File size: 3,621 Bytes
592e96e |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 |
SMILES,Tg
*=Nc1ccc(N=C(C)Nc2ccc(-c3ccc(NC(=*)C)c(C(=O)O)c3)cc2C(=O)O)cc1,89.38045943
*C(=O)OC(=O)COc1ccc(OCC(=O)OC(=O)c2ccc(*)nc2)cc1,155.9709567
*C(=O)c1ccc(C(=O)c2ccc(C=C3CCC(=Cc4ccc(*)cc4)C3=O)cc2)cc1,192.2096838
*C=C(*)c1ccc(OCCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1,73.83198457
*C=CC1C=CC(*)c2ccc(CCCCCC)cc21,9.70407322
*CC#CC#CCOc1ccc(C(C)(C)c2ccc(O*)cc2)cc1,48.046331
*CC(CCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)COC(=O)N(C)c1ccc(N(C)C(=O)O*)cc1,78.11061669
*CC1CCCC(*)(CO)C1=O,71.70468573
*CCC(=O)NNC(=O)c1cccc(C(=O)NNC(=O)c2cccc(O*)c2)c1,234.2133464
*CCCC(=O)NCc1ccc(CNC(=O)CCCOC(=O)c2ccc(C(=O)O*)cc2)cc1,53.55726117
*CCCCCCCCCCOc1ccc(C=Cc2ccc(OCCCCCCCCCCOP(=O)(O*)OCCCCCCCCCCOc3ccc(N=Nc4ccc(C)cc4)cc3)cc2)cc1,5.81702489
*CCCCCCCCCCOc1ccc(C=Cc2ccc(OCCCCCCCCCCOP(=O)(O*)OCCCCCCCCCCOc3ccc(N=Nc4ccc(F)cc4)cc3)cc2)cc1,-7.2122695
*CCCCCCCOc1ccc(C=CC=Cc2ccc(O*)c(C)c2)cc1C,41.89270134
*CCCCCCOC(=O)c1ccc(S(=O)(=O)CCCCCCS(=O)(=O)c2ccc(C(=O)O*)cc2)cc1,35.86441642
*CCCCSSC(=O)N(C)c1ccc(Cc2ccc(N(C)C(=O)SS*)cc2)cc1,20.68923822
*CCCCc1nc2cc(NC(=NO)C(=NO)Nc3ccc4nc(*)[nH]c4c3)ccc2[nH]1,170.1130329
*CCNC(=O)c1ccc(C(=O)NCCOC(=O)c2cccc(C(=O)O*)c2)cc1,121.124261
*CCNC(=S)C=Cc1ccc(Cc2ccc(C=CC(=S)N*)cc2)cc1,99.87529352
*Cc1cc(C=O)c(O)c(Cc2cc(C=O)c(O)c(CNC(=O)NC(=O)N*)c2)c1,190.6072154
*Cc1ccc(COC(=O)c2ccccc2C(=O)O*)cc1,95.33964688
*Cc1ccc(CSC(=O)Nc2ccc(Cc3ccc(NC(=O)S*)cc3)cc2)cc1,90.77725081
*Cc1ccc2nc(-c3cc(-c4nc5ccc(*)cc5c(=O)o4)cc(N4C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5C4=O)c3)oc(=O)c2c1,378.8956296
*N=C1C=CC(=NC2=CC(=O)C(*)=CC2=O)C=C1,212.9967182
*N=Cc1ccc(C=Nc2sc(*)c(C#N)c2C#N)cc1,204.4271705
*Nc1cc(NC(=O)c2cc(OCCN(C)c3ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc(C(*)=O)c2)cc(C(=O)OCCN(C)c2ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1,172.7344272
*Nc1ccc(NC(=O)c2cc(NC(=O)C(CCSC)N3C(=O)c4ccccc4C3=O)cc(C(*)=O)c2)cc1,230.3191562
*OC(C)CCC(C)OC(=O)Nc1ccc(Cc2ccc(NC(*)=O)cc2)cc1,63.5893379
*OS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)Oc3ccc(S(=O)(=O)c4ccc(*)cc4)cc3)cc2)cc1,194.2678014
*OS(=O)(=O)c1ccc(Sc2ccc(S(=O)(=O)Oc3ccc(C4(c5ccc(*)cc5)CCCCC4)cc3)cc2)cc1,157.8104834
*Oc1c(C(=O)Nc2ccc(NC(=O)c3ccc4ccccc4c3Oc3nc(*)nc(N4CCCCC4)n3)cc2)ccc2ccccc12,162.6671353
*Oc1c([2H])c([2H])c(C(c2c([2H])c([2H])c(OC(*)=O)c([2H])c2[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c1[2H],230.9913822
*Oc1cc(OC(=O)c2ccc(C=Nc3ccc(OCCCCCCOc4ccc(N=Cc5ccc(C(*)=O)cc5)cc4Cl)c(Cl)c3)cc2)c(Cl)cc1Cl,82.06188226
*Oc1ccc(C(=O)CNc2ccc(NCC(=O)c3ccc(*)cc3)cc2)cc1,158.6944649
*Oc1ccc(C(=O)OCCCCOC(=O)c2ccc(OC(=O)c3ccc(C(*)=O)cc3)cc2)cc1,68.79315579
*Oc1ccc(C(C)(CCCC)c2ccc(OC(*)=O)cc2)cc1,118.8361345
*Oc1ccc(CNC(=O)CCCCCCC(=O)NCc2ccc(OC3COC4C(*)COC34)cc2)cc1,21.58173134
*Oc1ccc2c(c1)nc1n2C(=O)c2ccc(Oc3ccc4c(c3)C(=O)n3c-4nc4ccc(*)cc43)cc2-1,291.281809
*Oc1ccc2cc(C(=O)Oc3ccccc3OC(=O)c3ccc4cc(Oc5nc(*)nc(N6CCN(C)CC6)n5)ccc4c3)ccc2c1,54.90728348
*Oc1cccc(OC(=O)c2ccc(C=Nc3ccc(OCCCCCCOc4ccc(N=Cc5ccc(C(*)=O)cc5)cc4)cc3)cc2)c1,83.83402436
*c1cc(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(-c2cc(CCCCCCCC)c(*)s2)s1,6.47608023
*c1cc(CCCCCC)c(C=Cc2sc(C=Cc3sc(-c4ccc(*)c5nsnc45)cc3CCCCCC)c(CCCCCC)c2CCCCCC)s1,17.9542177
*c1ccc(*)c2nccnc12,216.378732
*c1ccc(-c2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1,421.9822435
*c1ccc(C(=O)CNc2ccc(NCC(=O)c3ccc(S(*)(=O)=O)cc3)cc2)cc1,198.9026743
*c1ccc2c(c1)C(=O)N(c1c(F)c(F)c(N3C(=O)c4ccc(C(*)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(F)c1F)C2=O,388.0137456
*c1cccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(C)(c4ccc(Oc6ccc7c(c6)C(=O)N(c6cccc(N8C(=O)c9ccc(Oc%10ccc(C%11(C)CC(C)(C)c%12cc(Oc%13ccc%14c(c%13)C(=O)N(*)C%14=O)ccc%12%11)cc%10)cc9C8=O)c6)C7=O)cc4)CC5(C)C)cc3C2=O)c1,231.956044
|