smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CN1CCC(CNCc2cc(Cl)cs2)CC1 | 6,000 |
CC(NC(=O)Nc1cccc(Br)c1)c1ccc(Cl)cc1Cl | 6,001 |
Cc1noc(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3Cl)o2)c1C | 6,002 |
C=C(C)C1OCCC1CNC(=O)N1CCOC(Cc2ccccc2)C1 | 6,003 |
O=C(NCC#CC1CCCCO1)c1ccnc2ccnn12 | 6,004 |
Cc1ncsc1C1CCCN1 | 6,005 |
O=C(N/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12)c1cccc(C(F)(F)F)c1 | 6,006 |
CC(C)NC(=O)N1CCCC2(CCOCC2)C1 | 6,007 |
COc1cc(Br)ccc1C(=O)NCC(N)=O | 6,008 |
CCn1nc(C)cc1CN1CCNC(C)(C)C1=O | 6,009 |
CC(=O)N1CCC[C@H]1C(=O)NC1(C)CCCOC1 | 6,010 |
CC(NC(=O)C1CCN2CCOCC12)c1cccc(Cl)c1Cl | 6,011 |
O=C(c1cc(Br)ccc1Cl)N1CCN(c2ccc(N3CCCC3)nn2)CC1 | 6,012 |
CCOc1c(I)cc(S)cc1[N+](=O)[O-] | 6,013 |
Cc1cnccc1CNC(=O)c1cc(Cl)c2c(c1)OCCO2 | 6,014 |
N#Cc1cc(Cn2cncc(I)c2=O)ccn1 | 6,015 |
O=C(CC1(O)CCOC1)N1CCCC(Cc2ccccc2)C1 | 6,016 |
CC(Br)CCNC(=O)c1ccc([N+](=O)[O-])n1C | 6,017 |
CC(O)CN(C)Cc1cnccn1 | 6,018 |
CC(C)(C)OC(=O)N1CC2(CCN(C(=O)c3cnc(Cl)cn3)CC2)C1 | 6,019 |
CCC(=O)N1CCN(Cc2ccccc2F)CC1 | 6,020 |
Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2 | 6,021 |
CC(C)OCCC1(CN)CCCCCC1 | 6,022 |
CN(C)C(=O)N1CCN(CC(=O)N2CCN(c3cnccn3)CC2)C(C)(C)C1 | 6,023 |
COc1cccc(OC)c1OC1CCN(C(=O)C2CCN2C2CCCC2)CC1 | 6,024 |
CCC(C#N)(CC)C(=O)N1CCCOCC1 | 6,025 |
Cc1nscc1NC(=O)N[C@H](C)C1CC1 | 6,026 |
CC(=O)Nc1cccnc1C(=O)Nc1cn(C2CCOCC2)nc1C | 6,027 |
Cc1c(F)cccc1S(=O)(=O)N1CCOCC1C#N | 6,028 |
C#CCN1C(=O)C2(CC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c23)c2ccccc21 | 6,029 |
Cc1cccc(C)c1CC(=O)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1 | 6,030 |
Cc1cccc(C)c1NC(=O)CN1C(=O)C2CCCC2=Nc2ccccc21 | 6,031 |
CCNC(=O)CN(C)C(=O)c1cc(C)ccc1F | 6,032 |
CCCC(C)c1nnc(NC(=O)c2cc(C(C)C)nc(N)n2)s1 | 6,033 |
O=C1CN(C(=O)NCC2(C(F)(F)F)CC2)C2CCCCC2N1 | 6,034 |
C=C(C)CNC(C)c1nc(C)cs1 | 6,035 |
Cc1nn(C)c(C)c1CCC(=O)NC(c1ccc2c(c1)CCO2)[C@H]1C[C@@H](O)C1 | 6,036 |
Cc1ccc2nc(N3CCc4nc(N(C)C)sc4C3)[nH]c2c1 | 6,037 |
COCCN1C(C)CN(C(=O)c2ccc(C(C)(C)C)cc2)CC1C | 6,038 |
CCC(=O)N(CCOC)CC(=O)N1N=C(c2ccc(OC)cc2OC)CC1c1ccc(OC)cc1 | 6,039 |
NC(=O)c1ccc(COC2CNC2)cc1 | 6,040 |
CCSC1CCC(NC(=O)N2CCN(Cc3ccon3)CC2)C1 | 6,041 |
Cn1c(-c2cnns2)nc2c(CN)cccc21 | 6,042 |
COc1ncc(CN(Cc2cccnc2)Cc2ccc3c(c2)OCO3)cn1 | 6,043 |
Brc1cccc2c(-n3ccnc3)ncnc12 | 6,044 |
Cc1cccc(NC(=O)C2(C#N)CCCCC2)n1 | 6,045 |
CCOC(=O)Cc1cc(C)c(OC)c(OC(F)(F)F)c1 | 6,046 |
CCc1sc(-c2nnc(COc3ccc([N+](=O)[O-])cc3)o2)cc1C | 6,047 |
Cc1cc(C(=O)N2CCCN(Cc3nnc(C)s3)CC2)c(C)o1 | 6,048 |
COc1cccc(OC)c1-c1nnc(C(=O)O)s1 | 6,049 |
C=CCCCN(C)c1ccc(C(=O)O)cc1F | 6,050 |
O=C(Cc1cccs1)NNC(=S)Nc1cccc([N+](=O)[O-])c1 | 6,051 |
Cc1ccc(NC(=O)c2cc(C)nc(Nc3ccc(F)cc3F)n2)cc1 | 6,052 |
CC(C)CN(CC(N)=O)c1ccc(C(=O)O)nc1 | 6,053 |
CC1CN(C(=O)c2ccc(CNCc3ccccn3)cc2)CC(C)O1 | 6,054 |
Cc1cc(N)nc(N2CCOC3(CCOC3C)C2)n1 | 6,055 |
CSc1nc2ccc(NS(=O)(=O)CC34CCC(CC3=O)C4(C)C)cc2s1 | 6,056 |
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccc(OCc3ccccc3)c2)cc1OC | 6,057 |
Cc1cc(C)c(OC(=O)C2CC(=O)N(Cc3ccccn3)C2)c([N+](=O)[O-])c1 | 6,058 |
Cc1cccc(CCC(=O)NC(C)(C)CCl)c1 | 6,059 |
CSCc1cccc(C(N)=O)c1 | 6,060 |
NCC1(c2ccc(Br)cc2)CCCC1 | 6,061 |
CC(C)S(=O)(=O)CC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 | 6,062 |
NCC(=O)N(Cc1cccc(F)c1)C1CC1 | 6,063 |
C=CCC1(CC=C)CCCCN1C(=O)CC1C(=O)NCCN1Cc1ccccc1C | 6,064 |
O=C(O)/C=C/c1c(Br)ccc(F)c1C(F)F | 6,065 |
Cc1cc(C(=O)N2CCCN(C(=O)Cc3cccs3)CC2)c(C)n1C | 6,066 |
O=C(O)c1ccccc1C(=O)NC1CCN(C(=O)Cc2ccccc2)CC1 | 6,067 |
CC(=O)OC[C@@H]1CCCN2CCCC[C@H]12 | 6,068 |
COc1cc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)ccc1O | 6,069 |
CC1(C)CN(C(=O)Nc2cc(F)cc(N3CCOCC3)c2)Cc2ccccc2O1 | 6,070 |
CCNC(=O)c1ccc(C)c(NCc2nnc(C3CC3)n2C)c1 | 6,071 |
COc1ccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1OC | 6,072 |
Nc1ncc(C(F)F)c(C(F)(F)F)c1N | 6,073 |
O=C1NCCN1CCNc1ncnc2c1CCN(C(=O)C1CC1)C2 | 6,074 |
CC(C)Oc1nc(-c2cccs2)n(-c2cccc(NC(=O)Nc3cccc(Cl)c3)c2)n1 | 6,075 |
ClC/C=C/C1CCCC1 | 6,076 |
Cc1ccc(CN2CCSc3ccc(C(=O)Nc4ccccc4C)cc32)cc1 | 6,077 |
Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCC3)cs2)cc1 | 6,078 |
Cn1cc(CCNC(=O)N2CCC(O)(c3cccnc3)CC2)cn1 | 6,079 |
O=C(N/N=C\c1ccc2c(c1)OCO2)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 | 6,080 |
COC(=O)CC(=O)NCc1cccc(S(C)(=O)=O)c1 | 6,081 |
Cc1nc(N2CCOCC2)ccc1NC(=O)N1CCC(C(F)F)CC1 | 6,082 |
CCOC(=O)COc1ccccc1-c1ccn(CC(=O)OCC)n1 | 6,083 |
COc1ccc(C(C)C=O)c(CO)c1 | 6,084 |
CC1Oc2ccccc2OC1C(=O)N1CCC(C)(N(C)C)C1 | 6,085 |
CCONC(=O)c1ccc(N)c(Cl)c1 | 6,086 |
COCCNCc1ccc(Sc2ncn[nH]2)nc1 | 6,087 |
CCC(c1ccc(F)cc1)N1CCCC(CCN)C1 | 6,088 |
Cc1ccc(NC(=S)NNC(=O)CCn2c3c(c4ccccc42)CCCC3)cc1 | 6,089 |
CCOC(=O)C(C#N)=Cc1cn(CCC(=O)O)nc1-c1cccc(Cl)c1 | 6,090 |
Cc1cc(CN2CCN(C)Cc3ccccc32)oc1C(=O)O | 6,091 |
CC1CCCCN1S(=O)(=O)NC1CCCNC1 | 6,092 |
CC(C)=CCN1CC2(CCN(c3ccc(Cn4ccnc4)cn3)CC2)CC1=O | 6,093 |
CC(CCNc1ccccc1C(N)=O)C(=O)O | 6,094 |
Cc1nsc(C)c1C(=O)N1CCC(CO)(C(F)(F)F)C1 | 6,095 |
Cc1nn(C)c(C)c1CC(=O)NC1CCN(C)c2ccccc21 | 6,096 |
Cc1cs/c(=N\C(=O)c2ccc3ccn(C)c3c2)[nH]1 | 6,097 |
COc1cccc(N2C(=O)C(O)=C(c3cccc(OCC(C)C)c3)C2c2ccc(OC)cc2OC)c1 | 6,098 |
Cc1ccc(CNC(=O)N2CCCc3c(cnn3C)C2)c(C)c1 | 6,099 |
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