smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
COc1ccc(Cl)cc1C(=O)NC1CCc2c(cnc3cc(C)nn23)C1 | 4,900 |
N=C(N)c1ccnnc1Sc1ccccc1Cl | 4,901 |
CN(C(=O)c1nccnc1N)C1c2ccccc2-c2ccccc21 | 4,902 |
CNC(=O)CS(=O)c1nc2ccc(N)cc2s1 | 4,903 |
Cc1ccc(C(O)c2ccc(Br)cc2)cc1 | 4,904 |
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)N/N=C/c1ccccc1C(=O)O | 4,905 |
O=C(Cc1cc[nH]c1)N1CCN(C(=O)c2ccc3oc(=O)[nH]c3c2)CC1 | 4,906 |
CC(=O)c1ccc(N2C(=O)C(SCc3ccco3)=C(N3CCN(Cc4ccccc4)CC3)C2=O)cc1 | 4,907 |
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)C1c1cccc([N+](=O)[O-])c1 | 4,908 |
CCOc1ccccc1CNC(=O)c1ccc(Cn2nc([N+](=O)[O-])c(Cl)c2C)o1 | 4,909 |
Cc1cccc(C2C(=O)NCCN2CC2CC3CCC2C3)c1 | 4,910 |
CCOc1ccccc1C(N)CN | 4,911 |
CNC(=O)NC(=O)CCN1CC(c2ccccc2)OCC1(C)C | 4,912 |
Cn1nccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 | 4,913 |
CCC(C)OP(=O)(O)C(N)(c1ccccc1)C(F)(F)F | 4,914 |
CN(CCNC(=O)CC1CCc2ccccc21)S(C)(=O)=O | 4,915 |
O=C1CCC(NC(=O)N2CCCC2)C(=O)N1 | 4,916 |
CC(C)C1CCCN1S(=O)(=O)c1ccc(Cl)s1 | 4,917 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NC(CN)C2CC2)C1 | 4,918 |
COc1cccc(C2=C(O)C(=O)N(c3ccc4c(c3)OCCO4)C2c2cccs2)c1OC | 4,919 |
CCCC(=O)CCCc1ccnc2ccccc12 | 4,920 |
COc1cccc(NC(=O)c2sc3ncn(Cc4ccccc4)c(=O)c3c2C)c1 | 4,921 |
O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccoc1 | 4,922 |
CCC(C)(C)CNC(=O)N1C[C@@H](F)[C@@H](F)C1 | 4,923 |
O=C(O)C=Cc1ccc(N2CCCS2(=O)=O)cc1 | 4,924 |
CC(Cl)CNC1=NS(=O)(=O)c2ccccc21 | 4,925 |
COC(=O)c1cc(C#N)cc(CCC#N)c1 | 4,926 |
Cc1ccc(OCC(=O)N2CCCN(C(=O)c3cccc(O)c3)CC2)c(C)c1 | 4,927 |
O=C(CBr)c1c(OC(F)F)cc(I)cc1[N+](=O)[O-] | 4,928 |
CN(Cc1ccc(Br)cc1Cl)C1CCC1 | 4,929 |
Cc1csc2nc(COC(=O)c3ccc(-n4cncn4)cc3)cc(=O)n12 | 4,930 |
CCOc1ccccc1OCC(=O)Nc1ccc(N(CC)CC)cc1C | 4,931 |
CC1(C)CC(NCC2(c3ccc(F)cc3)CCOCC2)CO1 | 4,932 |
CCCOc1cccc(C2=C(O)C(=O)N(c3cccc(OC)c3)C2c2c(C)n(C)c3ccccc23)c1 | 4,933 |
CC(CCC(=O)O)NC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | 4,934 |
Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1cccc(F)c1 | 4,935 |
CCCn1c(O)nnc1SCC(=O)Nc1ccnn1C1CCCC1 | 4,936 |
Cc1ccc(-c2cn3c(CC(=O)NC(C)c4ccccc4)csc3n2)cc1 | 4,937 |
CNC(=O)C1CCCC1NC(=O)N1CCC(C2NCC2(C)C)CC1 | 4,938 |
Cc1nc2c(c(NCCc3cn4c(n3)SCC4)n1)CCCC2 | 4,939 |
Cc1cc(Cl)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1C | 4,940 |
CCOCCCC(=O)NC(CN)c1ccc2ccccc2c1 | 4,941 |
CC(CNC(=O)Cc1cn(C)c2ccccc12)c1ncc[nH]1 | 4,942 |
CCN[C@H](C)CNC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 | 4,943 |
Cc1cc(Cl)ccc1S(=O)(=O)N1CCn2c(nn(CC3CC3)c2=O)C1 | 4,944 |
Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NC3CCCCC3)CC1)OC(C)C(=O)N2 | 4,945 |
COc1ccc(CN2CCC(NC(=O)COc3ccc(C(C)C)cc3)CC2)cc1F | 4,946 |
Cc1noc(CC(=O)NCc2cccnc2)n1 | 4,947 |
CCCNC(=O)CN(C(C)=O)c1ccc(Cl)c(C(F)(F)F)c1 | 4,948 |
COc1ccc(CC(CN)CC(C)C)cc1F | 4,949 |
Oc1cccc(CNc2cccc(Cl)c2Cl)c1O | 4,950 |
C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1cc(O)ccc1O | 4,951 |
O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc2ccc(Br)cc12)c1ccc(Cl)cc1Cl | 4,952 |
COc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)N=C3SC=C(CC(=O)N4CCOCC4)N32)c(OC)c1 | 4,953 |
Cc1csc(C(=O)N2CCCC(Nc3ccccc3)C2)c1 | 4,954 |
COc1c(C(=O)CCl)cc(OC(F)(F)F)cc1C(F)F | 4,955 |
CCN1CCC2(CN=C(N)N2)C1 | 4,956 |
CC(Cn1ccnc1)NC(=O)CCN1C(=O)COc2ccccc21 | 4,957 |
CC(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1ccc(F)cc1 | 4,958 |
CSc1cccc(NC(=O)C(C)Oc2ccc(C)cc2)c1 | 4,959 |
COc1ccc(/C(C)=N/OCC(=O)N2CCOC(COCc3cccc(C(F)(F)F)c3)C2)cc1 | 4,960 |
COc1ccc2[nH]c(C3=C(N)N(Cc4cccnc4)CC3=O)nc2c1 | 4,961 |
CCC1CC1(O)c1cc(C)nn1C | 4,962 |
CN(C)NCC(=O)Nc1c(F)cccc1F | 4,963 |
COc1cc([N+](=O)[O-])cc(N)c1N | 4,964 |
Cc1nc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)n[nH]2)c(C)o1 | 4,965 |
CCOc1cc(C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2c[nH]c3ccccc23)ccc1OC | 4,966 |
NS(=O)(=O)NCCOC1CCCCC1 | 4,967 |
CCOc1nc(Cl)nc(N2CCNC(=O)C2C)n1 | 4,968 |
CC1(NC(=O)NCc2ccc(Br)cc2)CCOC1 | 4,969 |
CCC(C#N)N1CCN(CC(O)(CC)CC)CC1 | 4,970 |
Nc1cc(F)ccc1NS(=O)(=O)C1CC1 | 4,971 |
N#Cc1cccc(CNCc2cccc3c2OCCO3)c1 | 4,972 |
C=CCCC(=O)N1CCC2(CC(=O)c3ccccc3O2)C1 | 4,973 |
CCc1cccc(C)c1NC(=O)Cn1c(=O)c(CCC(=O)NC)nc2ccccc21 | 4,974 |
CNc1nc(N2CC(CN3CCN(C)CC3)C2)ncc1Cl | 4,975 |
CC(C)Cn1cc(N)c(-c2cnn(C)c2)n1 | 4,976 |
Cc1c(C(=O)NCCC(=O)O)nnn1Cc1ccc(F)cc1F | 4,977 |
CC(C)(C#N)C(=O)NCC1(c2ccccc2Br)CC1 | 4,978 |
COc1cccc(C=CC(C)N)c1O | 4,979 |
Cc1nc(-c2ccccc2NC(=O)N2CCC(CO)C2)cs1 | 4,980 |
CC(O)c1cn(CC2CCOC2)nn1 | 4,981 |
NC(=S)c1ncccc1NC1CCCCCC1 | 4,982 |
O=[N+]([O-])c1ccnc(NCc2ccon2)c1 | 4,983 |
CC(NC(=O)C#CBr)c1nccs1 | 4,984 |
CCNc1nc(C)c(C(=O)N2CCCC2c2cn(C)nc2C)s1 | 4,985 |
O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1ccccc1)Cc1ccco1 | 4,986 |
COc1cc(CCl)cc(Cl)c1C#N | 4,987 |
CC(C)(C)c1nc(CNC(=O)c2ncc3ccccn23)n[nH]1 | 4,988 |
O=CCCc1ccc(C=O)cc1Cl | 4,989 |
N#Cc1ccc(F)cc1CSc1ncccc1N | 4,990 |
COC(OC)C(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1 | 4,991 |
CCCCOc1c(C)cccc1Br | 4,992 |
CC(C(=O)NCCn1nc(-c2cccs2)oc1=O)c1ccccc1 | 4,993 |
CCC(COC)Nc1ncc(Cl)cc1N | 4,994 |
COC(=O)Cc1cc(OC(F)(F)F)c(CCl)cc1I | 4,995 |
CCC(CO)NCc1ccc(Cl)cc1 | 4,996 |
CC(C(=O)O)n1cc(NC2=NCCCC2)cn1 | 4,997 |
O=S(=O)(CCC1CCCC1)N1CCOC(c2cccc(O)c2)C1 | 4,998 |
O=CN1CCN(C(=O)c2cccc3c2OCC(=O)N3)CC1 | 4,999 |
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