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 | 4,265,816 | 56,305 | 1,242,440 | Active | null | null | null | null | null | null | null | CCOc1ccc(Nc2oc(-c3ccco3)nc2C#N)cc1 | InChI=1S/C16H13N3O3/c1-2-20-12-7-5-11(6-8-12)18-15-13(10-17)19-16(22-15)14-4-3-9-21-14/h3-9,18H,2H2,1H3 |
590 | 11,111,740 | 57,515 | 65,752 | Active | null | null | null | null | null | null | null | O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 | InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 |
590 | 4,263,035 | 53,545 | 1,247,127 | Active | null | null | null | null | null | null | null | Cc1noc(C)c1C(=O)N1CCN(CCc2ccccc2)CC1 | InChI=1S/C18H23N3O2/c1-14-17(15(2)23-19-14)18(22)21-12-10-20(11-13-21)9-8-16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3 |
590 | 4,265,630 | 56,121 | 1,540,788 | Active | null | null | null | null | null | null | null | COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2ccccc2s1 | InChI=1S/C19H19N3O5S2/c1-26-16-7-6-13(29(24,25)22-8-10-27-11-9-22)12-14(16)18(23)21-19-20-15-4-2-3-5-17(15)28-19/h2-7,12H,8-11H2,1H3,(H,20,21,23) |
590 | 4,265,745 | 56,234 | 989,240 | Active | null | null | null | null | null | null | null | O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2cccc(Cl)c2)CC1 | InChI=1S/C23H20ClN3O2/c24-17-6-3-7-18(14-17)25-10-12-26(13-11-25)21(28)15-27-20-9-2-5-16-4-1-8-19(22(16)20)23(27)29/h1-9,14H,10-13,15H2 |
590 | 4,265,648 | 56,139 | 893,940 | Active | null | null | null | null | null | null | null | O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1Cc1ccco1 | InChI=1S/C18H16ClNO3/c19-14-5-3-13(4-6-14)17-9-7-15(8-10-18(21)22)20(17)12-16-2-1-11-23-16/h1-7,9,11H,8,10,12H2,(H,21,22) |
590 | 11,111,298 | 57,077 | 6,603,875 | Active | null | null | null | null | null | null | null | CC(C)N[C@@H](C)Cc1ccc(I)cc1 | InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/t10-/m0/s1 |
590 | 4,265,540 | 56,033 | 258,849 | Active | null | null | null | null | null | null | null | O=C(Nc1cccc2ccccc12)N1CCN(c2ccccc2)CC1 | InChI=1S/C21H21N3O/c25-21(22-20-12-6-8-17-7-4-5-11-19(17)20)24-15-13-23(14-16-24)18-9-2-1-3-10-18/h1-12H,13-16H2,(H,22,25) |
590 | 4,265,923 | 56,412 | 2,971,094 | Active | null | null | null | null | null | null | null | Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)cs1 | InChI=1S/C16H16N2OS2/c1-9-3-4-12-13(7-17)16(21-14(12)5-9)18-15(19)11-6-10(2)20-8-11/h6,8-9H,3-5H2,1-2H3,(H,18,19) |
590 | 11,112,919 | 58,692 | 6,604,468 | Active | null | null | null | null | null | null | null | COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2[C@@H](C[C@H](O)[C@H](OC)[C@H]2C(=O)O)CN1CC3 | InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19-,21-/m0/s1 |
590 | 11,112,396 | 58,170 | 6,604,264 | Active | null | null | null | null | null | null | null | O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1 | InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m0/s1 |
590 | 4,263,126 | 53,636 | 1,245,321 | Active | null | null | null | null | null | null | null | COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(C)on1 | InChI=1S/C15H16N2O6/c1-8-5-11(17-23-8)14(18)16-10-7-13(21-3)12(20-2)6-9(10)15(19)22-4/h5-7H,1-4H3,(H,16,18) |
590 | 11,113,004 | 58,777 | 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 | 4,265,458 | 55,952 | 5,417,112 | Active | null | null | null | null | null | null | null | COc1ccc(-c2cc(=O)oc3c(C)c(O)c(CN(C)C)cc23)cc1 | InChI=1S/C20H21NO4/c1-12-19(23)14(11-21(2)3)9-17-16(10-18(22)25-20(12)17)13-5-7-15(24-4)8-6-13/h5-10,23H,11H2,1-4H3 |
590 | 4,263,128 | 53,638 | 2,946,698 | Active | null | null | null | null | null | null | null | CC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)O)o4)c(N)c23)CO1 | InChI=1S/C21H23N3O5S/c1-21(2)9-11-12(10-28-21)18(24-5-7-27-8-6-24)23-19-15(11)16(22)17(30-19)13-3-4-14(29-13)20(25)26/h3-4H,5-10,22H2,1-2H3,(H,25,26) |
590 | 11,113,148 | 58,921 | 184,196 | Active | null | null | null | null | null | null | null | CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m1/s1 |
590 | 11,113,189 | 58,962 | 5,281,406 | Active | null | null | null | null | null | null | null | COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O | InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 |
590 | 11,111,793 | 57,568 | 4,336,830 | Active | null | null | null | null | null | null | null | CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21 | InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22) |
590 | 11,110,961 | 56,740 | 6,105,572 | Active | null | null | null | null | null | null | null | O=c1cc(-c2ccccc2)[nH]c2nc(Cl)ccc12 | InChI=1S/C14H9ClN2O/c15-13-7-6-10-12(18)8-11(16-14(10)17-13)9-4-2-1-3-5-9/h1-8H,(H,16,17,18) |
590 | 11,110,769 | 56,548 | 199 | Active | null | null | null | null | null | null | null | NCCCCN=C(N)N | InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) |
590 | 11,112,405 | 58,179 | 6,604,268 | Active | null | null | null | null | null | null | null | O=C(Nc1ccccc1)OC[C@H](CN1CCCCC1)OC(=O)Nc1ccccc1 | InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/t20-/m0/s1 |
590 | 11,113,209 | 58,982 | 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 | 4,265,847 | 56,336 | 1,245,304 | Active | null | null | null | null | null | null | null | Cc1sc(NC(=O)c2ccc(Cl)s2)c(C(N)=O)c1C | InChI=1S/C12H11ClN2O2S2/c1-5-6(2)18-12(9(5)10(14)16)15-11(17)7-3-4-8(13)19-7/h3-4H,1-2H3,(H2,14,16)(H,15,17) |
590 | 11,110,763 | 56,542 | 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 | 11,113,138 | 58,911 | 3,564 | Active | null | null | null | null | null | null | null | COc1ccc2c3c([nH]c2c1)C(C)=NCC3 | InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 |
590 | 11,110,764 | 56,543 | 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 | 11,112,981 | 58,754 | 23,684,994 | Active | null | null | null | null | null | null | null | C=N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1 | InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/p-1/t10-,11+,12-,15+/m0/s1 |
590 | 11,113,190 | 58,963 | 644,959 | Active | null | null | null | null | null | null | null | COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C | InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3 |
590 | 11,113,187 | 58,960 | 5,280,378 | Active | null | null | null | null | null | null | null | COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 | InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 |
590 | 11,110,851 | 56,630 | 44,600 | Active | null | null | null | null | null | null | null | NC[C@@H](CC(=O)O)c1ccc(Cl)cc1 | InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1 |
590 | 11,113,202 | 58,975 | 636,924 | Active | null | null | null | null | null | null | null | COc1c2ccoc2nc2c(OC)c(OC[C@H](O)C(C)(C)O)ccc12 | InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3/t13-/m0/s1 |
590 | 11,113,203 | 58,976 | 648,601 | Active | null | null | null | null | null | null | null | COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3 | InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) |
590 | 4,265,644 | 56,135 | 707,260 | Active | null | null | null | null | null | null | null | O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCOCC1 | InChI=1S/C16H16N2O4S/c19-15(17-7-9-22-10-8-17)11-18-13-5-1-3-12-4-2-6-14(16(12)13)23(18,20)21/h1-6H,7-11H2 |
590 | 4,263,303 | 53,813 | 712,456 | Active | null | null | null | null | null | null | null | O=C(c1ccco1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 | InChI=1S/C15H14Cl2N2O2/c16-12-4-3-11(10-13(12)17)18-5-7-19(8-6-18)15(20)14-2-1-9-21-14/h1-4,9-10H,5-8H2 |
590 | 11,110,737 | 56,516 | 736,083 | Active | null | null | null | null | null | null | null | CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3 | InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m0/s1 |
590 | 11,110,865 | 56,644 | 120,698 | Active | null | null | null | null | null | null | null | CN1CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3 | InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m1/s1 |
590 | 11,111,565 | 57,343 | 4,628 | Active | null | null | null | null | null | null | null | CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 | InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) |
590 | 11,110,670 | 56,449 | 1,908 | Active | null | null | null | null | null | null | null | Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O | InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22) |
590 | 11,113,188 | 58,961 | 5,273,569 | Active | null | null | null | null | null | null | null | COc1cc2ccc(=O)oc2c(O)c1O | InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 |
590 | 11,111,121 | 56,900 | 4,943 | Active | null | null | null | null | null | null | null | CC(C)c1cccc(C(C)C)c1O | InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3 |
590 | 11,110,838 | 56,617 | 6,328,079 | Active | null | null | null | null | null | null | null | CN(C)CC[C@H](c1ccc(Br)cc1)c1ccccn1 | InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m1/s1 |
590 | 11,111,122 | 56,901 | 4,943 | Active | null | null | null | null | null | null | null | CC(C)c1cccc(C(C)C)c1O | InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3 |
590 | 11,110,839 | 56,618 | 108,107 | Active | null | null | null | null | null | null | null | N/C(=N\Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N | InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22) |
590 | 11,110,840 | 56,619 | 108,107 | Active | null | null | null | null | null | null | null | N/C(=N\Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N | InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22) |
590 | 4,265,733 | 56,222 | 1,156,035 | Active | null | null | null | null | null | null | null | Cc1ccc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn2c1 | InChI=1S/C18H19N3O3S/c1-14-2-7-18-19-17(13-20(18)12-14)15-3-5-16(6-4-15)25(22,23)21-8-10-24-11-9-21/h2-7,12-13H,8-11H2,1H3 |
590 | 11,113,222 | 58,995 | 6,604,648 | 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 | 11,111,206 | 56,985 | 636,806 | Active | null | null | null | null | null | null | null | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl | InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m1/s1 |
590 | 4,263,503 | 54,012 | 768,318 | Active | null | null | null | null | null | null | null | Cc1ccccc1NC(=O)c1ccccc1O | InChI=1S/C14H13NO2/c1-10-6-2-4-8-12(10)15-14(17)11-7-3-5-9-13(11)16/h2-9,16H,1H3,(H,15,17) |
590 | 11,110,857 | 56,636 | 2,477 | Active | null | null | null | null | null | null | null | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 | InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 |
590 | 4,263,911 | 54,417 | 1,259,832 | Active | null | null | null | null | null | null | null | CCOC(=O)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1 | InChI=1S/C18H17N5O4/c1-2-26-18(25)13-3-5-14(6-4-13)20-17(24)11-27-16-9-7-15(8-10-16)23-12-19-21-22-23/h3-10,12H,2,11H2,1H3,(H,20,24) |
590 | 11,110,905 | 56,684 | 1,549,111 | Active | null | null | null | null | null | null | null | O=C(O)/C=C\c1ccc(O)c(O)c1 | InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- |
590 | 11,112,077 | 57,852 | 6,604,159 | Active | null | null | null | null | null | null | null | CCCN1C[C@@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21 | InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m0/s1 |
590 | 11,111,684 | 57,459 | 4,838 | Active | null | null | null | null | null | null | null | O=S(=O)(O)C1CCNCC1 | InChI=1S/C5H11NO3S/c7-10(8,9)5-1-3-6-4-2-5/h5-6H,1-4H2,(H,7,8,9) |
590 | 4,264,307 | 54,807 | 675,181 | Active | null | null | null | null | null | null | null | COc1ccc(OC)c(NC(=O)c2cc3ccccc3o2)c1 | InChI=1S/C17H15NO4/c1-20-12-7-8-15(21-2)13(10-12)18-17(19)16-9-11-5-3-4-6-14(11)22-16/h3-10H,1-2H3,(H,18,19) |
590 | 4,261,360 | 51,881 | 1,299,520 | Active | null | null | null | null | null | null | null | CC1(C)Cc2c(sc3nc(-c4cc5ccccc5o4)n(N)c(=O)c23)CO1 | InChI=1S/C19H17N3O3S/c1-19(2)8-11-14(9-24-19)26-17-15(11)18(23)22(20)16(21-17)13-7-10-5-3-4-6-12(10)25-13/h3-7H,8-9,20H2,1-2H3 |
590 | 11,113,167 | 58,940 | 68,094 | Active | null | null | null | null | null | null | null | Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12 | InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3 |
590 | 11,111,198 | 56,977 | 1,711,971 | Active | null | null | null | null | null | null | null | Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C\c3ccccc3)CC2)cc1 | InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4- |
590 | 11,111,126 | 56,905 | 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 | 11,111,178 | 56,957 | 716,314 | Active | null | null | null | null | null | null | null | N[C@H](Cc1ccc(F)cc1)C(=O)O | InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1 |
590 | 4,265,867 | 56,356 | 2,972,662 | Active | null | null | null | null | null | null | null | CCOc1ccc2nc(C(C)O)[nH]c2c1 | InChI=1S/C11H14N2O2/c1-3-15-8-4-5-9-10(6-8)13-11(12-9)7(2)14/h4-7,14H,3H2,1-2H3,(H,12,13) |
590 | 4,264,183 | 54,685 | 2,949,928 | Active | null | null | null | null | null | null | null | O=C(c1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2)N1CCOCC1 | InChI=1S/C22H20ClN5O2/c23-17-8-6-16(7-9-17)19-14-18(15-4-2-1-3-5-15)24-22-25-20(26-28(19)22)21(29)27-10-12-30-13-11-27/h1-9,14,19H,10-13H2,(H,24,25,26) |
590 | 11,112,071 | 57,846 | 5,311,367 | Active | null | null | null | null | null | null | null | Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C=O)c1O | InChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)/p-4/b21-20+ |
590 | 11,113,183 | 58,956 | 135,952 | Active | null | null | null | null | null | null | null | CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 | InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3 |
590 | 11,110,775 | 56,554 | 16,231 | Active | null | null | null | null | null | null | null | NC(N)=NC(=O)c1nc(Cl)c(N)nc1N | InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) |
590 | 4,263,755 | 54,261 | 845,766 | Active | null | null | null | null | null | null | null | Cc1cc(-c2cccs2)c2c(n1)sc1c(=O)[nH]c(=O)[nH]c12 | InChI=1S/C14H9N3O2S2/c1-6-5-7(8-3-2-4-20-8)9-10-11(21-13(9)15-6)12(18)17-14(19)16-10/h2-5H,1H3,(H2,16,17,18,19) |
590 | 4,264,693 | 55,193 | 2,914,978 | Active | null | null | null | null | null | null | null | O=C(CCCOc1ccccc1)N1CCc2ccccc2C1 | InChI=1S/C19H21NO2/c21-19(11-6-14-22-18-9-2-1-3-10-18)20-13-12-16-7-4-5-8-17(16)15-20/h1-5,7-10H,6,11-15H2 |
590 | 11,111,201 | 56,980 | 53,276 | Active | null | null | null | null | null | null | null | CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N | InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20) |
590 | 11,112,589 | 58,363 | 165,002 | Active | null | null | null | null | null | null | null | COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2 | InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m0/s1 |
590 | 11,111,316 | 57,095 | 151,582 | Active | null | null | null | null | null | null | null | CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O | InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16+,17-,21+,26+/m0/s1 |
590 | 11,111,681 | 57,456 | 1,853 | Active | null | null | null | null | null | null | null | O=c1[nH]c2ccccc2c2ccccc12 | InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15) |
590 | 4,264,712 | 55,212 | 1,259,807 | Active | null | null | null | null | null | null | null | COc1cc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc(OC)c1OC | InChI=1S/C21H20N2O6S/c1-27-16-10-14(11-17(28-2)21(16)29-3)22-19(24)12-23-15-8-4-6-13-7-5-9-18(20(13)15)30(23,25)26/h4-11H,12H2,1-3H3,(H,22,24) |
590 | 11,111,271 | 57,050 | 54,686,776 | Active | null | null | null | null | null | null | null | O=c1cc(O)cc(/C=C\c2ccc(O)c(O)c2)o1 | InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1- |
590 | 11,112,174 | 57,948 | 54,686,778 | Active | null | null | null | null | null | null | null | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12 | InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21+,22+/m0/s1 |
590 | 4,264,111 | 54,615 | 2,958,276 | Active | null | null | null | null | null | null | null | O=C1CC(c2ccccc2)Cc2nc(NCc3ccco3)ncc21 | InChI=1S/C19H17N3O2/c23-18-10-14(13-5-2-1-3-6-13)9-17-16(18)12-21-19(22-17)20-11-15-7-4-8-24-15/h1-8,12,14H,9-11H2,(H,20,21,22) |
590 | 11,112,614 | 58,388 | 26,596 | Active | null | null | null | null | null | null | null | CCCCc1ccc2nc(NC(=O)OC)[nH]c2c1 | InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17) |
590 | 11,111,525 | 57,303 | 6,603,943 | Active | null | null | null | null | null | null | null | Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@]1(O)[C@@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4 | InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28+,35-,36+,37-,38-,39-,40+/m0/s1 |
590 | 4,264,154 | 54,656 | 1,371,669 | Active | null | null | null | null | null | null | null | Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c(C)c1 | InChI=1S/C22H19N3O3/c1-14-5-10-18(15(2)12-14)27-13-20(26)24-17-8-6-16(7-9-17)22-25-21-19(28-22)4-3-11-23-21/h3-12H,13H2,1-2H3,(H,24,26) |
590 | 4,261,493 | 52,014 | 2,974,300 | Active | null | null | null | null | null | null | null | CCCC(=O)NCc1nc2ccccc2n1C | InChI=1S/C13H17N3O/c1-3-6-13(17)14-9-12-15-10-7-4-5-8-11(10)16(12)2/h4-5,7-8H,3,6,9H2,1-2H3,(H,14,17) |
590 | 4,265,926 | 56,415 | 892,464 | Active | null | null | null | null | null | null | null | N#Cc1nc(-c2cccs2)oc1NCc1ccco1 | InChI=1S/C13H9N3O2S/c14-7-10-12(15-8-9-3-1-5-17-9)18-13(16-10)11-4-2-6-19-11/h1-6,15H,8H2 |
590 | 4,264,333 | 54,833 | 838,737 | Active | null | null | null | null | null | null | null | O=C(Cc1ccccc1)Nc1nnc(-c2cccs2)s1 | InChI=1S/C14H11N3OS2/c18-12(9-10-5-2-1-3-6-10)15-14-17-16-13(20-14)11-7-4-8-19-11/h1-8H,9H2,(H,15,17,18) |
590 | 11,111,338 | 57,117 | 6,603,890 | Active | null | null | null | null | null | null | null | CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@H](C/C=C(/C)[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C\C=C3CO[C@@H]4[C@@H](O)C(C)=C[C@H](C(=O)O1)[C@@]34O)O2 | InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12-,27-15-,32-14?/t25-,26-,28-,30-,31-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42-,43-,44+,45+,47+,48-/m0/s1 |
590 | 4,264,384 | 54,884 | 1,259,370 | Active | null | null | null | null | null | null | null | COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCOCC2)n1 | InChI=1S/C20H22F3N3O5S/c1-30-16-6-3-2-5-14(16)15-13-17(20(21,22)23)25-19(24-15)32(28,29)12-4-7-18(27)26-8-10-31-11-9-26/h2-3,5-6,13H,4,7-12H2,1H3 |
590 | 11,112,655 | 58,428 | 929,209 | Active | null | null | null | null | null | null | null | c1ccc2c3c([nH]c2c1)[C@@H]1[C@H]2CC[C@H]([C@H]4CCCN[C@H]42)N1CC3 | InChI=1S/C20H25N3/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18/h1-2,4,6,14-15,17-18,20-22H,3,5,7-11H2/t14-,15+,17-,18-,20+/m1/s1 |
590 | 11,111,872 | 57,647 | 5,610 | Active | null | null | null | null | null | null | null | NCCc1ccc(O)cc1 | InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 |
590 | 4,264,795 | 55,293 | 2,206,868 | Active | null | null | null | null | null | null | null | O=C(c1ccco1)n1nc(-c2ccccc2)nc1NCc1ccco1 | InChI=1S/C18H14N4O3/c23-17(15-9-5-11-25-15)22-18(19-12-14-8-4-10-24-14)20-16(21-22)13-6-2-1-3-7-13/h1-11H,12H2,(H,19,20,21) |
590 | 11,112,241 | 58,015 | 5,280,460 | Active | null | null | null | null | null | null | null | COc1cc2ccc(=O)oc2cc1O | InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 |
590 | 11,111,499 | 57,277 | 1,263,681 | Active | null | null | null | null | null | null | null | C[C@]12CC3CC(N)(C1)C[C@@](C)(C3)C2 | InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/t9?,10-,11+,12? |
590 | 4,264,671 | 55,171 | 5,622,697 | Active | null | null | null | null | null | null | null | CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12 | InChI=1S/C18H22ClNO3/c1-2-3-6-12-9-16(21)23-18-13(12)10-15(19)17(22)14(18)11-20-7-4-5-8-20/h9-10,22H,2-8,11H2,1H3 |
590 | 11,111,913 | 57,688 | 2,061 | Active | null | null | null | null | null | null | null | N#CC(C#N)=Cc1cc(O)c(O)c(O)c1 | InChI=1S/C10H6N2O3/c11-4-7(5-12)1-6-2-8(13)10(15)9(14)3-6/h1-3,13-15H |
590 | 4,264,468 | 54,968 | 2,792,486 | Active | null | null | null | null | null | null | null | O=C1CCCC2=C1C(c1cccs1)n1ncnc1N2 | InChI=1S/C13H12N4OS/c18-9-4-1-3-8-11(9)12(10-5-2-6-19-10)17-13(16-8)14-7-15-17/h2,5-7,12H,1,3-4H2,(H,14,15,16) |
590 | 11,111,884 | 57,659 | 135,481,025 | Active | null | null | null | null | null | null | null | C[C@H](O)[C@H](O)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 | InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6-/m0/s1 |
590 | 11,110,750 | 56,529 | 73,314 | Active | null | null | null | null | null | null | null | CC(C)CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl | InChI=1S/C11H18ClN7O/c1-5(2)4-19(3)9-7(12)16-6(8(13)17-9)10(20)18-11(14)15/h5H,4H2,1-3H3,(H2,13,17)(H4,14,15,18,20) |
590 | 11,112,696 | 58,469 | 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 | 4,261,628 | 52,149 | 892,357 | Active | null | null | null | null | null | null | null | CCOC(=O)c1nn(-c2ccccc2)c(C(=O)OCC)c1N | InChI=1S/C15H17N3O4/c1-3-21-14(19)12-11(16)13(15(20)22-4-2)18(17-12)10-8-6-5-7-9-10/h5-9H,3-4,16H2,1-2H3 |
590 | 11,111,442 | 57,220 | 6,603,921 | 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+/m1/s1 |
590 | 11,111,997 | 57,772 | 6,100 | Active | null | null | null | null | null | null | null | CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1 | InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1 |
590 | 4,264,551 | 55,051 | 1,130,523 | Active | null | null | null | null | null | null | null | CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(C)CC2)c1O | InChI=1S/C25H28N4O3/c1-4-16-13-17-23(31)19(25-26-20-7-5-6-8-21(20)28(25)3)15-32-24(17)18(22(16)30)14-29-11-9-27(2)10-12-29/h5-8,13,15,30H,4,9-12,14H2,1-3H3 |
590 | 11,111,125 | 56,904 | 104,999 | Active | null | null | null | null | null | null | null | CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12 | InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3 |
590 | 4,264,087 | 54,591 | 2,971,432 | Active | null | null | null | null | null | null | null | O=C(Nc1nnc(-c2ccncc2)s1)C1CCCO1 | InChI=1S/C12H12N4O2S/c17-10(9-2-1-7-18-9)14-12-16-15-11(19-12)8-3-5-13-6-4-8/h3-6,9H,1-2,7H2,(H,14,16,17) |
590 | 4,264,570 | 55,070 | 1,504,007 | Active | null | null | null | null | null | null | null | O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1cccs1 | InChI=1S/C20H16N2O2S2/c23-19(21-11-14-5-3-9-25-14)13-22-12-16(15-6-1-2-7-17(15)22)20(24)18-8-4-10-26-18/h1-10,12H,11,13H2,(H,21,23) |