smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
NC1(C(=O)c2sccc2Br)CCCC1 | 5,900 |
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)c(=O)n2C1c1ccc(N(C)C)cc1 | 5,901 |
O=C(CCNC(=O)c1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCCO2 | 5,902 |
Cc1ccc(N)cc1S(=O)(=O)NCc1c[nH]cn1 | 5,903 |
CC(CNc1ccc([N+](=O)[O-])cc1)NS(C)(=O)=O | 5,904 |
CNc1ncccc1C(=O)N1CCc2ccccc21 | 5,905 |
CCOC(=O)CCn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(C)cn23)n(C)c1=O | 5,906 |
CCCC(O)C(=O)Nc1ccc(F)c(F)c1C | 5,907 |
CC(C)(C(=O)N[C@H]1C[C@@H](C(=O)O)C1)c1ccccc1Cl | 5,908 |
CC(NS(=O)(=O)c1cnnn1C)C(=O)N1CCCCC1C | 5,909 |
CC1COCC1c1nnc(Cl)s1 | 5,910 |
Cc1nn(C)c2ncc(S(=O)(=O)N3CCOCC3c3cccc(F)c3)cc12 | 5,911 |
COc1ccc(C)c2c1N(C(=O)Cn1cc([N+](=O)[O-])nc1C)CCC2 | 5,912 |
CCn1nc(C)c(N)c1C(=O)OCC1CCCC1 | 5,913 |
O=C(c1nc2ccccc2s1)C1CCN(C(=O)c2cc[nH]n2)CC1 | 5,914 |
CCNC(=O)c1csc(-c2ccccc2OCc2ccc(Cl)c(Cl)c2)n1 | 5,915 |
CCc1nc(COc2cc(Cl)ccc2C#N)cs1 | 5,916 |
CNCC(=O)NCCN1CCCCC1 | 5,917 |
Cc1cc(C)c2c(n1)sc1c2ncn2nc(Cn3cc(Cl)cn3)nc12 | 5,918 |
CCCC(C)(CN)CN1CCC(C(C)(C)C)C1 | 5,919 |
COc1ccc(OC2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 | 5,920 |
C/N=C(/Nc1cccc(C(F)(F)F)c1)c1ccncc1 | 5,921 |
CC(NC1CCCCC1C)c1ccc(=O)[nH]n1 | 5,922 |
Cc1ccc(S(=O)(=O)NCCOc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 | 5,923 |
CCOc1cc(C2=C(O)C(=O)N(c3ccccc3)C2c2cc(Cl)c(OC)c(Cl)c2)cc(Cl)c1OCC | 5,924 |
O=S1(=O)N=C(Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc21 | 5,925 |
CC1CCN(c2ccc(-c3noc(C(=O)NCCCN4CCCCCC4)n3)cc2)CC1 | 5,926 |
CO[C@H]1c2ccccc2C[C@H]1NC(=O)N1CCCC(c2n[nH]c(C)n2)C1 | 5,927 |
Cc1ccnc(SCC(=O)c2ccc(I)cc2)n1 | 5,928 |
COCC(=O)N1CCN(C(=O)NCC2CCCS2)CC1 | 5,929 |
COc1ccc(CCNC(=O)Cn2cc(-c3ccccc3)ncc2=O)cc1OC | 5,930 |
COc1cc(C(=O)N(C)[C@H]2C[C@H]3CNC(=O)C[C@H]3C2)ccc1OC(C)C | 5,931 |
COC(=O)C(C)=CCn1cc(Cl)c(=O)[nH]c1=O | 5,932 |
O=C(Nc1ccccc1N1CCCC1=O)c1cncc(F)c1 | 5,933 |
O=C1CCCS(=O)(=O)N1Cc1cccc(Cl)c1 | 5,934 |
CCCOc1cccc(C2C(C(=O)c3cc(C)ccc3OC)=C(O)C(=O)N2c2ccc(OCC)c(OCC)c2)c1 | 5,935 |
N#CCc1c(-c2c(Cl)cccc2Cl)cncc1-c1c(Cl)cccc1Cl | 5,936 |
CCC(=O)n1nc(NCc2ccc(Cl)cc2Cl)nc1NCc1ccc(Cl)cc1Cl | 5,937 |
CCCCC(C(=O)CC1CC1)C(=O)OC | 5,938 |
Cc1c(CBr)ccc(OC(F)F)c1OC(F)(F)F | 5,939 |
O=C(NCc1nnnn1-c1ccc(Br)cc1)c1ccccc1F | 5,940 |
CCc1cccc(CC)c1N1CC(C(=O)Nc2cc(OC)ccc2[N+](=O)[O-])CC1=O | 5,941 |
COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C(C(=O)OC)=C1C | 5,942 |
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(-c3ccccc3)nc2c1 | 5,943 |
CC(C)Oc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2)cc1 | 5,944 |
CC(C)(C)c1ccc(Nc2nncc(NC3CC3)n2)cc1 | 5,945 |
CC(C)OCCN(C)c1ncc(CCl)cc1Cl | 5,946 |
O=C(NCc1cccnc1)N1CCC(C2CCOC2)C1 | 5,947 |
CC(CCN(C)C)NC(CC#N)c1ccccc1 | 5,948 |
CCc1ccc(C(O)C(=O)O)c(C)c1C | 5,949 |
CC1(C(=O)NOCc2ccccc2)CCCNC1 | 5,950 |
Cc1nc(NN)c(C)c(NCC2CC(O)C2)n1 | 5,951 |
COC(=O)Cn1c(C)nc(=O)c(-c2ccccc2)c1C | 5,952 |
Cc1cc(F)c(C(CN)C(F)F)cc1F | 5,953 |
NS(=O)(=O)CCCCOCc1cccc(Br)c1 | 5,954 |
CS(=O)(=O)N1CC(C(=O)Nc2cccc3cccc(O)c23)C1 | 5,955 |
O=C(Nc1ccc2c(c1)S(=O)(=O)CC2)N1CCN(CC2CCCCC2)CC1 | 5,956 |
Cc1ccc2[nH]c(C(=O)N3CSCC3C(=O)N3CCCC3)cc2c1C | 5,957 |
COc1ccc(C2CCc3cc(F)c(F)c(Br)c3N2)cc1 | 5,958 |
CCN(CC(C)C)c1cc(Cl)nc(SC)n1 | 5,959 |
O=C(NC1CCC(c2ccc(F)cc2)C1)N[C@@H]1CCC[C@H]1O | 5,960 |
CCC(NC(=O)C1CCC(NC(=O)C2CC2)CC1)c1cccc(Cl)c1 | 5,961 |
CC1CC1NCc1cc(Cl)ccc1Cl | 5,962 |
O=C(C1CCc2nnc(-c3ccccc3)n2C1)N1CC(c2ncc[nH]2)C1 | 5,963 |
N#Cc1c(/N=C/c2cccc(I)c2)oc(-c2ccccc2)c1-c1ccccc1 | 5,964 |
Cc1ccc(CNC(=O)N2CCC(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)cc1 | 5,965 |
CNCCCc1nnc(-c2cnoc2C)o1 | 5,966 |
COc1ccc(CNc2nn(C)cc2Br)cc1F | 5,967 |
CC(Oc1ccccc1)C(=O)N1CCC(Oc2ncccc2C#N)CC1 | 5,968 |
CC(C)N(C)CCNC(=O)C1CCCCC1CN | 5,969 |
Cc1cccc(C)c1NC(=O)c1ccc(C(=O)NC(C)C)cc1 | 5,970 |
O=C(N/C(=N/c1ccccc1)NCCN1CCOCC1)c1ccc(Cl)cc1 | 5,971 |
CC1CC(C)CN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1 | 5,972 |
Cc1nc(-n2cnc3c2CCCC3)ncc1CN | 5,973 |
CCc1ccc(-c2ccc(OC)c(N)c2)cc1 | 5,974 |
CC(C)C1OCCCC1CNc1ccc(C#N)cc1CO | 5,975 |
CCC1(C(=O)N2CCC(O)(CN3CCCCC3)CC2)CCCC1 | 5,976 |
NC(=S)Cc1ccc([N+](=O)[O-])cn1 | 5,977 |
CCCCC1CCC(C(=O)CC#N)CC1 | 5,978 |
O=C(NC1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 | 5,979 |
Cc1ccc2c(CN(C)Cc3cccc(Cl)c3)cc(=O)oc2c1C | 5,980 |
CN(C)CCCNCc1cc(F)c(F)c(F)c1 | 5,981 |
Cc1[nH]c2ccccc2c1C(C)(C)CNC(=O)C1CCOCC1 | 5,982 |
CCOC(=O)c1ccc(NCc2nnc(Cc3ccccc3)o2)cc1 | 5,983 |
Cc1cccc(C2CCCN2Cc2cnc(C3CC3)s2)n1 | 5,984 |
CN1CCN(CC(=O)NC(c2ccc(F)cc2)C2CCCC2)CC1=O | 5,985 |
CCCCOc1ccc(CNCc2ccc(C#N)cc2)cc1OC | 5,986 |
CCCOc1ccc(C2C(c3ccc(OCC)c(OCC)c3)=C(O)C(=O)N2c2ccc(C(=O)OC)cc2)cc1 | 5,987 |
Cc1cc(S(=O)[O-])cc(C(=O)[O-])c1I | 5,988 |
NC(=O)c1ccc(COc2ccccc2C(=O)NCc2ccccc2)cc1 | 5,989 |
O=C(CCc1cnccn1)NC1COc2ccccc21 | 5,990 |
CN(CCc1cn[nH]c1)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 | 5,991 |
Cc1noc(C)c1S(=O)(=O)N1CCSCC1C1CCC1 | 5,992 |
Cc1nn(C(C)(C)C)c(Cl)c1C(=O)O | 5,993 |
COc1ccc(F)c(O)c1C#N | 5,994 |
CC(C)C(C(=O)NCc1c(F)ccc2[nH]cnc12)N1CCCCC1 | 5,995 |
CCCn1ncc(C(=O)N2C[C@H](C3CC3)[C@@H](N)C2)c1C | 5,996 |
O=C(O)c1c(O)cc(OC(F)F)cc1C(F)(F)F | 5,997 |
CCCOc1ccccc1N1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)C1c1ccc(C(C)C)cc1 | 5,998 |
FC(F)(F)c1cc(NCC2CCCCS2)n2ncnc2n1 | 5,999 |
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