smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
COC(=O)c1ccc(CN2C(=O)C(C)N(C(=O)C3CC3)c3ccccc32)cc1 | 10,900 |
COC(c1nc(C)c(CCN)s1)C1CCCCC1 | 10,901 |
CCc1c(C)sc(NC(=O)/C=C/c2ccc(F)cc2)c1C(N)=O | 10,902 |
CCNC(=O)CN(C)S(=O)(=O)c1ccc(C)c(C(F)(F)F)c1 | 10,903 |
CN1CCN(c2ncccc2CNCc2cccc(O)c2)CC1 | 10,904 |
CC1C(C)N(C(=O)NCc2cccnc2N2CCOCC2)CCN1C | 10,905 |
O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)N1CCCC1 | 10,906 |
CCn1cnc2c(c1=O)CCN(Cc1nc3cc(C)ccc3s1)C2 | 10,907 |
CS(=O)(=O)Cc1ccc(C(=O)OCc2nnc(-c3cccs3)o2)cc1 | 10,908 |
Cn1c(CO)nnc1C1CCN(Cc2cnc(-c3ccccc3)s2)CC1 | 10,909 |
N#CC1CCN(C(=O)c2cc(C3CC3)no2)CC1 | 10,910 |
CCN(c1cccnc1)S(=O)(=O)c1cc(F)c(C)c([N+](=O)[O-])c1 | 10,911 |
Cc1cc(C(=O)C2=C(O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccc(N(C)C)cc2)ccc1Br | 10,912 |
CC(C)n1ncc2ccc(NC(=O)N3CCN(C[C@H](C)O)CC3)cc21 | 10,913 |
COc1nc(NC2CCOC(C)C2)nc2c1cnn2C(C)(C)C | 10,914 |
O=S(=O)(c1ccc(-c2cnco2)cc1)N1CCCC(O)(CO)CC1 | 10,915 |
Cc1cccc(C(C)CNC(=O)N2CCC(O)(C(F)(F)F)CC2)c1 | 10,916 |
C#CCC(Cc1ccccc1)C(=O)O | 10,917 |
Cc1ccc(C2COCCN2C(=O)Nc2cc(F)c(F)cc2F)o1 | 10,918 |
Nc1ccccc1-c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)o1 | 10,919 |
Nc1ccc2c(c1)OCC(O)=N2 | 10,920 |
CN(CCC#N)C(=O)CC1CC1 | 10,921 |
Cn1ncc(NC(=O)c2ccnc(N3CCOCC3)n2)c1Cl | 10,922 |
N#CCCN(C(=O)CCN)C1CC1 | 10,923 |
Cc1ccc(CN2CCC(C)C(CN)C2)nc1 | 10,924 |
CC1(CNC(=O)CCCNC(=O)c2ccc(F)cc2F)CCNCC1 | 10,925 |
CCCc1sc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC)cc1CC | 10,926 |
CC(NC(=O)NC1CC1)c1cc2ccccc2o1 | 10,927 |
CCN1CCN(CC(C)CNc2ccc(F)cc2C#N)CC1 | 10,928 |
CCCc1cc(CNC(=O)[C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)on1 | 10,929 |
COc1ccc(CN2CCC(CNc3ccc(C#N)cn3)C2)cc1F | 10,930 |
O=C(c1c(N2CCOCC2)noc1-c1ccccc1)N1CCOCC1 | 10,931 |
CCCCC1(CNCCC)CCC1 | 10,932 |
CCC(N)CNc1nccc(C)n1 | 10,933 |
CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OCC | 10,934 |
Cc1c(C(=O)NCC2CCN(C3CC3)C2)[nH]c2c1C(=O)CC(C)(C)C2 | 10,935 |
CC1CCCN(C(C)(C)CNS(=O)(=O)CC2CCC(F)C2)C1 | 10,936 |
CNC(Cc1nc(CCN(C)C)no1)C(C)(C)C | 10,937 |
CC(C)(C)OC(=O)Nc1ccc(CC(F)(F)C(=O)O)c(F)c1 | 10,938 |
Cn1cc(C(=O)C2CCC3(O)NC(=O)NC3(O)C2)c2ccccc21 | 10,939 |
O=C(NCC1(CC(=O)N2CCCC[C@@H]2C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | 10,940 |
CC(=O)c1cc(C#N)cc(F)c1Cl | 10,941 |
CCOc1ccc(C=C(C)CNC)cc1OC | 10,942 |
O=C(NC(=S)Nc1ccc(I)cc1Cl)c1ccccc1F | 10,943 |
Cc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cnn(-c2ccccc2)c1C1CC1)CC3 | 10,944 |
O=C(O)COc1cccc(C(=O)N2CCCC(c3nc(=O)[nH][nH]3)C2)c1 | 10,945 |
O=S(=O)(CCn1cccn1)N1C[C@@H]2C3C=CC(C3)[C@@H]2C1 | 10,946 |
COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)o1 | 10,947 |
CC(=O)Oc1cccc(C(=O)N2CCC3(CC2)CC(=O)c2cc(C)ccc2O3)c1 | 10,948 |
COC(=O)c1cc(NC(=O)/C=C/c2cccc(OC)c2)cc(C(=O)OC)c1 | 10,949 |
CC1Cc2cc(F)ccc2C(C)N1Cc1cc(=O)n2nccc2[nH]1 | 10,950 |
Cc1ccc(SC2=C(N3CCN(Cc4ccccc4)CC3)C(=O)N(c3ccccc3Cl)C2=O)cc1 | 10,951 |
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc3ccc(SC(F)F)cc3s2)ccc1Cl | 10,952 |
Cc1csc(C(=O)N2CC(c3ncc(Br)cn3)C2)c1 | 10,953 |
CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2C1=O | 10,954 |
Cc1nc(NC(=O)N[C@H]2CC[C@H](CO)CC2)ccc1Br | 10,955 |
O=C(NCc1cnoc1C1CC1)c1cc(F)c(Cl)cc1F | 10,956 |
COc1ccc(NC(=O)CN2CCOC(c3ccc(Nc4cccc(C)n4)cn3)C2)cc1 | 10,957 |
CC(C)C[C@@H](CO)NC(=O)C[C@@H]1NC(=O)N(Cc2ccco2)C1=O | 10,958 |
Cc1oncc1C(=O)NC(c1ccccn1)[C@H]1C[C@@H](O)C1 | 10,959 |
COC(=O)c1nc(O)nc(O)c1Cl | 10,960 |
CCOc1cnc2cccc(I)c2c1C(=O)O | 10,961 |
CCc1cc(Br)c(B(O)O)cc1I | 10,962 |
Cc1cc(C)cc(NC(=O)C2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 | 10,963 |
CC(C)N(CCC#N)C(=O)C1(CN)CCOCC1 | 10,964 |
CCc1c(NC)ncnc1Nc1ccccc1C | 10,965 |
CC(=O)N1CCC(C(=O)NCC2CCN(S(C)(=O)=O)CC2)CC1 | 10,966 |
Cc1cnc(C(=O)OCC(=O)N(CCC#N)CCC#N)cn1 | 10,967 |
CCC(C)(C)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1 | 10,968 |
CCOC(=O)C(/C(=C/C(=O)OC)C(=O)OC)=C1/NCCNC1=O | 10,969 |
COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C3CCCCC3)c2)c1 | 10,970 |
Fc1cccc(Br)c1NCCC1CC1 | 10,971 |
COc1ccccc1CNCCC(=O)Nc1ccc(OC)c(OC)c1 | 10,972 |
O=C(CNCc1ccc(F)cc1Cl)N1CCCc2ccccc21 | 10,973 |
Cc1ccc(C(NC(=O)CN2CC(C)OC3(CCOC3)C2)C2CC2)cc1 | 10,974 |
Cc1cc(CBr)c(C(F)(F)F)cc1C(F)F | 10,975 |
Cc1ccsc1CNC1CCN(c2nccs2)CC1 | 10,976 |
CNC(=O)NCCC(N)c1ccccc1 | 10,977 |
CN(Cc1ncc[nH]1)C(=O)[C@H]1CC[C@@H](C(N)=O)N1Cc1ccccc1 | 10,978 |
CCOc1ccccc1N1CC(C(=O)Nc2cccc(C)n2)CC1=O | 10,979 |
COc1cc(CNCc2ccc(C(=O)O)cc2)cc(Cl)c1OC | 10,980 |
CC(N)CCN1C(=O)CSCC1=O | 10,981 |
Cc1ccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)c(Cl)c1 | 10,982 |
N#Cc1ccc(Cl)cc1N1CCC2(CCOC2)C1 | 10,983 |
ClCCc1ccccc1OCc1ccccc1 | 10,984 |
Cc1ccc(CNc2nc(NCCN3CCOCC3)nc3c2cnn3C)cc1 | 10,985 |
O=Cc1cnc(Br)c(C(F)F)c1O | 10,986 |
Cc1ccccc1-c1noc(CC(=O)NCC(c2ccccc2)N(C)C)n1 | 10,987 |
CC(CCO)NC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1 | 10,988 |
O=C(NCc1cccnc1N1CCc2ccccc2C1)c1cscn1 | 10,989 |
Cc1ncccc1NC(=O)C1C[C@H]2CC(=O)[C@@H]1C2 | 10,990 |
Cc1ccc(CNS(=O)(=O)CC2CCC(C)O2)cn1 | 10,991 |
FC1(F)CCC(NCc2cc3cc(Cl)cnc3o2)C1 | 10,992 |
COC1(OC)CC(NC(=O)C(c2cccnc2)C(C)C)C1 | 10,993 |
CCn1ccnc1CN1CCc2ccc(F)c(C(=O)O)c2C1 | 10,994 |
CCCN1CCN(c2cc(C3CCOC3)nc(NCCO)n2)CC1 | 10,995 |
O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | 10,996 |
CNC(C)(C#N)CC(C)Oc1ccc(C)cc1 | 10,997 |
CCOc1ccc(S(=O)(=O)Cl)c(OC)c1C#N | 10,998 |
COc1ncc(Cl)c(NC[C@@H]2CC(=O)N(C)[C@H]2c2cccnc2)n1 | 10,999 |
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