | 12,068 |
Cc1c2c(cc3c1O/C(=C\c1ccccc1F)C3=O)CN(C1CC1)CO2 | 12,069 |
CC1CCCN(C(=O)c2ccccc2NCc2cccnc2)CC1 | 12,070 |
COC(=O)c1c(C)oc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1-c1nc2ccccc2s1 | 12,071 |
IC1CCCCCCC1OCC1CC1 | 12,072 |
COc1ccc(-c2nnc(SCc3cc(=O)n4c(-c5ccccc5)csc4n3)o2)cc1 | 12,073 |
O=C(O)C=CCOc1ccc(F)cc1Br | 12,074 |
CCS(=O)(=O)N1CCN(C(=O)c2c(F)ccc(O)c2F)CC1 | 12,075 |
COc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCc4ccccc4C)CC3)s2)cc1 | 12,076 |
CCC(C)NC(=O)C1CSCN1C(=O)c1csc(NC)n1 | 12,077 |
N#Cc1cnn(-c2cccc(Cl)c2)c1Nc1ccc(F)c(F)c1 | 12,078 |
CC(C)C(=O)N(C)CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccccc1F | 12,079 |
O=C(Nc1ccc(C(=O)N2CC3(CCOCC3)[C@@H]3CCC[C@@H]32)cc1)C1CC1 | 12,080 |
C=CC(=O)N1CCn2cc(C(F)(F)F)nc2C1 | 12,081 |
O=C(/C=C/c1cccs1)NCCCl | 12,082 |
O=C(Cc1ccc(F)cc1)N1CCCC(c2nccnc2-c2cccc(Cl)c2)C1 | 12,083 |
CCc1cccc(CC(N)=O)c1 | 12,084 |
CN(CCO)Cc1c(-c2ccc3ccccc3c2)nc2ccc(N)cn12 | 12,085 |
CCOc1nc(SCCO)ccc1N | 12,086 |
CC(C)(C)c1ccc(C(=O)CCC(=O)NCCS(C)(=O)=O)cc1 | 12,087 |
COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)N2CCN(c3ccccc3)CC2)CC1 | 12,088 |
Cc1ccccc1NN=CC1CC1 | 12,089 |
CCC(C)(C)N(C)Cc1nc(NC)ccc1Cl | 12,090 |
Cc1cc(Br)ccc1NCc1ccncc1Cl | 12,091 |
CSc1ccc([C@@H](C)NC(=O)c2c(S)nc(=O)[nH]c2C)cc1 | 12,092 |
N#CCc1ccc(C(F)F)c(CO)c1Br | 12,093 |
O=C([C@H]1CCNC1)N1CCCC1 | 12,094 |
CN(C)S(=O)(=O)CCCN1CC2CNCC2(CO)C1 | 12,095 |
CCC(CNC)Cc1ccc(Cl)s1 | 12,096 |
Cc1cccnc1C(C)Nc1ncc(C(C)(C)C(=O)O)c(N2CCOCC2)n1 | 12,097 |
COc1cccc(C2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 | 12,098 |
CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(-c3cc4c(s3)CCC(C)C4)o2)c1C | 12,099 |
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