smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCC(C)C(NC(=O)C1CCC1)c1nc(-c2cccc(C(F)(F)F)c2)no1 | 7,000 |
COc1ccc(OC)c(Nc2ccc(NC(=O)COc3ccccc3)cc2)c1 | 7,001 |
CCC(=O)NC1CCCC(C)C1 | 7,002 |
N#C/C(=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NCCN1CCOCC1 | 7,003 |
Cc1nc2sc(C(=O)N3CCCCCCN(Cc4ccccc4)CCC3)c(C)c2c(=O)[nH]1 | 7,004 |
Cc1ccsc1C1N[C@@H](C(=O)O)CS1 | 7,005 |
COc1ccc(Cl)cc1NC(=O)COC(=O)C12CC3CC(CC(NC(C)=O)(C3)C1)C2 | 7,006 |
CN(c1ccccc1NC(=O)C1CC12CCOC2)C1CCCC1 | 7,007 |
CCCCNC(=O)N1CCN(c2nnn[nH]2)CC1 | 7,008 |
Cc1cn2c(n1)CCC(C(=O)N1CCC(CC(C)(C)C)C1)C2 | 7,009 |
Cc1ccc(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)C(c3cccn3C)C2)cc1C | 7,010 |
CC(C)n1ccc(NC(=O)C2(c3ccncc3)CC3(CCC3)C2)n1 | 7,011 |
CCc1cnc(S)n1-c1ccc(Br)c(OC)c1 | 7,012 |
CCC(C)N(C)c1nccnc1CN | 7,013 |
CCCC(C)Sc1nnc(C2CCOCC2)n1N | 7,014 |
CCOc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(Cl)ccc3C)C2c2ccc(OCC(C)C)cc2)c1 | 7,015 |
N#CCc1cc(C(F)(F)F)c(C(F)F)cc1Cl | 7,016 |
CC(C)c1cc(-c2nnc(-c3cccnc3)o2)no1 | 7,017 |
O=C(O)CC1CN(C(=O)NCCN2CCCC2)C1 | 7,018 |
O=C(NC1(CBr)CCC1)C1CCCCS1(=O)=O | 7,019 |
CS(=O)(=O)c1cccnc1C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 | 7,020 |
CCCC1C(=O)NC(C)C(=O)N1CCOCC | 7,021 |
CC(C)C(C)(CC(=O)O)NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O | 7,022 |
COc1cc(Cl)ccc1C(=O)N1CCC[C@@H](O)[C@H]1C | 7,023 |
Cn1c(N)c(C(=O)COC(=O)c2ccccc2OCc2ccccc2)c(=O)n(C)c1=O | 7,024 |
Cc1c(C(N)=O)sc2ncn(Cc3ccc(C(C)C)cc3)c(=O)c12 | 7,025 |
CCCCc1ccc(N2C(=O)C(O)=C(c3ccc(OC)cc3)C2c2cn(C)c3ccccc23)cc1 | 7,026 |
C=C(Cl)COc1c(C)cc(CCN)cc1C | 7,027 |
CCN(CCO)c1ccc(C(N)=O)cc1N | 7,028 |
CC(CS(C)=O)NC(=O)c1ccns1 | 7,029 |
Cc1cnn(C)c1CNC[C@H]1CCC(=O)N(C)[C@@H]1c1nccn1C | 7,030 |
CC(C)CNC(=O)c1ccn2c(-c3cccc(Cl)c3)nnc2c1 | 7,031 |
CCOC(=O)c1ccc(C(F)F)c(C#N)c1Br | 7,032 |
COc1cc(-c2nccn2S(=O)(=O)c2ccccc2)cc([N+](=O)[O-])c1O | 7,033 |
CN1C(=O)S/C(=C\c2ccc(N3CCCCC3)cc2)C1=O | 7,034 |
CCOC(=O)c1cc(C#N)cc(CCl)c1 | 7,035 |
CCNc1ncc(F)cc1F | 7,036 |
CNC(=O)NCCNC(=O)C=C(C)c1ccc(C(F)(F)F)cc1 | 7,037 |
CCNC(C)c1ccc(-n2cc(I)cn2)cc1Cl | 7,038 |
O=[N+]([O-])c1ccc(/C(CC(n2cncn2)C(Cl)(Cl)Cl)=N\O)cc1 | 7,039 |
Cc1ncc(CCNC(=O)c2cccnc2-c2cnn(C)c2)o1 | 7,040 |
O=[N+]([O-])c1ccc(CNc2ccc(Br)c(F)c2)o1 | 7,041 |
CCCN(CC(=O)O)Cc1c(OC(F)F)ccc2ccccc12 | 7,042 |
Cc1nc(C)c(CCC(=O)Nc2nc(CN3CCC(C)CC3)cs2)c(=O)[nH]1 | 7,043 |
CCS(=O)(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1 | 7,044 |
CN(CCC#N)C(=O)C1CCCS1 | 7,045 |
CCc1cc(CO)cc(CC(=O)OC)c1OC(F)(F)F | 7,046 |
COc1ccc(-c2csc(-c3ccc(CNC(=O)CCCOc4ccccc4)cc3)n2)cc1OC | 7,047 |
CCCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C | 7,048 |
CC(=O)NC1CCN(C(=O)[C@H](N)C(C)C)CC1 | 7,049 |
CCCn1ccnc1CC(C)CNCC | 7,050 |
Cn1cc(Cl)c(C(=O)N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)n1 | 7,051 |
CCc1noc(C)c1NC(=O)NC(C)CCN1CCN(C)CC1 | 7,052 |
CC(C)(C)OC(=O)Nc1ccc(O)c(Br)c1 | 7,053 |
CC(CI)C(C)(C)C | 7,054 |
N#Cc1ccccc1NC(=O)NCCOc1ccc(Cl)cc1 | 7,055 |
COC(=O)c1ccsc1N1CCC(N(C)Cc2ccco2)C1=O | 7,056 |
Oc1ccc2ccccc2c1/C=N/c1cc(C(F)(F)F)ccc1Oc1ccccc1-c1ccccc1 | 7,057 |
CCc1csc(N2C(=O)NC3(CCCCCC3)C2=O)n1 | 7,058 |
CCOC(=O)c1c(C)[nH]c(NC(=O)Nc2ccc(Br)cc2)c1C | 7,059 |
COC(=O)CNC(=O)c1ccccc1N | 7,060 |
CC(C)(CO)CNc1c(Cl)cccc1Cl | 7,061 |
CC(Cn1ccnc1)NCC(=O)NCC(F)(F)F | 7,062 |
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2ccc(C)cc2)cc1 | 7,063 |
CCC(NCc1cc(C#N)ccc1F)c1c(C)noc1C | 7,064 |
CNc1nc(NCc2cc(C)on2)nc(OC)n1 | 7,065 |
COc1ccc(NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4)c(OC)c1 | 7,066 |
CCC(Br)c1cn(-c2ccc(F)c(F)c2)nn1 | 7,067 |
COc1cccc(Cl)c1CNC(=O)C1CNCCO1 | 7,068 |
CCCC1(C(=O)O)CCN(S(=O)(=O)CC2CC2)C1 | 7,069 |
Cc1cc(OCC(O)CN2C(=O)NC3(CCCC3)C2=O)c(C(C)C)cc1Cl | 7,070 |
NCCN1CCN(c2ncccc2C(N)=O)CC1 | 7,071 |
COCc1nnc(C2=CCCC2)o1 | 7,072 |
N#Cc1nc(-c2ccsc2)c(=O)[nH]c1C#N | 7,073 |
CCCOc1ccc(/C=N/Nc2ccccn2)cc1[N+](=O)[O-] | 7,074 |
CC(O)CN(C)C(=O)C(Cc1cccnc1)NC(=O)c1ccccc1 | 7,075 |
O=C(c1ccco1)N1CCC(CCc2noc(C3CCOCC3)n2)C1 | 7,076 |
CC(=O)C=Cc1ccc2occc2c1 | 7,077 |
Fc1cc(F)cc(Oc2ncc(Br)cn2)c1 | 7,078 |
CC(C)n1ccnc1C(=O)NC1(c2ncon2)CC1 | 7,079 |
CCn1cnnc1CC1CCCN(S(=O)(=O)c2cccc(OC)c2)C1 | 7,080 |
COc1cc(Br)cc(NC(=O)N2CCOC3(CCCC3)C2)c1 | 7,081 |
CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)N1CCCCC1 | 7,082 |
Cc1cccc(CNC(=O)CNc2ccc(N3CCC(C)CC3)cc2)c1 | 7,083 |
O=C(NCCC1=CCCCC1)c1nc(CCS(=O)(=O)c2ccc(Cl)cc2)no1 | 7,084 |
CCC(c1nnc[nH]1)n1nc(-c2cccs2)oc1=O | 7,085 |
COc1cc(Cl)ccc1[C@@H](N)CO | 7,086 |
C=CCN(C(=O)c1ccc(F)cc1)c1nc(-c2ccc(Cl)cc2)cs1 | 7,087 |
COc1ccc(OCC(=O)N/N=C/c2ccc(Cl)cc2)c(Br)c1 | 7,088 |
CCc1c(Br)ccc(C(=O)CBr)c1C(F)F | 7,089 |
CC(C)[C@@H](N)C(=O)NN | 7,090 |
Fc1cccc2c1CCC2NCCn1cc(Br)cn1 | 7,091 |
CN(C)c1ccncc1NCc1cncs1 | 7,092 |
COc1cccc(C=C(C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)c1O | 7,093 |
Cc1c[nH]c(CN2CCC(CNC(=O)c3ccon3)CC2)n1 | 7,094 |
CC(N)c1ccc(Br)cc1N(C)CCN(C)C | 7,095 |
CCn1cc(Br)c(C(=O)NCc2ncc(C)cc2C)n1 | 7,096 |
COCCNCc1cnn(-c2ccccc2)c1 | 7,097 |
CC(C)(C)OC(=O)C1NCCc2ccsc21 | 7,098 |
Cc1nn(CC2CCOCC2)c(C)c1CO | 7,099 |
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