smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CC(C)N1CCN(C(=O)NC2CCn3ccnc32)CC1=O | 9,000 |
O=C(c1ccccc1)C1CCN(C(=O)C2CCC(=O)N(CCCN3CCOCC3)C2)CC1 | 9,001 |
C1CCC(CN2CCSC3(CCC3)CC2)OC1 | 9,002 |
CC(C)n1ccc(CNCCC2=CCCCC2)n1 | 9,003 |
CCOc1ccc(NC(=O)OC(C)(C)C)cc1OCC | 9,004 |
O=C(NC1CCc2[nH]cnc2C1)C1COc2ccc(Br)cc21 | 9,005 |
Cc1cc(N2CCC(NC(=O)N3CCC(C4CCNC4)CC3)CC2)nc(C)n1 | 9,006 |
Cc1nccn1-c1ncccc1NCC(C)(C)C | 9,007 |
CCOc1ccc(/C=N\n2c(Cc3ccccc3)nnc2SCc2ccc(C)cc2)cc1[N+](=O)[O-] | 9,008 |
CC(NC1CC2CCC(C1)N2C)c1noc(-c2ccccc2)n1 | 9,009 |
CCOc1ccc2c(ccn2C(C)C(=O)Nc2ccc(F)cc2)c1 | 9,010 |
Cc1ccsc1CN(C)C(=O)[C@H]1CCCCN1 | 9,011 |
O=C(Nc1cccc(-n2ccnn2)c1)NC1CCCN(c2ccccc2F)C1 | 9,012 |
COC(=O)CC(=O)N1CCCC1CC(=O)c1ccc(F)cc1 | 9,013 |
CC(=O)Nc1ccc(C(=O)N(Cc2ccccc2C)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1 | 9,014 |
O=C(NC(CC(=O)N1CCCC[C@@H]1C(=O)O)C(F)F)OCC1c2ccccc2-c2ccccc21 | 9,015 |
CCCC(NC(=O)c1cc[nH]n1)C(N)=NO | 9,016 |
Cc1cc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)n(C)n1 | 9,017 |
CCC(CC)(CBr)CSc1cccc(C)c1 | 9,018 |
CC(Sc1nnnn1C(C)C)C(=O)N1CCCCC1 | 9,019 |
COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1 | 9,020 |
CNc1ncnc(NCCCCN(C)C)c1C | 9,021 |
O=C1C(/C(=N\CCc2c[nH]c3ccc(OCc4ccccc4)cc23)c2ccccc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 | 9,022 |
CCCCOc1cccc(CNC(=O)c2ccc(CO)cc2OC)c1 | 9,023 |
CC(C)(C)OC(=O)N1CCN(c2cccc(F)c2)CC1 | 9,024 |
COc1cc(CNCCc2ccccc2)cc(Br)c1OCC(=O)Nc1ccccc1C | 9,025 |
NC(=O)NC(=O)CNCc1ccc([N+](=O)[O-])cc1 | 9,026 |
CN(CCC1CCCCN1)CCC(C)(C)O | 9,027 |
Cc1ccc(-c2nnn(CC(=O)NCc3ccc(-c4csc(C)n4)cc3)n2)cc1 | 9,028 |
COc1ccc(C(=O)Nc2ccc(Nc3ccccc3Br)cc2)cc1 | 9,029 |
COCc1ncc(C)n1CCC1CCN(C(=O)c2ccc(OC)cc2OC)CC1 | 9,030 |
Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1S(=O)(=O)N1CCOCC1 | 9,031 |
Cc1ccsc1CN(C(=O)c1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1 | 9,032 |
COC(=O)Nc1cccc(NC2CCN(CC(F)F)CC2)c1 | 9,033 |
Cc1nn(C)c(C)c1CN(C)C(=O)Cn1nc(C(F)F)c(Cl)c1C | 9,034 |
CC(=O)Nc1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1 | 9,035 |
Cc1ccc(C(C)Nc2c(F)cc(F)cc2F)s1 | 9,036 |
C[C@@H](N)COc1ccc(F)cc1Oc1ccccc1 | 9,037 |
CC(N)C1CCN(C(=O)C2CCCCN2Cc2ccc(F)cc2)CC1 | 9,038 |
CCC(=O)Nc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1 | 9,039 |
Cc1nc2ccncc2cc1C(=O)Nc1ccc(N(C)C)cc1 | 9,040 |
O=c1nc(O)c2sc3nc4c(cc3c2[nH]1)CCCC4 | 9,041 |
COCCCNc1ncnc2onc(-c3cccc(OC)c3)c12 | 9,042 |
CCN(CC)C(=N)CSc1cccc(F)c1 | 9,043 |
CC1CCCC(OCc2cccc(NC(=O)C3CCNCC3)c2)C1 | 9,044 |
CC1(C)Nc2ccccc2N(CCOS(=O)(=O)c2ccccc2)C1=O | 9,045 |
Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(Cl)c2)c(C)c1 | 9,046 |
Cc1ccc2nc(-c3cccnc3)cc(C(=O)NCc3ccccc3)c2c1 | 9,047 |
CON(Cc1ccccc1)C(=O)c1cnn2c1NCC(C)C2 | 9,048 |
O=C(N[C@@H]1CNC[C@@H]1O)OCc1ccccc1 | 9,049 |
O=C(O)c1cnc(N2CCC(CCCO)CC2)cn1 | 9,050 |
O=C(COC(=O)Cn1c(=O)c(=O)[nH]c2ccccc21)NCCC1=CCCCC1 | 9,051 |
CC1(C2CCC2)NCCc2occc21 | 9,052 |
CCC1CCCCN1CC1(C(=O)O)CCCCC1 | 9,053 |
CS(=O)(=O)CCNC(=O)C1(c2ccccc2)CCN(Cc2ccccc2)CC1 | 9,054 |
CN(CCNC(=O)c1nnc2ccc(Br)cn12)C1CC1 | 9,055 |
C[C@@H](O)c1ccc(F)cc1OCc1ncon1 | 9,056 |
O=C(O)c1cccc(C(=O)NC2CCCc3occc32)c1 | 9,057 |
O=C(Cc1ccc(Br)cc1)Nc1ccc(Cl)c(C(=O)O)c1 | 9,058 |
COCCS(=O)(=O)N(C)CC(=O)Nc1ccc(Br)cc1C | 9,059 |
CN1CCC(c2c(C(=O)N(C)C)sc3nccnc23)CC1 | 9,060 |
NS(=O)(=O)c1ccc(NCC(=O)N2CCC(O)CC2)c([N+](=O)[O-])c1 | 9,061 |
Cc1nc(SCC2(C)CO2)nc(C)c1C | 9,062 |
Cn1cc(C2CN(c3nc4c(cc3C#N)CCCC4)CCO2)cn1 | 9,063 |
O=C=Nc1cc(F)cc(C=O)c1F | 9,064 |
COc1ccccc1CNC(=O)CC(NC(N)=O)c1cccs1 | 9,065 |
Cc1cc(C)c(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)c(C)c1 | 9,066 |
COc1cc(Br)c(Br)c(/C=N/c2ccc3c(c2)OCCO3)c1O | 9,067 |
COCCCNC(=O)c1nc(O)c2nnn(Cc3cc(C)ccc3C)c2n1 | 9,068 |
COC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCC(=O)O | 9,069 |
O=C(NCCc1ccc(F)cc1)C(=O)NC1CCCCCC1 | 9,070 |
CCc1c(C(=O)NC(C)CCC(=O)O)cnn1-c1ccc(F)cc1 | 9,071 |
COc1ccc(C2=C(O)C(=O)N(c3ccc4c(c3)OCCO4)C2c2ccc(Br)cc2)c(OC)c1 | 9,072 |
CC(C)C(C(=O)N[C@H]1C[C@@H](C(=O)O)C1)S(=O)(=O)C1CCCCC1 | 9,073 |
Cc1ccc2cc(C(=O)N3CCC[C@@H]3CC(=O)O)ccc2n1 | 9,074 |
O=C(O)c1cnc(O)c(OC(F)(F)F)c1 | 9,075 |
Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCC3CCC(C2)N3)c1C | 9,076 |
O=C(NC1CC1)c1nc(C(=O)N2CCCC2)c2ccccn12 | 9,077 |
O=C1CC[C@H](C(=O)NCC2CCCO2)N1 | 9,078 |
O=C(Cl)c1ccc(Cl)c(OC(F)F)c1[N+](=O)[O-] | 9,079 |
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/Nc1cccc(N/C=C2/C(=O)N(c3ccc(C)c(C)c3)N=C2C)n1 | 9,080 |
CCOC(=O)c1ccc(C=O)c(I)c1I | 9,081 |
CCc1nc2cc(CC(=O)Nc3ccc4cn[nH]c4c3)ccc2[nH]1 | 9,082 |
O=c1[nH]c(CN2CCCNCC2)cs1 | 9,083 |
COc1cccc(C(=O)C(C)(C)OC)c1F | 9,084 |
N#Cc1cc2c(nc1SCC1(O)CCCc3ccccc31)CCCC2 | 9,085 |
CCc1nnsc1C(=O)N1CC[C@H](OC)C1 | 9,086 |
O=C(O)c1cn(-c2cnn(Cc3ccccc3)c2)c2ccccc12 | 9,087 |
O=C(C=Cc1ccc2ccccc2n1)OCCCOc1ccc(F)cc1 | 9,088 |
Cc1nccnc1C(=O)N1CC(C)(C)OC2(CNC2)C1 | 9,089 |
O=C(CSc1ccccn1)Nc1ccc(NC(=O)CSc2ccccn2)cc1 | 9,090 |
CC(C)C(NS(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 | 9,091 |
COc1sc(C2COCCN2)cc1Br | 9,092 |
Cc1ccncc1CNC(=O)C(=O)O | 9,093 |
CCCCN(C)c1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cn1 | 9,094 |
COCC(OC)C(=O)N1C(C)C(=O)N(C)C(C)C1C | 9,095 |
CC(C)(C)C(C)(O)CC1CC1 | 9,096 |
Cc1ccc(CC(C)C(=O)NC(C(=O)O)c2ccc3c(c2)CCO3)cc1 | 9,097 |
COc1ccc(Cl)cc1Nc1ccc(C(=O)NCCCc2ccccc2)nc1 | 9,098 |
COC(=O)Cc1nc(O)cc(N)c1C(F)F | 9,099 |
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