smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCOc1ccc2c(c1)C(NC(=O)C1(c3ccccn3)CC1)CCO2 | 9,900 |
CC(C)OC(=O)C(C)CNC(=O)C1CCCCN1 | 9,901 |
Cc1cc(CN(C)C)cc(NC2CC(C)n3ncnc32)c1 | 9,902 |
O=[N+]([O-])c1ccc(Cl)cc1NCC1CCCC1 | 9,903 |
O=C(Nc1ccc(Oc2ccccc2)cc1)c1cnc(NCc2ccco2)nc1 | 9,904 |
CC(Nc1cc(C(=O)Nc2ccc(N(C)C)cc2)ccn1)c1ccccc1 | 9,905 |
Nc1cc(NCC2OCCc3ccccc32)ncn1 | 9,906 |
CCN(C(=O)CCN1CCOC1=O)c1ccccc1 | 9,907 |
O=C(NCCc1c2c(cc3c1OCC3)OCC2)Nc1cccc(Cl)c1 | 9,908 |
CNc1cc(NCCS(C)(=O)=O)ccn1 | 9,909 |
c1ccc2oc(SCc3cn4ccsc4n3)nc2c1 | 9,910 |
COC(=O)c1ccccc1C[C@@H](C)N | 9,911 |
CN(CC(=O)NCCN)Cc1ccco1 | 9,912 |
CCCCc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3 | 9,913 |
CN(C)c1cccc(NC(=O)C(=O)NCC#N)c1 | 9,914 |
COC1(CNC(=O)N2CCNC2=O)CCSCC1 | 9,915 |
O=C(NC[C@H]1C[C@H]1C(=O)NC1(C(=O)O)CCOC1)OCC1c2ccccc2-c2ccccc21 | 9,916 |
CC(C)n1nc(-c2nnc(-c3cccc(Br)c3)[nH]2)c2ccccc2c1=O | 9,917 |
COCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S | 9,918 |
CCC(CNc1ncnc2c1cnn2CCO)c1ccccc1 | 9,919 |
CN1CCOC(CCNC(=O)NC(C)(C)C)C1 | 9,920 |
COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(NC(C)=O)c1 | 9,921 |
O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C2CCCCC12 | 9,922 |
COc1cc(C(=O)Cl)cc(OC(F)(F)F)c1C(F)(F)F | 9,923 |
COc1ccc(C(C)(C)NS(=O)(=O)c2ccc(C)cc2C)cc1 | 9,924 |
CCOc1ccc(C(=O)N2CCNC(C)C2)cc1OCC | 9,925 |
Cc1ccc(OCC(C)NC(=O)N(C)CC2(CO)CCOCC2)cc1 | 9,926 |
CN(C)CCn1nccc1C(=O)N(C)Cc1ccc2c(c1)OCCO2 | 9,927 |
COCC(C)Oc1c(N)cccc1C(=O)OC | 9,928 |
Cc1cc(CNS(=O)(=O)c2ccc(Cl)cc2)c(C)n1C | 9,929 |
CCC(C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(=O)c1cccs1 | 9,930 |
CC(NC(=O)Cn1ccnc1-c1ccccn1)c1ccc(Cl)cc1Cl | 9,931 |
O=c1[nH]c2cc(Br)ccc2cc1C(F)(F)F | 9,932 |
CC(=O)Nc1ccc(C)cc1S(=O)(=O)NCc1ccc2c(c1)N(C(=O)c1ccc(Cl)cc1)CC2 | 9,933 |
Fc1cccc(F)c1-c1nnc(I)s1 | 9,934 |
Cc1ccc(NC#N)cc1 | 9,935 |
O=C(Cl)c1ccc(Br)c(I)c1C(F)(F)F | 9,936 |
C=CCNc1cnnc(Nc2ccc(OC)cc2)n1 | 9,937 |
CSc1ccc(C(F)(F)Cl)cn1 | 9,938 |
Cc1c(C(=O)NCc2ccc(F)cc2Cl)cnn1-c1ccc(-c2nc(C(C)C)no2)cn1 | 9,939 |
COC(OC)C1CCNc2ccnn21 | 9,940 |
COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCCCOc2ccccc2C)C(=O)CO3)c1 | 9,941 |
C=CCNC(=O)c1ccc(-n2cnc(C(=O)O)c2)cc1 | 9,942 |
Nc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1Cl | 9,943 |
COCCN=C1NC(=O)C(CC(=O)NCc2ccccc2)S1 | 9,944 |
CCCC(=O)c1ccc(C)cc1 | 9,945 |
CCOC(=O)Cc1csc(NC(=O)c2cccnc2Sc2cc(C)ccc2C)n1 | 9,946 |
O=C1c2ccccc2NC(c2ccsc2)N1c1ccc2c(c1)OCO2 | 9,947 |
COCC1(C(N)=O)CCCN1CC=Cc1ccccc1OC | 9,948 |
CC1CCN(C(=O)CN2C(c3ccc(Cl)cc3)=CC(c3ccccc3)n3nnnc32)CC1 | 9,949 |
CN(CC(=O)O)c1nsc2ccccc12 | 9,950 |
COc1ccc(N2CCN(c3cnnc(NC(C)c4ccccc4)n3)CC2)cc1 | 9,951 |
Nc1cc(NC2CCOC2)nc(N)n1 | 9,952 |
N#Cc1cccc(NC(=O)N2CC3(CCOCC3)[C@@H]3CCC[C@@H]32)c1 | 9,953 |
CN1CCc2cc(C(CNC(=O)C3CCCC3)N3CCOCC3)ccc21 | 9,954 |
COC1(C(=O)N2CCCC(O)(C(=O)O)C2)CCCCCC1 | 9,955 |
CCNC(=O)C(C)NC(=O)NC1CCCCC1C | 9,956 |
CCOc1ccc(-c2[nH]c(=O)sc2CN(C)C2CCCCC2)cc1 | 9,957 |
Cc1ncsc1CCN(C)C(=O)CC1CCc2ccccc21 | 9,958 |
CCC(CC)C(=O)Nc1cnccc1OC | 9,959 |
CC1CCn2c(C(C)C)nc(CCl)c2C1 | 9,960 |
COc1c(C)cccc1CC(=N)N | 9,961 |
Cc1cc(S(=O)(=O)N2CCN[C@@H](C(C)C)C2)sc1C | 9,962 |
CCS(=O)(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)(c2ccccc2)CC1 | 9,963 |
CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC1(C)C(=O)O | 9,964 |
CCC1CN(C)CCCN1S(=O)(=O)c1ccnc(C)c1 | 9,965 |
O=C(NC1CCNC1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F | 9,966 |
Cc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccccc4)n3)cc2)c(C)c1 | 9,967 |
O=C(Nc1cccc([N+](=O)[O-])c1)NC1CCN(Cc2ccncc2)CC1 | 9,968 |
CCc1nc2ccc(C)cn2c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 | 9,969 |
CCOC(=O)c1ccc(NC(=O)C(=O)Nc2cccc(C)c2)cc1 | 9,970 |
CCCC(Cl)CCCc1ccc(Br)s1 | 9,971 |
Nc1ccc(OCCCn2ccc3ccc(O)cc3c2=O)cc1 | 9,972 |
CC1(C(=O)ON2C(=O)c3ccccc3C2=O)CCc2ccccc21 | 9,973 |
COCC1(C(=O)O)CCN(C(=O)COc2ccc(F)cc2Br)C1 | 9,974 |
O=S(=O)(C1CC1)N1CCOCC1c1nc(-c2ccccc2)no1 | 9,975 |
COCC(C)NCCCN1CCCC1 | 9,976 |
CC(O)(CN)CCN1CCN(S(C)(=O)=O)CC1 | 9,977 |
COCC(NC(=O)CCc1ncc(-c2ccccc2F)o1)C(=O)O | 9,978 |
Cc1c(C(=O)N2CCC(=O)C(C)C2)oc2c1C(=O)CCC2 | 9,979 |
CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(OC3CCCC3)cc2)CC1 | 9,980 |
CCc1ccc(NC(C)=O)cc1Nc1ncnc2[nH]c(C)cc12 | 9,981 |
CCN1CCN(C(=O)c2cc3cccc(C)c3[nH]2)CC1 | 9,982 |
O=C1C(O)=C(c2ccc(Cl)c(Cl)c2)C(c2cccc(C(F)(F)F)c2)N1c1cccc2ccccc12 | 9,983 |
CCC1(COC)CC1CNC(C)(C)C | 9,984 |
Cc1nn(C)c(N2CCC(CN)CC2)c1C#N | 9,985 |
CCCN(CC1CC1)CC(F)(F)CN | 9,986 |
C=CCN1C[C@H](O)C[C@H]1c1n[nH]c(-c2ccccc2)n1 | 9,987 |
CC(C)(C)Nc1nc(N)nc(-n2cncn2)n1 | 9,988 |
CCCN(C1CC1)C1(CN)CCS(=O)(=O)C1 | 9,989 |
CCCNC(=O)c1ccc(-c2cccc(-c3cc[nH]n3)c2)nc1 | 9,990 |
CNC1(c2nccs2)CCCCC1 | 9,991 |
COc1ccc(N2CCN(C(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)CC2)cc1 | 9,992 |
Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cccc(Cl)c3Cl)c2n1 | 9,993 |
CCn1ccc(=O)n(Cc2nc(-c3ccsc3)no2)c1=O | 9,994 |
Cc1ccc2c(Cl)c(C(=O)N(Cc3ccccc3F)C3CCS(=O)(=O)C3)sc2c1 | 9,995 |
Cc1ccc2nc(CN3CC4CN(C(=O)C5CCOCC5)CC4(CO)C3)cn2c1 | 9,996 |
Cc1cccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 | 9,997 |
Cc1cc(C(N)=O)c(NC(=O)/C=C/c2ccc(C(C)C)cc2)s1 | 9,998 |
Cn1ccnc1C1(O)CN(C(=O)C=Cc2ccccc2)C1 | 9,999 |
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