AID
int64 587
594
| SID
int64 842k
11.1M
| SID Group
int64 11
59.1k
| CID
int64 199
136M
| Activity Outcome
stringclasses 1
value | Activity Name
float64 | Activity Qualifier
float64 | Activity Value
float64 | Protein Accession
float64 | Gene ID
float64 | Target TaxID
float64 | PMID
float64 | smiles
stringlengths 8
226
| InChI
stringlengths 40
441
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
590 | 11,113,106 | 58,879 | 676,308 | Active | null | null | null | null | null | null | null | O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12 | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H |
590 | 11,112,320 | 58,094 | 5,281,416 | Active | null | null | null | null | null | null | null | O=c1ccc2cc(O)c(O)cc2o1 | InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H |
590 | 11,111,367 | 57,145 | 3,046,034 | Active | null | null | null | null | null | null | null | C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 | InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18-/m0/s1 |
590 | 11,113,262 | 59,035 | 5,281,614 | Active | null | null | null | null | null | null | null | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 | InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H |
590 | 11,113,263 | 59,036 | 5,281,614 | Active | null | null | null | null | null | null | null | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 | InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H |
590 | 11,113,078 | 58,851 | 53,278 | Active | null | null | null | null | null | null | null | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2 | InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1 |
590 | 11,111,994 | 57,769 | 6,604,060 | Active | null | null | null | null | null | null | null | CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 | InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23+,24-,25+,31+,32-/m0/s1 |
590 | 11,113,016 | 58,789 | 6,604,542 | Active | null | null | null | null | null | null | null | O=C(O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O | InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14+,16-,17-,18+/m0/s1 |
590 | 11,112,019 | 57,794 | 6,604,097 | Active | null | null | null | null | null | null | null | CN(C)CCO[C@](C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O | InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/t17-;/m1./s1 |
590 | 11,113,127 | 58,900 | 11,790 | Active | null | null | null | null | null | null | null | O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 | InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H |
590 | 11,111,124 | 56,903 | 4,375 | Active | null | null | null | null | null | null | null | CNC(=O)c1cc2c(cn1)[nH]c1ccccc12 | InChI=1S/C13H11N3O/c1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11/h2-7,16H,1H3,(H,14,17) |
590 | 11,112,067 | 57,842 | 135,419,184 | Active | null | null | null | null | null | null | null | N/C(=N\c1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N | InChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21) |
590 | 11,110,896 | 56,675 | 2,708 | Active | null | null | null | null | null | null | null | O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 | InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19) |
590 | 11,113,176 | 58,949 | 1,268,304 | Active | null | null | null | null | null | null | null | CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18+/m0/s1 |
590 | 4,265,131 | 55,627 | 2,130,720 | Active | null | null | null | null | null | null | null | Cc1cc(C)n(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1 | InChI=1S/C16H19N3O3S/c1-12-10-13(2)19(17-12)16(20)14-6-5-7-15(11-14)23(21,22)18-8-3-4-9-18/h5-7,10-11H,3-4,8-9H2,1-2H3 |
590 | 11,113,226 | 58,999 | 688,844 | Active | null | null | null | null | null | null | null | COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1OC | InChI=1S/C18H16O5/c1-10-4-6-13-12(8-10)16(19)17(20)18(23-13)11-5-7-14(21-2)15(9-11)22-3/h4-9,20H,1-3H3 |
590 | 11,112,954 | 58,727 | 13,456,556 | Active | null | null | null | null | null | null | null | Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1 | InChI=1S/C12H13N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3/q-1 |
590 | 11,112,363 | 58,137 | 353,825 | Active | null | null | null | null | null | null | null | Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21 | InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3 |
590 | 11,110,913 | 56,692 | 6,234 | Active | null | null | null | null | null | null | null | N[C@@H]1CONC1=O | InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1 |
590 | 11,112,985 | 58,758 | 6,604,512 | Active | null | null | null | null | null | null | null | CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10+,11-,14+/m0/s1 |
590 | 11,113,179 | 58,952 | 398,788 | Active | null | null | null | null | null | null | null | COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C | InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3 |
590 | 11,112,150 | 57,924 | 135,398,658 | Active | null | null | null | null | null | null | null | Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 | InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 |
590 | 11,111,117 | 56,896 | 3,108 | Active | null | null | null | null | null | null | null | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 |
590 | 11,112,716 | 58,489 | 35,375 | Active | null | null | null | null | null | null | null | O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1 | InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2 |
590 | 4,262,855 | 53,365 | 2,198,258 | Active | null | null | null | null | null | null | null | Cc1ccc(Cl)cc1N1CCN(C(=O)CN2C(=O)c3cccc4cccc2c34)CC1 | InChI=1S/C24H22ClN3O2/c1-16-8-9-18(25)14-21(16)26-10-12-27(13-11-26)22(29)15-28-20-7-3-5-17-4-2-6-19(23(17)20)24(28)30/h2-9,14H,10-13,15H2,1H3 |
590 | 11,112,121 | 57,896 | 6,603,721 | Active | null | null | null | null | null | null | null | C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15-,16+,18-,19-/m0/s1 |
590 | 11,111,879 | 57,654 | 5,546 | Active | null | null | null | null | null | null | null | Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 | InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) |
590 | 11,113,281 | 59,054 | 6,603,831 | Active | null | null | null | null | null | null | null | CN1CC[C@]2(C)c3cc(O)ccc3N(C)[C@@H]12 | InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13-/m1/s1 |
590 | 11,113,052 | 58,825 | 6,604,575 | Active | null | null | null | null | null | null | null | COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC | InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/t20-/m0/s1 |
590 | 11,110,746 | 56,525 | 6,322 | Active | null | null | null | null | null | null | null | NC(N)=NCCC[C@H](N)C(=O)O | InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 |
590 | 11,113,264 | 59,037 | 5,471,349 | Active | null | null | null | null | null | null | null | CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12 | InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ |
590 | 11,112,148 | 57,923 | 72,440 | Active | null | null | null | null | null | null | null | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 | InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m1/s1 |
590 | 11,113,094 | 58,867 | 5,281,611 | Active | null | null | null | null | null | null | null | O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H |
590 | 11,111,137 | 56,916 | 3,277 | Active | null | null | null | null | null | null | null | CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C | InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18) |
590 | 11,112,864 | 58,637 | 452,723 | Active | null | null | null | null | null | null | null | C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m1/s1 |
590 | 11,111,665 | 57,440 | 6,603,972 | Active | null | null | null | null | null | null | null | COc1cc2nc(N3CC=[N+](C(=O)c4ccco4)CC3)nc(N)c2cc1OC | InChI=1S/C19H20N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-5,9-11H,6-8H2,1-2H3,(H2,20,21,22)/q+1 |
590 | 11,112,880 | 58,653 | 6,603,903 | Active | null | null | null | null | null | null | null | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 | InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)/t9-/m0/s1 |
590 | 4,265,122 | 55,618 | 2,881,968 | Active | null | null | null | null | null | null | null | OC1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1 | InChI=1S/C15H15ClN2O/c16-9-4-5-14-12(6-9)11-2-1-3-13-15(11)18(14)8-10(19)7-17-13/h4-6,10,19H,1-3,7-8H2 |
590 | 11,112,284 | 58,058 | 688,564 | Active | null | null | null | null | null | null | null | CCN1CCC[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)C1 | InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3/t19-/m1/s1 |
590 | 11,112,221 | 57,995 | 6,759 | Active | null | null | null | null | null | null | null | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C | InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1 |
590 | 11,112,232 | 58,006 | 6,604,217 | Active | null | null | null | null | null | null | null | O=[N+]([O-])O[C@H]1CO[C@H]2[C@H]1OC[C@@H]2O[N+](=O)[O-] | InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4-,5-,6+/m0/s1 |
590 | 11,111,712 | 57,487 | 6,603,979 | Active | null | null | null | null | null | null | null | CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1 |
590 | 11,112,973 | 58,746 | 6,604,502 | Active | null | null | null | null | null | null | null | CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1 |
590 | 11,112,332 | 58,106 | 5,280,953 | Active | null | null | null | null | null | null | null | COc1ccc2c(c1)[nH]c1c(C)nccc12 | InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 |
590 | 11,112,608 | 58,382 | 155,030 | Active | null | null | null | null | null | null | null | CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12 | InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m1/s1 |
590 | 11,112,104 | 57,879 | 6,604,180 | Active | null | null | null | null | null | null | null | COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC | InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m0/s1 |
590 | 11,113,025 | 58,798 | 6,419,900 | Active | null | null | null | null | null | null | null | COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC | InChI=1S/C22H22NO4/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18/h6-12H,1-5H3/q+1 |
590 | 4,263,121 | 53,631 | 2,927,547 | Active | null | null | null | null | null | null | null | CCOCCCn1c(=N)c(C(N)=S)cc2c(=O)n3cccc(C)c3nc21 | InChI=1S/C18H21N5O2S/c1-3-25-9-5-8-22-14(19)12(15(20)26)10-13-17(22)21-16-11(2)6-4-7-23(16)18(13)24/h4,6-7,10,19H,3,5,8-9H2,1-2H3,(H2,20,26) |
590 | 11,111,491 | 57,269 | 6,603,934 | Active | null | null | null | null | null | null | null | CN1CC[C@@]2(CCN3CCc4c(oc5ccccc45)[C@@H]3C2)N(C)C1=O | InChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3/t16-,20-/m0/s1 |
590 | 11,113,296 | 59,069 | 682,648 | Active | null | null | null | null | null | null | null | O=c1cccc2n1C[C@@H]1C[C@H]2CN2CCCC[C@H]12 | InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m0/s1 |
590 | 11,112,423 | 58,197 | 5,339 | Active | null | null | null | null | null | null | null | O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+ |
590 | 11,112,145 | 57,920 | 1,054 | Active | null | null | null | null | null | null | null | Cc1ncc(CO)c(CO)c1O | InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 |
590 | 11,113,089 | 58,862 | 641,266 | Active | null | null | null | null | null | null | null | c1cncc([C@H]2CCCCN2)c1 | InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m1/s1 |
590 | 11,112,532 | 58,306 | 72,894 | Active | null | null | null | null | null | null | null | Nc1ccccc1S(N)(=O)=O | InChI=1S/C6H8N2O2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) |
590 | 4,265,306 | 55,802 | 2,957,275 | Active | null | null | null | null | null | null | null | CCC(C)c1ccc2oc(-c3ccc(NC(=O)c4ncn[nH]4)cc3)nc2c1 | InChI=1S/C20H19N5O2/c1-3-12(2)14-6-9-17-16(10-14)24-20(27-17)13-4-7-15(8-5-13)23-19(26)18-21-11-22-25-18/h4-12H,3H2,1-2H3,(H,23,26)(H,21,22,25) |
590 | 4,264,813 | 55,311 | 608,159 | Active | null | null | null | null | null | null | null | CCOC(=O)Cc1c(C)nc2c(C#N)c(C)nn2c1C | InChI=1S/C14H16N4O2/c1-5-20-13(19)6-11-8(2)16-14-12(7-15)9(3)17-18(14)10(11)4/h5-6H2,1-4H3 |
590 | 11,111,968 | 57,743 | 405,252 | Active | null | null | null | null | null | null | null | C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O | InChI=1S/C40H48N4O4/c1-43(2,27-13-23-41-37(45)31-19-9-15-29-16-10-20-32(35(29)31)38(41)46)25-7-5-6-8-26-44(3,4)28-14-24-42-39(47)33-21-11-17-30-18-12-22-34(36(30)33)40(42)48/h9-12,15-22H,5-8,13-14,23-28H2,1-4H3/q+2 |
590 | 4,265,270 | 55,766 | 892,182 | Active | null | null | null | null | null | null | null | CCOc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1 | InChI=1S/C18H21NO4/c1-2-21-14-5-7-15(8-6-14)22-13-16-9-10-17(23-16)18(20)19-11-3-4-12-19/h5-10H,2-4,11-13H2,1H3 |
590 | 4,263,291 | 53,801 | 975,625 | Active | null | null | null | null | null | null | null | O=C(CSc1nc2ccccc2o1)c1cc2ccccc2oc1=O | InChI=1S/C18H11NO4S/c20-14(10-24-18-19-13-6-2-4-8-16(13)23-18)12-9-11-5-1-3-7-15(11)22-17(12)21/h1-9H,10H2 |
590 | 4,265,318 | 55,814 | 2,216,933 | Active | null | null | null | null | null | null | null | CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1 | InChI=1S/C18H19N3OS/c1-21-8-7-17-15(13-21)11-14(12-19)18(20-17)23-10-9-22-16-5-3-2-4-6-16/h2-6,11H,7-10,13H2,1H3 |
590 | 4,265,308 | 55,804 | 767,317 | Active | null | null | null | null | null | null | null | COc1cccc2cc(-c3cn4cccc(C)c4n3)c(=O)oc12 | InChI=1S/C18H14N2O3/c1-11-5-4-8-20-10-14(19-17(11)20)13-9-12-6-3-7-15(22-2)16(12)23-18(13)21/h3-10H,1-2H3 |
590 | 11,111,871 | 57,646 | 6,604,023 | Active | null | null | null | null | null | null | null | CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1 | InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/t11-/m0/s1 |
590 | 11,112,535 | 58,309 | 688,593 | Active | null | null | null | null | null | null | null | COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@H](N)CC2 | InChI=1S/C19H21NO5/c1-23-16-8-10-4-6-13(20)12-9-15(22)14(21)7-5-11(12)17(10)19(25-3)18(16)24-2/h5,7-9,13H,4,6,20H2,1-3H3,(H,21,22)/t13-/m1/s1 |
590 | 11,113,166 | 58,939 | 3,565 | Active | null | null | null | null | null | null | null | CC1=NCCc2c1[nH]c1cc(O)ccc21 | InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3 |
590 | 11,112,658 | 58,431 | 6,603,964 | Active | null | null | null | null | null | null | null | C=C1C(=O)O[C@@H]2[C@@H]1CC/C(C)=C\CC[C@@]1(C)O[C@H]21 | InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13-,15-/m1/s1 |
590 | 11,112,247 | 58,021 | 1,548,912 | Active | null | null | null | null | null | null | null | O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1 | InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2-,7-3- |
590 | 4,265,669 | 56,160 | 935,115 | Active | null | null | null | null | null | null | null | COc1cc(C(=O)Nc2cccc3ncccc23)cc(OC)c1OC | InChI=1S/C19H18N2O4/c1-23-16-10-12(11-17(24-2)18(16)25-3)19(22)21-15-8-4-7-14-13(15)6-5-9-20-14/h4-11H,1-3H3,(H,21,22) |
590 | 11,110,980 | 56,759 | 6,603,786 | Active | null | null | null | null | null | null | null | CNc1ccc2oc(C[C@@H]3O[C@@]4(CC[C@H]3C)O[C@@H]([C@@H](C)C(=O)c3ccc[nH]3)[C@@H](C)C[C@H]4C)nc2c1C(=O)O | InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16+,17-,18+,22+,27-,29+/m1/s1 |
590 | 11,113,184 | 58,957 | 716,094 | Active | null | null | null | null | null | null | null | Cc1cc2ccc(=O)oc2cc1OC[C@@H](O)C(C)(C)O | InChI=1S/C15H18O5/c1-9-6-10-4-5-14(17)20-12(10)7-11(9)19-8-13(16)15(2,3)18/h4-7,13,16,18H,8H2,1-3H3/t13-/m1/s1 |
590 | 4,265,647 | 56,138 | 764,475 | Active | null | null | null | null | null | null | null | O=c1c2ccccc2nc2n1CCCCN2 | InChI=1S/C12H13N3O/c16-11-9-5-1-2-6-10(9)14-12-13-7-3-4-8-15(11)12/h1-2,5-6H,3-4,7-8H2,(H,13,14) |
590 | 11,111,412 | 57,190 | 6,603,910 | Active | null | null | null | null | null | null | null | CN1C[C@@H](CS(=O)(=O)N(C)C)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21 | InChI=1S/C19H27N3O2S/c1-20(2)25(23,24)12-13-8-16-15-6-5-7-17-19(15)14(11-22(17)4)9-18(16)21(3)10-13/h5-7,11,13,16,18H,8-10,12H2,1-4H3/t13-,16-,18-/m0/s1 |
590 | 11,112,202 | 57,976 | 6,604,207 | Active | null | null | null | null | null | null | null | CC[C@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 | InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)/t9-/m1/s1 |
590 | 11,111,013 | 56,792 | 6,093,246 | Active | null | null | null | null | null | null | null | COc1ccc2c(c1O)-c1cccc3c1[C@H](C2)N(C)CC3 | InChI=1S/C18H19NO2/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(21-2)18(20)17(12)13/h3-7,14,20H,8-10H2,1-2H3/t14-/m0/s1 |
590 | 4,263,406 | 53,915 | 1,088,622 | Active | null | null | null | null | null | null | null | CCOc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1OC | InChI=1S/C19H19N5O4/c1-5-28-12-7-6-10(8-13(12)27-4)14-11(9-20)16(21)22-17-15(14)18(25)24(3)19(26)23(17)2/h6-8H,5H2,1-4H3,(H2,21,22) |
590 | 11,112,697 | 58,470 | 446,541 | Active | null | null | null | null | null | null | null | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 | InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ |
590 | 11,111,048 | 56,827 | 6,603,811 | Active | null | null | null | null | null | null | null | Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O | InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19+,20+/m0/s1 |
590 | 11,113,309 | 59,082 | 6,604,543 | Active | null | null | null | null | null | null | null | O=C(O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O | InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14+,16-,17-,18+/m0/s1 |
590 | 4,265,261 | 55,757 | 860,469 | Active | null | null | null | null | null | null | null | Cn1c(SCC(=O)NCc2ccco2)nnc1-c1cccs1 | InChI=1S/C14H14N4O2S2/c1-18-13(11-5-3-7-21-11)16-17-14(18)22-9-12(19)15-8-10-4-2-6-20-10/h2-7H,8-9H2,1H3,(H,15,19) |
590 | 4,262,835 | 53,345 | 135,461,517 | Active | null | null | null | null | null | null | null | O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1cnn2-c1ccccc1 | InChI=1S/C17H11ClN4O/c18-12-8-6-11(7-9-12)15-20-16-14(17(23)21-15)10-19-22(16)13-4-2-1-3-5-13/h1-10H,(H,20,21,23) |
590 | 4,265,278 | 55,774 | 1,015,563 | Active | null | null | null | null | null | null | null | O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Br)o1 | InChI=1S/C19H17BrN2O4S/c20-18-11-10-17(26-18)19(23)22-15-6-8-16(9-7-15)27(24,25)21-13-12-14-4-2-1-3-5-14/h1-11,21H,12-13H2,(H,22,23) |
590 | 11,112,708 | 58,481 | 32,324 | Active | null | null | null | null | null | null | null | CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10+,11-,14+/m0/s1 |
590 | 11,112,650 | 58,423 | 4,893 | Active | null | null | null | null | null | null | null | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC | InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) |
590 | 4,262,851 | 53,361 | 2,967,238 | Active | null | null | null | null | null | null | null | CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccc3c(c2)OCO3)C2=C(CC(c3ccco3)CC2=O)N1 | InChI=1S/C28H25N3O5/c1-15-5-3-7-24(29-15)31-28(33)25-16(2)30-19-11-18(21-6-4-10-34-21)12-20(32)27(19)26(25)17-8-9-22-23(13-17)36-14-35-22/h3-10,13,18,26,30H,11-12,14H2,1-2H3,(H,29,31,33) |
590 | 11,111,116 | 56,895 | 3,108 | Active | null | null | null | null | null | null | null | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 |
590 | 11,112,239 | 58,013 | 3,293 | Active | null | null | null | null | null | null | null | CCOc1ccc2c(c1)C(C)=CC(C)(C)N2 | InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 |
590 | 11,111,544 | 57,322 | 1,678 | Active | null | null | null | null | null | null | null | O=C(O)CC[N+](=O)[O-] | InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6) |
590 | 11,112,875 | 58,648 | 2,764 | Active | null | null | null | null | null | null | null | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) |
590 | 4,265,440 | 55,935 | 1,251,688 | Active | null | null | null | null | null | null | null | Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1 | InChI=1S/C24H23ClN6O/c1-16-15-17(2)31(28-16)23-22(26-20-5-3-4-6-21(20)27-23)29-11-13-30(14-12-29)24(32)18-7-9-19(25)10-8-18/h3-10,15H,11-14H2,1-2H3 |
590 | 11,112,499 | 58,273 | 73,397 | Active | null | null | null | null | null | null | null | COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC | InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1 |
590 | 11,112,255 | 58,029 | 933,785 | Active | null | null | null | null | null | null | null | CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 | InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m0/s1 |
590 | 11,112,568 | 58,342 | 3,332 | Active | null | null | null | null | null | null | null | O=C(O)Cc1ccc(-c2ccccc2)cc1 | InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16) |
590 | 4,263,689 | 54,195 | 135,448,868 | Active | null | null | null | null | null | null | null | NC(=O)C1(N2CCCCC2)CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 | InChI=1S/C20H27N5O2/c21-19(27)20(25-10-4-1-5-11-25)8-12-24(13-9-20)14-17-22-16-7-3-2-6-15(16)18(26)23-17/h2-3,6-7H,1,4-5,8-14H2,(H2,21,27)(H,22,23,26) |
590 | 4,263,706 | 54,212 | 876,988 | Active | null | null | null | null | null | null | null | CCOC(=O)COn1c(=O)c[n+]([O-])c2ccccc21 | InChI=1S/C12H12N2O5/c1-2-18-12(16)8-19-14-10-6-4-3-5-9(10)13(17)7-11(14)15/h3-7H,2,8H2,1H3 |
590 | 11,110,704 | 56,483 | 637,577 | Active | null | null | null | null | null | null | null | CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 | InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m0/s1 |
590 | 11,112,649 | 58,422 | 4,893 | Active | null | null | null | null | null | null | null | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC | InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) |
590 | 11,112,818 | 58,591 | 969,465 | Active | null | null | null | null | null | null | null | COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC | InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m0/s1 |
590 | 11,112,654 | 58,427 | 969,502 | Active | null | null | null | null | null | null | null | CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2 | InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m1/s1 |
590 | 11,112,980 | 58,753 | 6,604,506 | Active | null | null | null | null | null | null | null | CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21 | InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20+,23+,24-/m1/s1 |
590 | 11,111,709 | 57,484 | 5,011 | Active | null | null | null | null | null | null | null | c1ccc2nc(N3CCNCC3)ccc2c1 | InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2 |
590 | 11,112,722 | 58,495 | 3,046,034 | Active | null | null | null | null | null | null | null | C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 | InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18-/m0/s1 |