smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cc1cc(NC(=O)C2CCC(=O)N(C)C2c2ccccc2)no1 | 2,900 |
O=C(CCc1cc(O)no1)N[C@H]1C[C@H](c2cc(N3CCCC3)ncn2)C1 | 2,901 |
CCCCOC1(C)CNC1 | 2,902 |
CCSc1cccc(NC(=O)N2CCC(C(C)O)C2)c1 | 2,903 |
CC1CC(C)CN(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)C1 | 2,904 |
CC(C(=O)O)c1ccc([N+](=O)[O-])cc1C(F)(F)F | 2,905 |
CC(=O)c1cccc(NC(=O)CN(C(C)=O)c2ccccc2)c1 | 2,906 |
Cc1ccc(CCNCc2cc3n(n2)CCCO3)cc1C | 2,907 |
CC(=O)Nc1cnn(-c2ccc(C(=O)N3CCC(c4nc5cc(F)ccc5[nH]4)CC3)cc2)c1 | 2,908 |
CC(C)N1CC(NC(=O)N2CCOC(Cc3ccccc3)C2)CC1=O | 2,909 |
CNC(=O)CNc1ccc2sccc2c1 | 2,910 |
CC(C)c1ccc(C(=O)N2CCC(c3nccs3)CC2)c(O)c1 | 2,911 |
CC(C)(C)NC(=O)N1CCN(CCN2C(=O)CSC2c2ccc(Cl)c(Cl)c2)CC1 | 2,912 |
O=C(Nc1ccc(CCN2CCOCC2)cc1)C1CC12CCNCC2 | 2,913 |
Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)c3)oc2cc1C | 2,914 |
O=C(Nc1ccccc1SC(F)F)c1cnn(-c2ccccc2)c1 | 2,915 |
NC(=O)C[C@H](NC(=O)c1ccc(=O)[nH]n1)C(=O)O | 2,916 |
O=C(NC1CCCCNC1=O)c1ccns1 | 2,917 |
CS(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)CC1 | 2,918 |
CC(C)c1cc(Br)ccc1OCCC(=O)O | 2,919 |
CCOc1ccc(C2C(c3cccc(OC)c3OC)=C(O)C(=O)N2c2ccccc2OC(C)C)cc1Cl | 2,920 |
Cc1nn(C)c(C)c1C(=O)NCCN(C1CCOCC1)C1CCCN(C(=O)C2CC2)C1 | 2,921 |
COc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccc(C)c(C)c2)C1c1ccc(C)o1 | 2,922 |
CCN1CCN(C(=O)NC2CCn3ccnc3C2)CC1=O | 2,923 |
CC1CCCC(O)(C2(N)CC2)C1 | 2,924 |
Cc1cc(C2CCCCN2C(=O)COc2ccccc2)[nH]n1 | 2,925 |
CC1(c2ccc(Cl)c(Cl)c2)CC(=O)OC1=O | 2,926 |
C=CCO[C@H]1[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](Oc2ccc(OC)cc2)[C@@H]1OCc1ccccc1 | 2,927 |
Cc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)NCC(C)c3ccccc3)cc12 | 2,928 |
CCOC(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)c([N+](=O)[O-])c1 | 2,929 |
CC(C1CC1)n1cc(NC(=O)C2CCC(NC(=O)C3CC3)CC2)cn1 | 2,930 |
CNS(=O)(=O)c1ccc(C(=O)NC(C(=O)O)c2ccccc2)o1 | 2,931 |
CCN(CC(N)=O)C(C)C#N | 2,932 |
Cc1noc(C)c1N(C)C(=O)c1cccc(Br)c1Cl | 2,933 |
CCC(C)Oc1c(N)cnc2ccccc12 | 2,934 |
OCCOCCOc1c(F)c(F)c(F)c(F)c1F | 2,935 |
Cc1nccnc1CCNC1CCc2c(Br)cccc21 | 2,936 |
CN(CCCCCO)Cc1cc(Br)cs1 | 2,937 |
Cc1cccc(N2CCN(C(=O)C3COC(=O)N3)CC2)c1 | 2,938 |
CCCOCCOCc1ccc(C#CCN)s1 | 2,939 |
CCc1cc(CC(=O)OC)cc(O)c1OC | 2,940 |
Cc1cc(C)c(NCC(=O)NCc2ccc(F)cc2)c(C)c1 | 2,941 |
O=c1oc(-c2ccc(F)cc2)nn1CN1CCCC1 | 2,942 |
CCC(C)C(C)NS(=O)(=O)c1cccc(CN)c1 | 2,943 |
COc1cc(N)c(CC#N)cc1OC(F)(F)F | 2,944 |
C=CC(C)(O)CC(=O)N1CCC(c2nn[nH]n2)C1 | 2,945 |
COC(C)c1c(C(=O)O)nnn1CCC1CCC1 | 2,946 |
O=C(CS(=O)Cc1ccccc1F)Nc1ccccc1F | 2,947 |
CSc1cccc(NC(=O)COC(=O)Cc2cccs2)c1 | 2,948 |
Cc1nn(C)c(CC2(C(=O)O)CCCS2)c1Br | 2,949 |
O=C(CCc1cc2ccc(F)cc2[nH]c1=O)N1CCc2ccc([N+](=O)[O-])cc21 | 2,950 |
Nc1cc(NCC2CCCO2)ccn1 | 2,951 |
CCOC(=O)C1=C(CN2CCN(C(=O)C3CCCC3)C(C)C2)N(CC)C(=O)NC1c1ccc(Cl)cc1 | 2,952 |
CCOc1c(OC)cccc1C1=C(O)C(=O)N(c2ccc(CC(=O)OC)cc2)C1c1cn(C)c2ccccc12 | 2,953 |
COc1ccc(CN2CCN(C)CC2)cc1C#N | 2,954 |
CCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2CC)cc1 | 2,955 |
COc1ccccc1CCNC(=O)CCC1CCCN1 | 2,956 |
O=C(NCc1ccccc1)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)o1 | 2,957 |
CCC(C)n1ncc(C(=O)N2CCC(N(C)Cc3nccc(N)n3)C2)c1C1CC1 | 2,958 |
CCNC(=O)c1cccc(C#CCN)c1 | 2,959 |
CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 | 2,960 |
CCN1CCN(C2=Nc3c(Cl)cc(Cl)c4cccc2c34)CC1 | 2,961 |
Cc1cnc(OCC2CCCCN2)nc1 | 2,962 |
Cc1c(C(=O)NCCc2nnc3n2CCCCC3)sc2ccccc12 | 2,963 |
COC(=O)c1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCO4)n2)cc1 | 2,964 |
CCc1c(C(=O)N2CCC(CNC)CC2)cnn1C(C)(C)C | 2,965 |
COc1cc(NC2CCCC2(C)C)ccc1Br | 2,966 |
CCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCC | 2,967 |
CC1CCN(C(=O)C2CCCN2C(=O)c2ccc3ccccc3c2O)CC1 | 2,968 |
O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(F)F)c2)cc1O | 2,969 |
CCNCc1occc1CN1CCCCC1CC | 2,970 |
O=C(c1sccc1S(=O)(=O)N1CCSCC1)N1CCCC1 | 2,971 |
CC1(C(=O)O)CCCN1C(=O)CCCc1cccs1 | 2,972 |
COC(=O)c1cccc(-c2nnn(CCCCC#N)n2)c1 | 2,973 |
O=C(c1cnc(NC2CC2)s1)N1CCC2OCCCC2C1 | 2,974 |
O=C(Cc1csc(-c2cccs2)n1)NCC1COc2ccccc2C1 | 2,975 |
Cc1ccc(C)c(N2N=C(C(=O)OC(C)C(=O)NC3CCCC3)CCC2=O)c1 | 2,976 |
CO[C@H]1C[C@@H](N(C)C(=O)c2ccc3nc(Cl)ccc3c2)C1 | 2,977 |
Cc1ccnn1CCCC(C)(N)C(N)=O | 2,978 |
O=C(O)C(Nc1ccccc1F)c1ccsc1 | 2,979 |
Cc1cccc(CS(=O)(=O)NCc2cc3cccc(C)c3[nH]c2=O)c1 | 2,980 |
Cc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1 | 2,981 |
CC(C)=CCNC(=O)N1CCC(O)CC(C)(C)C1 | 2,982 |
CN(CC1CCN(C)C1(C)C)C(=O)c1cncc(O)c1 | 2,983 |
COc1cccc(C2CCCN2S(=O)(=O)C2CN(C(=O)C3CCCC3)C2)c1 | 2,984 |
CCCc1nc(C)cc(N2CCn3nc(CCC(=O)NC4CC4)cc3C2)n1 | 2,985 |
CC1(C)Nc2ccccc2N(CC(=O)Nc2ccc(Nc3ccccc3)cc2)C1=O | 2,986 |
CC(Sc1ccccc1C(=O)NC1CCSc2ccccc21)C(=O)O | 2,987 |
CCNC(=O)CCSc1nnc(N)s1 | 2,988 |
COCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1 | 2,989 |
N#CCCc1cc(C(O)C(=O)O)ccc1Cl | 2,990 |
Brc1cc(CNCc2nnn[nH]2)cs1 | 2,991 |
CCn1ncc(NC(=O)Cc2ccc(C)c(F)c2)c1C | 2,992 |
CC(C)c1nc(C2CSCCS2)nc(N)c1Br | 2,993 |
Cc1cc2c(cc1S(=O)(=O)NC1C=CCCC1)OCO2 | 2,994 |
C[C@@H]1NCCC[C@@H]1n1cnnc1 | 2,995 |
CCCc1ncc(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)s1 | 2,996 |
Nc1ccc(F)cc1SCc1csc(C(=O)O)n1 | 2,997 |
CC(=O)Nc1ccc(NC2(c3nnnn3-c3ccccc3C)CCCCC2)cc1 | 2,998 |
CN(C(=O)CNC(=O)N1CCc2ccccc2C1)C1CCCCCC1 | 2,999 |
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