smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCN(CC(C)(C)O)C(=O)c1c(F)cccc1OC | 1,900 |
CN(Cc1ccc2c(c1)CCO2)C(C)(C)C(=O)O | 1,901 |
CCCN1CCC(C(C)O)CC1 | 1,902 |
CCN1CCN(C(=O)CCNC(=O)/C=C(\C)c2ccccc2)CC1 | 1,903 |
O=C(O)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F | 1,904 |
COc1ccc2c(c1)OC(=O)C(N)C2 | 1,905 |
CC(C)(C)Sc1nc2sccn2c1CNC1CC1 | 1,906 |
Cc1ccc(-c2csc(C(=O)Nc3ccc(F)cc3C)c2-n2cccc2)cc1 | 1,907 |
COc1ccc(F)c(-c2nc(Cn3cnc(C4CC4)n3)c(C)o2)c1 | 1,908 |
O=C1OC(c2ccccc2Br)=N/C1=C\c1ccc(I)o1 | 1,909 |
CC(C)Nc1nc2c(s1)c(=O)[nH]c1c2sc2nc(C(F)F)cc(C3CC3)c21 | 1,910 |
COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC | 1,911 |
O=C(Cc1ccccc1)NCCNC(=O)c1c(F)cccc1Cl | 1,912 |
O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O | 1,913 |
Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ncc1[N+](=O)[O-] | 1,914 |
CC(C)(C)OC(=O)N1CCC(CNc2cc(Cl)ncc2I)CC1 | 1,915 |
Cc1ccccc1COC(=O)N1CCN(CCN)CC1 | 1,916 |
Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C(=O)Cn1ccc(=O)[nH]c1=O)C2 | 1,917 |
CC(NC(=O)Cn1cnnn1)c1ccc(F)cc1 | 1,918 |
O=C(c1cnc(Nc2ccc(N3CCCC3)cc2)nc1)N1CCc2ccccc2C1 | 1,919 |
O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)NCc1ccc(Cl)cc1 | 1,920 |
Cc1ccc(-c2nc3ccccc3n2C)c(O)c1 | 1,921 |
Cc1nc(C(C)C)oc1C(=O)N1CCC(OC2CCOC2)CC1 | 1,922 |
N#Cc1c([N+](=O)[O-])ccc(Cl)c1F | 1,923 |
CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br | 1,924 |
CC1CC1C(=O)N1CC(F)(CO)C1 | 1,925 |
CCC(O)CC(=O)Nc1ncc(C2(O)COC2)s1 | 1,926 |
COc1ccc(-c2ccnc(NC3CCN(C4CCOCC4)C3=O)n2)cc1 | 1,927 |
C=CCN1C(N)=NCC1c1ccc(Br)cc1Cl | 1,928 |
CC(=O)Nc1ccc2c(c1)CN(C(=O)[C@@H]1C[C@H]3CC[C@@H]1O3)CC2 | 1,929 |
CCN(CC(=O)O)C(=O)C1CCC(=O)NC1 | 1,930 |
CSc1ccc(C2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc1 | 1,931 |
COC(=O)c1cc(Cl)c(F)cc1[N+](=O)[O-] | 1,932 |
CC1(C(=O)O)CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1 | 1,933 |
CCc1nc(C)sc1-c1nnc(NC(C)=O)o1 | 1,934 |
CCCc1cc(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12 | 1,935 |
CCN(C)CC1CCN(C(=O)C2CCN(c3ccc(C)cn3)CC2)C1 | 1,936 |
CCOc1ccc(NC(=O)N2CCCC(c3n[nH]c(C4CCCCC4)n3)C2)cc1 | 1,937 |
Cc1ccccc1C1(C(=O)N2CCCC(S(N)(=O)=O)C2)CCCCC1 | 1,938 |
Clc1ccccc1-n1cc(CCBr)cn1 | 1,939 |
CCC1CCN(c2ncc(CO)cc2Cl)CC1 | 1,940 |
CNC(C)c1ccc(Br)cc1OCCC(F)(F)F | 1,941 |
CCOc1ccccc1C(=O)Cc1nccn1C | 1,942 |
COc1ccc(Br)cc1NCCC1CCCCC1 | 1,943 |
COc1ccc(/C=C/C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC | 1,944 |
N#Cc1ccc(SC2CCCCC2)cc1[N+](=O)[O-] | 1,945 |
Cc1nnc(CNCCCC(F)(F)F)n1C | 1,946 |
Cc1cc(C(=O)O)cc(-n2cc(Cl)cn2)n1 | 1,947 |
COc1cccc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c1 | 1,948 |
Fc1ccccc1N1CCN(c2ncc(-c3cnccn3)c(-c3ccco3)n2)CC1 | 1,949 |
Cc1ccc(S)cc1C(=O)N(C)C | 1,950 |
O=C(NCC(c1ccc(F)cc1)N1CCOCC1)C1CC12CCNCC2 | 1,951 |
COCCNC(=O)c1nc(C(=O)NCC2CCCO2)n2ccccc12 | 1,952 |
O=C(CCOc1ccccc1)NCC(c1ccccc1Cl)N1CCOCC1 | 1,953 |
CCCC1CN(c2cc(Cl)cc(Cl)c2)CCN1 | 1,954 |
COc1cc(S(C)(=O)=O)c(Cl)cc1I | 1,955 |
COC(=O)C1CN(S(=O)(=O)Cl)C1 | 1,956 |
N#Cc1ccc(CCl)cc1CCC=O | 1,957 |
CN(C)C1(C(=O)Cc2cncs2)CCCCC1 | 1,958 |
CCOc1ccccc1NC(=O)Cn1cc(OC)c(=O)cc1CN1CCC(C)CC1 | 1,959 |
Cc1ccccc1-n1ncc(C(=O)N2CCCC(NCCO)C2)c1C | 1,960 |
O=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1ccc2ccccc2c1 | 1,961 |
CCc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc([N+](=O)[O-])cc2)cc1 | 1,962 |
CC(N)C1CN(c2ncnc3c2cnn3C)CCO1 | 1,963 |
O=C1N2CCCN2C(=O)C12CCCNC2 | 1,964 |
O=C(c1cccc(I)c1)N1CCC1 | 1,965 |
Cc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccc(C)c(S(=O)(=O)N3CCCCC3C)c2)ccc1=O | 1,966 |
O=C(O)c1ccc2c(I)c[nH]c2n1 | 1,967 |
CC1CC(NS(=O)(=O)Cc2ccc(F)cc2)CCN1 | 1,968 |
CN(C)S(=O)(=O)c1ccc(N2CC(C(=O)NCc3ccncc3)CC2=O)cc1 | 1,969 |
COc1ccc2c(c1)C(NC(C)=O)C(=O)N2CC1COc2ccccc2O1 | 1,970 |
O=C(CCc1cc2c(cn1)[nH]c1ccccc12)Nc1ccc(F)c(F)c1F | 1,971 |
CC1(Cn2cc(N)cn2)CCNC1=O | 1,972 |
COc1cccc(CC(=O)NCC2(C(=O)O)CC2)c1 | 1,973 |
COc1cc(NC2CCCOC2)ccc1N | 1,974 |
CC(C)Oc1ccc(S(=O)(=O)NCCN2C(=O)CNC2=O)cc1 | 1,975 |
Cc1nn(Cc2nc(-c3ccccc3)oc2C)c(C)c1[N+](=O)[O-] | 1,976 |
CC1(c2cccc3ccccc23)NC(=O)N(CCn2cncn2)C1=O | 1,977 |
CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)C1/N=N/c1ccc(C(=O)c2ccccc2)cc1 | 1,978 |
Cc1cccc(C)c1NC(=O)CNc1ccccc1OC(C)C | 1,979 |
CC(=O)N(c1cccc(Cl)c1)c1nc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cs1 | 1,980 |
O=C1CCC2(CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)N1 | 1,981 |
CSC(C)(C)C(N)c1cncnc1 | 1,982 |
O=C(O)c1cc(-c2ccc(F)cc2)nn1-c1cccc(Cl)c1 | 1,983 |
Cc1nn2c(=O)/c(=C/c3cccc(Br)c3)sc2nc1=O | 1,984 |
CC1CN(CC(=O)C(C)C)CC(C)(C)O1 | 1,985 |
COc1c(Br)cc(C(N)=O)cc1C(F)(F)F | 1,986 |
CNCc1ccc(SCCO)nc1 | 1,987 |
CCc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)NC2CCCC2)CCCC4)cc1 | 1,988 |
COC(=O)c1cnc(OC(F)(F)F)c(CBr)c1C(F)F | 1,989 |
COc1cc(F)cc(F)c1C | 1,990 |
CC1CCC(C#N)(C(O)c2cc(Cl)cs2)CC1 | 1,991 |
CCOC(=O)c1ccnc(Sc2nccs2)c1N | 1,992 |
Cc1ncc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)o1 | 1,993 |
CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)NCC(C)O | 1,994 |
Cc1cc2occ(CC(=O)N3CCCC(C4CCNC4)C3)c2cc1C | 1,995 |
Cc1ncc(C(=O)N2CCOC(c3cccc(N(C)C)n3)C2)cn1 | 1,996 |
CNc1cc(Sc2cc(C)nn2C)nc(N)n1 | 1,997 |
Cc1c(CC(=O)N2CCCC(C)(C(=O)O)C2)nnn1-c1ccccc1 | 1,998 |
CCN1CCC(CNc2ncccc2OC)CC1 | 1,999 |
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