smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CC2CCCC2)[C@@H](O)[C@@H]1O | 8,900 |
COc1ccccc1NC(=O)c1ccnc(C(=O)NCc2ccc(F)cc2)c1 | 8,901 |
Cc1ccc(CC(=O)Nc2nc(C)c(C(F)(F)F)s2)cn1 | 8,902 |
COc1ccc(C(NC(=O)N2C[C@@H](F)[C@@H](F)C2)C2CC2)cc1 | 8,903 |
Cc1cc(=O)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nn1-c1ccc(Cl)cc1 | 8,904 |
CC(=O)NCCCNC(=O)c1sc2nnc(C(C)C)n2c1C | 8,905 |
Cc1cc[nH]c1C(=O)N1CCC(N(C)c2ccccc2)CC1 | 8,906 |
O=C(NCc1ccccc1CN1CCCC1)c1ccoc1 | 8,907 |
CCc1nc(C(=O)NC(C)(C)C(=O)O)nn1-c1c(Cl)cccc1Cl | 8,908 |
CC(C)NC(=O)CNS(=O)(=O)c1cccnc1Cl | 8,909 |
Fc1cccnc1CNC1CCc2ccc(Br)cc21 | 8,910 |
NS(=O)(=O)c1ncc([N+](=O)[O-])c(C(F)F)c1Br | 8,911 |
COCCNc1[nH]nc2c1CCC2 | 8,912 |
O=C(Cn1c(C2CC2)nc2ccccc21)N1CCSC1 | 8,913 |
CCCCc1ccc(NC(=O)CSCC(N)=O)cc1 | 8,914 |
CCOc1ccc(-c2noc(-c3nn(-c4ccc(C)cc4)c(=O)c4ccccc34)n2)cc1 | 8,915 |
CN(Cc1ccc(Cl)s1)C(C)(C)CN | 8,916 |
CON(C)S(=O)(=O)c1ccc(I)cc1 | 8,917 |
CC1(C)CCN(S(=O)(=O)N2CCCCCC2)CCS1=O | 8,918 |
CCC(C)(C)OC(CN)c1ccc(Cl)cc1 | 8,919 |
Cc1ccn(CC(=O)Nc2nc(C)nn2-c2ccc(F)cc2C)n1 | 8,920 |
CC1CCCC(C)C1NC(=O)c1ccc(N2CCCS2(=O)=O)cc1 | 8,921 |
O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(C(=O)c2cccs2)CC1 | 8,922 |
O=C(C1CCCC1)N1CCc2[nH]c(-c3ccc(F)cc3F)nc2C1 | 8,923 |
C=CCN(CC(=O)O)C(=O)NCc1c[nH]cn1 | 8,924 |
Cc1ccc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)c(=O)[nH]1 | 8,925 |
COC(=O)C(C)c1ccc[nH]1 | 8,926 |
c1ccc(-c2nc(N3CCN(c4ccccc4)CC3)nc(-n3ccnc3)n2)cc1 | 8,927 |
Cc1ccc(C(Cc2ccsc2)NCc2ccc(N3CCOCC3)cc2C)nc1 | 8,928 |
CCCN(Cc1nnc(-c2ccco2)o1)C(=O)C=Cc1ccc(-n2ccnc2)cc1 | 8,929 |
CN1CCCC(CNCC(N)C(=O)O)C1 | 8,930 |
Fc1ccccc1CCNc1cc(Nc2ccc(F)c(F)c2F)ncn1 | 8,931 |
N#Cc1[nH]ncc1NC(=O)C1(Cc2ccccc2Cl)CC1 | 8,932 |
CCc1ccc(Cn2ccc(CNC)c2)s1 | 8,933 |
O=C(NCCO)N1CCCc2ccccc21 | 8,934 |
O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC1C[C@@H]2COC[C@@H]2O1 | 8,935 |
Cc1ccc2cc(CCNS(=O)(=O)c3ccccc3)c(=O)[nH]c2c1 | 8,936 |
CCOC(=O)c1nc(N2CCN(c3ccc(Cl)cc3)CC2)c2c(C)noc2n1 | 8,937 |
O=C(c1cccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c1)N1CCN(c2cccc(Cl)c2)CC1 | 8,938 |
COCC1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1 | 8,939 |
CCc1ccc(CN(Cc2cccnc2)C(=O)C=Cc2ccc(N(C)C)cc2)cc1 | 8,940 |
Clc1ccccc1-c1nc(Cc2ccccc2)no1 | 8,941 |
O=C(c1ccccn1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 | 8,942 |
CCC(C)(CBr)CCCSC | 8,943 |
C1=C(CCNc2nccc(NCc3cccnc3)n2)CCCC1 | 8,944 |
Cc1ccc2[nH]cc(CN3C[C@@H](c4ccccc4F)[C@@]4(CCCC(=O)N4)C3)c2c1 | 8,945 |
COc1cccc(CCNc2cc(Nc3cccc(OC)c3)nc(C)n2)c1 | 8,946 |
CCN(C(=O)C(=O)NCCc1ccc(OC)cc1)C1CCS(=O)(=O)C1 | 8,947 |
COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN(C)c1ccccc1 | 8,948 |
CCCCOc1cccc(C2=C(O)C(=O)N(c3ccc(OCC)c(OCC)c3)C2c2ccc(OCCC)cc2)c1 | 8,949 |
COc1nnccc1NC(=O)c1cccc(Br)c1 | 8,950 |
CC1C(=O)NCCN1Cc1cc(Cl)ccn1 | 8,951 |
CC(=O)N(Cc1noc(C2CC2)n1)C1CCN(CC2CCOCC2)C1 | 8,952 |
Cc1cc(C)c(NC(=S)Nc2ccc(F)cc2)c(Cl)c1 | 8,953 |
Cc1c(S(=O)(=O)NCCc2c[nH]c3cc(F)c(Cl)cc23)cnn1C | 8,954 |
COC(=O)c1ccc(CN2CCC(NCC3CC3)CC2)o1 | 8,955 |
O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(N3CCCCC3)nn2)CC1 | 8,956 |
Cc1ccc(C)c(C2CCCN2C(=O)NCc2ccon2)c1 | 8,957 |
Cc1c(C(=O)NCC(C)c2ncon2)sc2ccc(F)cc12 | 8,958 |
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(C)c3C)cc2)cc1 | 8,959 |
CC1=C(C)C(=O)N(CCC(=O)NCc2nnc3n2CCCC3)C1=O | 8,960 |
CNC(C1=CCCO1)c1c[nH]nn1 | 8,961 |
Cc1ccc(NC(=O)c2ccc(Nc3ccc(N(C)C)cc3)nc2)cc1Cl | 8,962 |
C=CCNC(=O)NCCOc1cccc(OC)c1OC | 8,963 |
CN(C)c1nc2sc(C(=O)NC3CCCC3CN)cc2s1 | 8,964 |
Cc1ccc(C(C)C)cc1CN1C(=O)C(O)(CC(=O)c2cccc3ccccc23)c2cc(Br)ccc21 | 8,965 |
CC(C)(C)OC(=O)Nc1ncc(C2(CN)CCC(F)(F)CC2)cn1 | 8,966 |
CN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCC(C)(C)CC1 | 8,967 |
CC1CN(C(C)CF)CCC1=O | 8,968 |
CCOCc1nc(N)cc(Sc2cnccn2)n1 | 8,969 |
O=C(NCCc1c[nH]c2cc(Cl)ccc12)C1CCOc2ccccc21 | 8,970 |
C=CCNN=C1CCOC1C | 8,971 |
CC(=O)NC1(C(O)c2cccc(F)c2F)C(=O)N(C)c2ccccc21 | 8,972 |
CC[C@@H](C(=O)Nc1cccc(NC(=O)C(C)OC)c1)N(C)C | 8,973 |
Cc1ccc(CN2C(=O)c3cc4ccc(C)cc4n3CC2(C(=O)NC2CCCCCC2)c2ccccc2)cc1 | 8,974 |
CC(C)N(Cc1ccccc1)c1ccnc(Nc2cccc(Br)c2)n1 | 8,975 |
Cn1cc(C(F)(F)F)c(=O)n(Cc2nnc(C3CC3)o2)c1=O | 8,976 |
CC(C)C(N)CCN(C)S(=O)(=O)Cc1ccccc1 | 8,977 |
Cc1cc2c(cc1S(=O)(=O)N1CCCC(C(=O)Nc3ccc(F)cc3)C1)OC(C)C(=O)N2 | 8,978 |
COc1cccc(-c2csc(/C(C#N)=C/c3ccc(C)o3)n2)c1 | 8,979 |
CCc1ccccc1NC(=O)c1cc(C)nc(NCc2ccccc2Cl)n1 | 8,980 |
CNCCNC1(C)CCOC1 | 8,981 |
COC(=O)c1ccc(NC(=O)c2cnc(Nc3ccc(F)cc3)cn2)cc1 | 8,982 |
Cc1cc2oc(=O)cc(CN3CCC(C(=O)N(C)C)CC3)c2cc1C(C)C | 8,983 |
CCOc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)Nc1cccc(C)n1 | 8,984 |
C#CCN(C)C[C@@H]1CNC[C@H]1C | 8,985 |
Cc1ccoc1C(=O)NC1CCC(=O)NC1=O | 8,986 |
O=C(CC1CCCO1)N1CCN(CCNS(=O)(=O)c2ccccc2)CC1 | 8,987 |
CC(C)n1cc(C2=CCCN(C(=O)N[C@@H]3CCCOC3)CC2)nn1 | 8,988 |
CC(CN(C)C(=O)NCc1ccoc1)C(=O)O | 8,989 |
CCOc1cc(S(=O)(=O)NC(C)c2nncn2C(C)C)ccc1Cl | 8,990 |
CCCC(NC(=O)Cc1ccccc1O)C(=O)O | 8,991 |
C[C@H](NC(=O)NCC1CN(C)CCN1C)C(=O)N1CCCC1 | 8,992 |
CC1CCc2n[nH]cc2C1C(=O)N[C@@H]1C[C@H]1c1ccn(C)n1 | 8,993 |
COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O | 8,994 |
Cc1cc(C(C)(C)c2cc(C)n(CC3CCCO3)c2C)c(C)n1CC1CCCO1 | 8,995 |
Cc1nc(CC(N)=O)sc1CN | 8,996 |
COC(=O)Cc1cc(CCl)c(C#N)cc1F | 8,997 |
C=CC(=O)Nc1ccc(NS(=O)(=O)CC)cc1 | 8,998 |
CC(CC1CC1)Nc1ncc([N+](=O)[O-])cc1C#N | 8,999 |
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