smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCCc1[nH]nc(N)c1-c1ccccc1C | 7,900 |
Cn1nc(CN2CCOCC2)c2c1CCN(C1CCC1)C2 | 7,901 |
COCCCN1C(=O)N=C(O)/C(=C(O)\C=C\c2cccc(OC)c2)C1=O | 7,902 |
CC(=O)NC1CCCN(C(=O)[C@H](N)C(C)C)C1 | 7,903 |
COc1ccc(C(C)C(=O)N(C)CC(=O)O)cc1 | 7,904 |
COC(=O)C1CCN(C(=O)C2CC(=O)N(C3CCCC3)C2)C1 | 7,905 |
COC(=O)C(C)CN(C(=O)c1ccc(OC)c(OC)c1)C(C)C | 7,906 |
Nc1cc(Br)cc2nc(-c3cccc(Br)c3)oc12 | 7,907 |
CCCOc1ccc(/C=C/C(=O)NC2CCCN(C(=O)C3CC3)C2)cc1 | 7,908 |
CCSC1=N/C(=C\c2ccc(OC)c(OC(C)=O)c2)C(=O)S1 | 7,909 |
Cc1noc(C)c1CN(Cc1cnn(C)c1)C(C)C | 7,910 |
CN1CCN(c2ccnc(Cl)n2)c2ccccc21 | 7,911 |
CN(Cc1ccsc1)c1cc(Cl)ccc1C#N | 7,912 |
Cn1cnc(C(=O)Cl)c1 | 7,913 |
N[C@H]1CC[C@@H](n2cc(C(=O)Nc3cnn(Cc4ccccc4)c3)nn2)CC1 | 7,914 |
Cc1cc([N+](=O)[O-])cnc1NCC1CCN(C)C1 | 7,915 |
CCC(C)[C@H](NC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)F)C(=O)O | 7,916 |
O=c1[nH]c2nc(N3CCSCC3)ncc2c(=O)n1-c1ccc(F)cc1 | 7,917 |
O=C(Cc1csc(-c2ccoc2)n1)NCc1n[nH]c2c1COCC2 | 7,918 |
O=C(NCCN1CCCS1(=O)=O)c1ccc(O)c(Cl)c1 | 7,919 |
COC(=O)c1ncn2c1C(=O)N(Cc1cccc(F)c1)C(C)(C(=O)NCc1ccc(C)cc1)C2 | 7,920 |
Cc1ccc(C(=O)N2CCC(C3(C)N=N3)CC2)n1C | 7,921 |
O=C(Cn1c(-c2cccs2)cc2cc(F)ccc21)N1CCCC1 | 7,922 |
CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)nnc1-c1ccco1 | 7,923 |
CC(CC(=O)O)NCC(O)C1CC1 | 7,924 |
O=C(Nc1cc(Cl)cc(Cl)c1)C(NCCCn1ccnc1)c1ccccc1 | 7,925 |
O=C(Nc1ccccc1[N+](=O)[O-])C(=O)NC1CCCCCC1 | 7,926 |
CCCNC(CCc1c(C)ccnc1N)C(C)C | 7,927 |
CCCCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(OC)cc2C)C1c1ccc(OCC)cc1 | 7,928 |
CC(C)(C)c1cc(C2C(c3cccs3)=C(O)C(=O)N2c2ccc(Br)cc2)cc(C(C)(C)C)c1O | 7,929 |
C#CCN1CC(C(C)(C)C)CC1=O | 7,930 |
CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC[C@@H]1C(=O)O | 7,931 |
CCCOc1cc(C2C(C(=O)c3cc(C)ccc3OC)=C(O)C(=O)N2c2cccc(OCC)c2)ccc1OC | 7,932 |
O=C1CCCCN1CC1CCN(Cc2nc(=O)[nH][nH]2)CC1 | 7,933 |
Cc1ccccc1CCNC(=O)c1ccc(F)cc1 | 7,934 |
COc1cc(NC(=O)CCCNc2nc(C)cc(C)n2)c(OC)cc1Cl | 7,935 |
CCC(CN)N(C)CCc1ccccc1 | 7,936 |
O=[N+]([O-])c1ccc2cnn(CCCCl)c2c1 | 7,937 |
FC1=CCCN(c2ncc(Br)s2)C1 | 7,938 |
c1cc(NCc2ccc3c(n2)CCC3)ncc1N1CCCCC1 | 7,939 |
O=C(Nc1ccc(C(=O)Nc2ccccc2)cc1)c1ccc(Cl)cc1 | 7,940 |
Cc1cc(NC(=O)CC2CCCCO2)ccc1C(=O)O | 7,941 |
NCC1CCN(CCOc2ccccc2F)CC1 | 7,942 |
Cc1ccc(OCC2(C(=O)O)CCCC2)cc1 | 7,943 |
COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C(C)C | 7,944 |
Cc1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O | 7,945 |
CC(C)Nc1nc(Cl)nc(NC2CCCCC2)n1 | 7,946 |
Cc1c(NC(=O)N2CCC(N3CCCC3)C2C)cnn1CC(C)C | 7,947 |
CC1CCCCC1OCC(=O)N1CCCC(S(=O)(=O)N2CCOCC2)C1 | 7,948 |
Cc1cc(C(=O)N(C)Cc2sccc2C)c2c(=O)[nH]n(C)c2n1 | 7,949 |
CC(C)c1csc(C2CCCN(C(=O)C3CC3C(=O)O)C2)n1 | 7,950 |
CCNC(C(=O)OC)C(C)n1cc(Br)cn1 | 7,951 |
Cc1cccc([N+](=O)[O-])c1NC(=O)CN1CCN(Cc2csc3ccccc23)CC1 | 7,952 |
CC(c1cccs1)N(C)c1ccc(Br)cc1N | 7,953 |
Cc1ccc(NC(=O)CSC(C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 | 7,954 |
CC(C)(c1ccc(Cl)cc1)c1noc(CC2CCNCC2)n1 | 7,955 |
CC(CC(C)(N)CO)SC1CCOCC1 | 7,956 |
CCN(Cc1ccccc1)C(=O)C(=O)Nc1cccc(C#N)c1 | 7,957 |
CCN(CCC(O)C(C)(C)C)Cc1ccco1 | 7,958 |
CCCCNC(=O)CCc1nccs1 | 7,959 |
CCn1c2ccccc2c2cc(CNCCc3ccc(Cl)cc3)ccc21 | 7,960 |
Cc1ccc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 | 7,961 |
CNC(CSc1ccccc1Cl)(C(=O)O)C1CC1 | 7,962 |
O=C(Nc1cncnc1N1CCCC1)C1Cc2ccccc2O1 | 7,963 |
CCN(C(=O)COc1cccc2ccccc12)c1ccccc1 | 7,964 |
COC(=O)CC(C)(C)NC(=O)Nc1cc(OC)c(OC)c(OC)c1 | 7,965 |
N[C@@H](CC(F)(F)F)c1cc(F)cc(Cl)c1 | 7,966 |
O=[N+]([O-])c1ccc(F)cc1Sc1ccc(O)cc1 | 7,967 |
CC1(c2ccccc2)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O | 7,968 |
Cc1ccc(OCC2CC2)c(CCN)n1 | 7,969 |
CCc1cc(F)ccc1F | 7,970 |
Cc1ccnc(NC(=O)c2cc3c(Cl)nc4ccccc4c3s2)c1 | 7,971 |
C=CCNCC(=O)N(CCO)C1CCCC1 | 7,972 |
Cc1ccc(/C=C2\SC(Nc3cccc(Br)c3)=NC2=O)cc1 | 7,973 |
O=C(O)CN(C(=O)C=Cc1ccccc1Cl)C1CCOCC1 | 7,974 |
CN1CCC(N(C)c2nccnc2C#N)CC1 | 7,975 |
Cn1ccnc(NCC2CN(c3ncnc4[nH]ncc34)CCO2)c1=O | 7,976 |
Cc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1 | 7,977 |
COc1cccc(C2=NN(c3ccc(C)cc3C)C(C(F)(F)F)C2)c1 | 7,978 |
Cc1cc(C(=O)OCC(=O)N2CCCc3ccccc32)on1 | 7,979 |
Cc1n[nH]c(C)c1C(=O)Nc1cccc(F)n1 | 7,980 |
CCCN(CCC)C1CCCNCC1 | 7,981 |
CCc1nc(SCC(=O)Nc2ccccc2OC)c2c(C)c(C)sc2n1 | 7,982 |
COc1cc(OC)cc(C(=O)NNC(=O)C2CCCN(c3cnccn3)C2)c1 | 7,983 |
Cc1cc(OCC(=O)NCCNC(=O)c2cccc(F)c2)cc(C)c1Cl | 7,984 |
C[C@@H]1O[C@@]1(Cn1cncn1)c1cc(F)ccc1F | 7,985 |
Cc1cnoc1C(=O)NC(C)C(C)N | 7,986 |
CNCc1cnc(COc2ccccc2)nc1 | 7,987 |
CC#CCOc1c(C=O)cccc1OCC | 7,988 |
C=CCN1CCN(C(=O)C2CC(=O)N(C)C2)CC(Cc2ccccc2-c2cccnc2)C1=O | 7,989 |
CCCCC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3ccc(F)cc3)n2)ccc1C | 7,990 |
CCOC(=O)c1ccc(N(C)C(C)CC#N)nc1 | 7,991 |
N#Cc1cc(/C=C/C(=O)O)c(I)cc1C=O | 7,992 |
CC(CN(C)C(=O)Nc1cnn(-c2ccc(F)cc2)c1C(F)(F)F)C(=O)O | 7,993 |
CN1CCC(CNCc2nccn2C(F)F)CC1 | 7,994 |
COc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCCCC43)C2=O)cc1 | 7,995 |
CNCCC1CCN(C(=O)Cc2coc3cc(C)c(C(C)C)cc23)CC1 | 7,996 |
Cc1ccc(C(=N)NO)c(I)c1C=O | 7,997 |
O=C1Nc2ccncc2CC1NC(=O)[C@@H]1C[C@H]1C1CCC1 | 7,998 |
CCCn1c(=NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 | 7,999 |
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