smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCc1ccc(-n2nc(N3CCC(C(=O)Nc4cc(Cl)c(OC)cc4OC)CC3)ccc2=O)cc1 | 11,900 |
Brc1ccc(CC2(CNC3CC3)CC2)cc1 | 11,901 |
N#CC(=Cc1cc2cc(F)ccc2o1)C(=O)O | 11,902 |
COCC(=O)N1CCc2[nH]cnc2C12CCN(c1ccc(Cl)cn1)CC2 | 11,903 |
Cc1c(NC(=O)c2ncc(Cl)cn2)cnn1C1CCCC1 | 11,904 |
Cn1c(=O)n(CC(=O)Nc2ncccc2O)c2ccccc21 | 11,905 |
CC(C)OC1CCCN(C(=O)Nc2cc3ccccn3n2)C1 | 11,906 |
Cc1cnc(N2CCC(CC(=O)O)C2)nc1 | 11,907 |
CC(C)(CCO)N1CCCC1=O | 11,908 |
C=CCn1cnnc1SCc1c(F)cccc1Cl | 11,909 |
O=C(COc1ccccc1-c1nnc(-c2ccccc2)o1)Nc1ccccc1C(F)(F)F | 11,910 |
CCOC(=O)c1cc(CCl)cc([N+](=O)[O-])c1F | 11,911 |
O=C(CN1CCN(Cc2cc3c(cn2)OCCO3)CC1)N1CCCCC1 | 11,912 |
Cc1cc(C(=O)NCc2ccccc2F)nc(N2CCC(C)CC2)n1 | 11,913 |
NNC(=O)CCCCCOc1cccc(Br)c1 | 11,914 |
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)C=Cc1cc(Br)ccc1F | 11,915 |
CC(C)(C)Cc1ccc(CC#N)cc1 | 11,916 |
CNC(=NN)c1ccc(Cl)c(F)c1 | 11,917 |
Cc1c2c(=O)n(-c3ccccc3)[nH]c2cc(=O)n1CCc1c[nH]c2ccccc12 | 11,918 |
Cc1ccc(NC2=NCCCCC2)c(F)c1 | 11,919 |
N#Cc1nc(-c2ccc3ccccc3c2)oc1N | 11,920 |
CC(C)c1cc(C(=O)N2CCCCC2CCc2ccccn2)no1 | 11,921 |
CCCc1n[nH]/c(=N/C(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(OC)cc2)s1 | 11,922 |
CCCC(CCc1ccn(C2CCCC2)n1)NC | 11,923 |
CCCCC(CC)CN1CCC(=O)C(C(=O)OC)C1 | 11,924 |
CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12 | 11,925 |
CCc1cc(C(F)F)c(OC(F)F)cc1C(C)=O | 11,926 |
CN1CCN(S(=O)(=O)c2cccc(C(=O)NCC3(N4CCOCC4)CCCCC3)c2)CC1 | 11,927 |
CCOc1cc(C#N)c(B(O)O)cc1C | 11,928 |
CNC(c1csc(I)c1)c1ccc(F)c(C)c1 | 11,929 |
CCCCOCCCNC(=S)Nc1ccc(Br)cc1C | 11,930 |
CCCCNC(=O)CCC1N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N2C1=O | 11,931 |
CN1C(=O)/C(=N\Nc2nnc3c(n2)[nH]c2ccccc23)c2cc(Br)ccc21 | 11,932 |
CCC(NC(=O)C(C)n1nnc(-c2ccccc2)n1)C(=O)O | 11,933 |
Cc1ccccc1CSc1nnc(-c2ccccc2Cl)o1 | 11,934 |
CN1C(=O)Cc2ccc(O)cc21 | 11,935 |
CCc1ccc2nccc(N3CCC(C(=O)O)CC3)c2c1 | 11,936 |
O=C(N[C@H]1C[C@H](C(=O)N[C@H]2C[C@H]3CC(C(=O)O)C[C@H]32)C1)OCC1c2ccccc2-c2ccccc21 | 11,937 |
CC#CCN(CCC)C1CCC(N)CC1 | 11,938 |
CCC(CCl)Nc1ncc(Cl)cn1 | 11,939 |
N#CCN(CC#N)CC1(CS)CCCCCC1 | 11,940 |
COc1c(C#N)c(C(F)(F)F)nn1C | 11,941 |
CC1CN(c2cc(Oc3cccc(Cl)c3)ncn2)CCN1C(=O)CCc1ccccc1 | 11,942 |
COCc1cccc(CC(=O)N2CCC(c3nccc(C)n3)CC2)c1 | 11,943 |
COc1ccc(C)cc1S(=O)(=O)Nc1cccnc1 | 11,944 |
O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1Cl | 11,945 |
COc1ccc(Cl)cc1S(=O)(=O)NCCN(CC1CCCO1)C(C)=O | 11,946 |
COc1ccc(N2C(=O)/C(=C/Nc3c(C)n(C)n(-c4ccccc4)c3=O)C(O)=NC2=S)cc1 | 11,947 |
CCOc1cc(OCC)c([N+](=O)[O-])cc1/C=N\n1c(S)nnc1Cc1cccs1 | 11,948 |
COc1cc2ncn(CC(=O)N[C@@H](C)C(=O)Nc3nc4ccc(C)cc4s3)c(=O)c2cc1OC | 11,949 |
CC(C)C[C@@H]1N[C@H](C(=O)NC2CC2)Cc2cn(Cc3ccccn3)c3cccc1c23 | 11,950 |
COc1ccc(Cn2c(=O)cc(Cl)[nH]c2=O)cc1 | 11,951 |
O=C(O)C1(c2ccc(F)c([N+](=O)[O-])c2)CC1 | 11,952 |
CCCCC(N)C(=O)NC(C)c1ccccc1C | 11,953 |
NC[C@@H](O)c1ccc(SC(F)(F)F)cc1 | 11,954 |
O=C(NCc1ccnc(-n2cccn2)c1)NC1CCCn2nccc21 | 11,955 |
N#Cc1c(C(F)(F)F)ccc(C(=O)O)c1CN | 11,956 |
CN(C)NC(=O)C1(N)CCCC1 | 11,957 |
O=C(O)c1ccccc1OCC1CCOC1 | 11,958 |
O=C(COC1CCC1)c1ccccc1Cl | 11,959 |
CN(CCNc1ncnc2c1cnn2C)C1CC1 | 11,960 |
CC(=O)NC1(C(=O)N2CC(C)C(N(C)C)C2)CCCCC1 | 11,961 |
O=C(c1cccnc1N1CCOCC1)N1CCOCC1 | 11,962 |
Cc1ccc(F)c(Oc2nc(C(=O)O)co2)c1 | 11,963 |
CCNCc1nnc(-c2cc(C)c(Br)s2)o1 | 11,964 |
Cc1[nH]cnc1C(=O)NCC1(C)CC1(Cl)Cl | 11,965 |
N#CCNc1ccc(F)cc1Cl | 11,966 |
CNC(c1cccc(Cl)c1Cl)C(C)(C)N(C)C | 11,967 |
CCOc1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)c(F)c2)cc1OCC | 11,968 |
CCC1CCCC1NC(=O)NC1CCOC2(CCCCC2)C1 | 11,969 |
Cc1ccccc1C(CC(=O)O)NC(=O)Cn1cc(C2CC2)nn1 | 11,970 |
O=C(O)CCCC(=O)N1Cc2ccccc2-c2ccccc2C1 | 11,971 |
CC(O)(CNC(=O)Nc1cc(C(F)F)ccc1Cl)C(=O)O | 11,972 |
COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O | 11,973 |
CCN(CC)S(=O)(=O)c1cccc(C(=O)NCCNC2CCCCCC2)c1 | 11,974 |
Cc1cncc(CNc2ccc3c(c2)NC(=O)NC3)c1 | 11,975 |
CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCCOc3ccccc3Cl)SC2=S)cc1 | 11,976 |
CCC1CN(C(=O)C(C)(N)C(F)(F)F)CCN1C | 11,977 |
COc1ccc(OCC(O)CN(Cc2ccco2)Cc2cccs2)cc1 | 11,978 |
CCc1cc(=O)oc2c(CN(C)C)c(O)ccc12 | 11,979 |
Cc1ccnc(NCc2nccs2)n1 | 11,980 |
CCOCCN(C)c1cc(N)ccc1C(N)=O | 11,981 |
Fc1ccc(-c2csc(N3CCCC(C4CCNC4)C3)n2)cc1 | 11,982 |
CC(Sc1nnc2sc3ccccc3n12)C(=O)O | 11,983 |
Cc1nc(C)c(C(C)N(C)C(=O)C2CN3CCN2CC3C)s1 | 11,984 |
CCCc1nccn1CC(NCC)C(=O)O | 11,985 |
Cn1cnnc1CCn1ccnc1-c1ccc(C#CCO)s1 | 11,986 |
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(N(CC)CC)cc3)C2c2ccc(C(C)C)cc2)cc1 | 11,987 |
O=C(/C=C/Nc1ccc(Cl)cc1F)c1ccc(F)cc1 | 11,988 |
CCN1CC(C)N(C(=O)NC2CCN(C3CCCC3O)CC2)CC1C | 11,989 |
CCCn1c(C)cnc1CC1CCCN(C(=O)Cc2ccccc2)C1 | 11,990 |
Cc1nc2ccccc2c(C)c1C(=O)NCc1cccnc1N(C)C | 11,991 |
CCCCCC/C=C/C=C/CCCCCCCC(=O)OC | 11,992 |
COC(=O)c1c(OC(F)(F)F)ccc(C=O)c1C(F)(F)F | 11,993 |
CC(C)n1ncnc1CN(c1cccc(CO)c1)C1Cc2ccccc2C1 | 11,994 |
C=CCn1c(SCc2cccc(C(=O)NC3CC3)c2)nnc1-c1ccco1 | 11,995 |
CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Br)c1OC(C)=O | 11,996 |
CCOCCNC1CCC(C)(C)CC1 | 11,997 |
CCOC(=O)Nc1cccc(OS(=O)(=O)c2ccccc2Cl)c1 | 11,998 |
Cc1cccc(N2CCN(C(=S)Nc3nc(C)cs3)CC2)c1 | 11,999 |
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