 | | B2O | | Name: | 4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-3-yl]butanoic acid | | Formula: | C26 H30 N O3 | | SMILES: | OC(=O)CCC[NH+]1CCc2cccc(OCCc3cccc4ccccc34)c2CC1 | | InChi: | InChI=1S/C26H29NO3/c28-26(29)12-5-16-27-17-13-21-9-4-11-25(24(21)14-18-27)30-19-15-22-8-3-7-20-6-1-2-10-23(20)22/h1-4,6-11H,5,12-19H2,(H,28,29)/p+1 | | Definition date: | 2021-12-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-08-10 | | Identifier: | 4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium-3-yl]butanoic acid |
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 | | B4U | | Name: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one | | Formula: | C23 H31 F N8 O | | SMILES: | C[CH](F)CN1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)CC5)c2C1=O | | InChi: | InChI=1S/C23H31FN8O/c1-15(24)13-31-11-6-18-19(21(31)33)20(29-23(2)7-8-23)28-22(27-18)26-16-12-25-32(14-16)17-4-9-30(3)10-5-17/h6,11-12,14-15,17H,4-5,7-10,13H2,1-3H3,(H2,26,27,28,29)/t15-/m0/s1 | | Definition date: | 2021-12-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-04 | | Identifier: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one |
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 | | B6I | | Name: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one | | Formula: | C21 H28 N8 O | | SMILES: | CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N(C)C=Cc5n3)cn2 | | InChi: | InChI=1S/C21H28N8O/c1-21(7-8-21)26-18-17-16(6-11-28(3)19(17)30)24-20(25-18)23-14-12-22-29(13-14)15-4-9-27(2)10-5-15/h6,11-13,15H,4-5,7-10H2,1-3H3,(H2,23,24,25,26) | | Definition date: | 2021-12-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-04 | | Identifier: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one |
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 | | B7R | | Name: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one | | Formula: | C24 H28 N10 O | | SMILES: | CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N(C=Cc5n3)c6cncnc6)cn2 | | InChi: | InChI=1S/C24H28N10O/c1-24(6-7-24)31-21-20-19(5-10-33(22(20)35)18-12-25-15-26-13-18)29-23(30-21)28-16-11-27-34(14-16)17-3-8-32(2)9-4-17/h5,10-15,17H,3-4,6-9H2,1-2H3,(H2,28,29,30,31) | | Definition date: | 2021-12-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-04 | | Identifier: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one |
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 | | B8I | | Name: | methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | | Formula: | C25 H32 N10 O3 | | SMILES: | COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(Nc4cnn(C)c4)nc5C=CN(CC#N)C(=O)c35 | | InChi: | InChI=1S/C25H32N10O3/c1-32-16-18(15-27-32)29-24-30-20-7-9-34(10-8-26)23(36)21(20)22(31-24)28-17-3-5-19(6-4-17)33-11-13-35(14-12-33)25(37)38-2/h7,9,15-17,19H,3-6,10-14H2,1-2H3,(H2,28,29,30,31)/t17-,19- | | Definition date: | 2021-12-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-04 | | Identifier: | methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate |
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 | | 91M | | Name: | (5S,8R)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide | | Formula: | C29 H32 N6 O7 S | | SMILES: | CN(C)C(=O)[CH]1CSCc2c(cccc2c3cccc4nonc34)C(=O)OC[CH](NC(=O)[CH]5CCCN5C(C)=O)C(=O)N1 | | InChi: | InChI=1S/C29H32N6O7S/c1-16(36)35-12-6-11-24(35)27(38)30-22-13-41-29(40)19-9-4-7-17(18-8-5-10-21-25(18)33-42-32-21)20(19)14-43-15-23(31-26(22)37)28(39)34(2)3/h4-5,7-10,22-24H,6,11-15H2,1-3H3,(H,30,38)(H,31,37)/t22-,23-,24+/m1/s1 | | Definition date: | 2021-11-10 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-16 | | Identifier: | (5~{S},8~{R})-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2~{S})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-~{N},~{N}-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide |
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 | | 92I | | Name: | (3S,5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide | | Formula: | C23 H30 N4 O7 S | | SMILES: | CN(C)C(=O)[CH]1C[S](=O)Cc2ccccc2C(=O)OC[CH](NC(=O)[CH]3CCCN3C(C)=O)C(=O)N1 | | InChi: | InChI=1S/C23H30N4O7S/c1-14(28)27-10-6-9-19(27)21(30)24-17-11-34-23(32)16-8-5-4-7-15(16)12-35(33)13-18(25-20(17)29)22(31)26(2)3/h4-5,7-8,17-19H,6,9-13H2,1-3H3,(H,24,30)(H,25,29)/t17-,18-,19+,35+/m1/s1 | | Definition date: | 2021-11-10 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-16 | | Identifier: | (3~{S},5~{S},8~{R})-8-[[(2~{S})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-~{N},~{N}-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide |
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 | | 934 | | Name: | 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piperidin-1-yl]ethanone | | Formula: | C19 H23 N7 O | | SMILES: | Cn1cc(Nc2ncc3cccc(NC4CCN(CC4)C(C)=O)c3n2)cn1 | | InChi: | InChI=1S/C19H23N7O/c1-13(27)26-8-6-15(7-9-26)22-17-5-3-4-14-10-20-19(24-18(14)17)23-16-11-21-25(2)12-16/h3-5,10-12,15,22H,6-9H2,1-2H3,(H,20,23,24) | | Synonyms: | 1-(4-((2-((1-methyl-1H-pyrazol-4-yl)amino)quinazolin-8-yl)amino)piperidin-1-yl)ethan-1-one | | Definition date: | 2021-11-10 | | Last modified: | 2022-08-22 | | Release date: | 2022-02-02 | | Identifier: | 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piperidin-1-yl]ethanone |
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 | | 93L | | Name: | (1R,9S)-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one | | Formula: | C24 H28 N8 O2 | | SMILES: | CN1CCC(CC1)Nc2cc(nn3c(C)nnc23)C(=O)N4[CH]5CNC(=O)[CH]4Cc6ccccc56 | | InChi: | InChI=1S/C24H28N8O2/c1-14-27-28-22-18(26-16-7-9-30(2)10-8-16)12-19(29-32(14)22)24(34)31-20-11-15-5-3-4-6-17(15)21(31)13-25-23(20)33/h3-6,12,16,20-21,26H,7-11,13H2,1-2H3,(H,25,33)/t20-,21-/m0/s1 | | Definition date: | 2021-11-10 | | Last modified: | 2022-08-22 | | Release date: | 2022-01-19 | | Identifier: | (1~{R},9~{S})-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one |
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 | | 95O | | Name: | (1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one | | Formula: | C19 H18 N6 O2 | | SMILES: | Cc1nnc2n1cc(cc2N)C(=O)N3[CH]4CNC(=O)[CH]3Cc5ccccc45 | | InChi: | InChI=1S/C19H18N6O2/c1-10-22-23-17-14(20)6-12(9-24(10)17)19(27)25-15-7-11-4-2-3-5-13(11)16(25)8-21-18(15)26/h2-6,9,15-16H,7-8,20H2,1H3,(H,21,26)/t15-,16-/m0/s1 | | Definition date: | 2021-11-10 | | Last modified: | 2022-08-22 | | Release date: | 2022-01-19 | | Identifier: | (1~{R},9~{S})-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one |
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 | | 963 | | Name: | (1R,9S)-13-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one | | Formula: | C20 H20 N2 O5 | | SMILES: | COc1cc(cc(OC)c1O)C(=O)N2[CH]3Cc4ccccc4[CH]2CNC3=O | | InChi: | InChI=1S/C20H20N2O5/c1-26-16-8-12(9-17(27-2)18(16)23)20(25)22-14-7-11-5-3-4-6-13(11)15(22)10-21-19(14)24/h3-6,8-9,14-15,23H,7,10H2,1-2H3,(H,21,24)/t14-,15-/m0/s1 | | Definition date: | 2021-11-10 | | Last modified: | 2022-08-22 | | Release date: | 2022-01-19 | | Identifier: | (1~{R},9~{S})-13-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one |
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 | | 96L | | Name: | (1R,9S,12R)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one | | Formula: | C30 H39 F N8 O2 | | SMILES: | CC(C)[CH]1NC(=O)[CH]2Cc3ccccc3[CH]1N2C(=O)c4cc(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n4 | | InChi: | InChI=1S/C30H39FN8O2/c1-17(2)25-26-21-9-7-6-8-19(21)14-24(28(40)33-25)38(26)29(41)23-15-22(27-35-34-18(3)39(27)36-23)32-20-10-12-37(13-11-20)16-30(4,5)31/h6-9,15,17,20,24-26,32H,10-14,16H2,1-5H3,(H,33,40)/t24-,25+,26+/m0/s1 | | Definition date: | 2021-11-10 | | Last modified: | 2022-08-22 | | Release date: | 2022-01-19 | | Identifier: | (1~{R},9~{S},12~{R})-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one |
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 | | 97S | | Name: | 2-chloranyl-4-[[4-(ethylamino)-1,3-dimethyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile | | Formula: | C19 H18 Cl N5 O | | SMILES: | CCNC1=C(C)C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12 | | InChi: | InChI=1S/C19H18ClN5O/c1-4-22-17-11(2)19(26)25(3)16-6-5-12(9-13(16)17)24-15-7-8-23-18(20)14(15)10-21/h5-9,22H,4H2,1-3H3,(H,23,24) | | Definition date: | 2021-11-10 | | Last modified: | 2022-08-22 | | Release date: | 2022-06-15 | | Identifier: | 2-chloranyl-4-[[4-(ethylamino)-1,3-dimethyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile |
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 | | F0R | | Name: | 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea | | Formula: | C13 H14 N2 O S | | SMILES: | Cc1ccccc1NC(=S)NCc2occc2 | | InChi: | InChI=1S/C13H14N2OS/c1-10-5-2-3-7-12(10)15-13(17)14-9-11-6-4-8-16-11/h2-8H,9H2,1H3,(H2,14,15,17) | | Definition date: | 2022-01-18 | | Last modified: | 2022-08-22 | | Release date: | 2022-02-09 | | Identifier: | 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea |
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 | | F3I | | Name: | (mi2-acetato-O, O')-hexaaquo-dirhodium (II) | | Formula: | C2 H10 O8 Rh2 | | SMILES: | CC(O[Rh+](O)(O)O)O[Rh+](O)(O)O | | InChi: | InChI=1S/C2H4O2.6H2O.2Rh/c1-2(3)4 | | Definition date: | 2022-01-19 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-16 | | Identifier: | tris(oxidanyl)-[1-[tris(oxidanyl)rhodiooxy]ethoxy]rhodium |
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 | | F5I | | Name: | cis-bis(mi2-acetato-O, O')-tetraaquo-dirhodium(II) | | Formula: | C4 H12 O8 Rh2 | | SMILES: | C[CH]1O[Rh+](O)(O)O[CH](C)O[Rh+](O)(O)O1 | | InChi: | InChI=1S/2C2H4O2.4H2O.2Rh/c2*1-2(3)4 | | Definition date: | 2022-01-19 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-02 | | Identifier: | 3,7-dimethyl-1,1,5,5-tetrakis(oxidanyl)-2,4,6,8-tetraoxa-1$l^{5},5$l^{5}-dirhodabicyclo[3.3.0]octane |
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 | | F5T | | Name: | cis-bis(mi2-acetato-O, O')-(mi2-trifluoroacetato-O, O')-diaquo-dirhodium (II) | | Formula: | C6 H11 F3 O8 Rh2 | | SMILES: | C[CH]1O[Rh+]2(O)O[CH](C)O[Rh+](O)(O1)O[CH](O2)C(F)(F)F | | InChi: | InChI=1S/C2HF3O2.2C2H4O2.2H2O.2Rh/c3-2(4,5)1(6)7 | | Definition date: | 2022-01-19 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-02 | | Identifier: | 3,7-dimethyl-1,5-bis(oxidanyl)-10-(trifluoromethyl)-2,4,6,8,9,11-hexaoxa-1$l^{5},5$l^{5}-dirhodatricyclo[3.3.3.0^{1,5}]undecane |
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 | | F7I | | Name: | ~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | | Formula: | C24 H23 N5 O3 | | SMILES: | O=C(NCc1ccccc1)c2ccc3cc2OCCOCCNc4ccn5ncc3c5n4 | | InChi: | InChI=1S/C24H23N5O3/c30-24(26-15-17-4-2-1-3-5-17)19-7-6-18-14-21(19)32-13-12-31-11-9-25-22-8-10-29-23(28-22)20(18)16-27-29/h1-8,10,14,16H,9,11-13,15H2,(H,25,28)(H,26,30) | | Definition date: | 2022-01-19 | | Last modified: | 2022-08-22 | | Release date: | 2022-02-02 | | Identifier: | ~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide |
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 | | F8I | | Name: | ~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | | Formula: | C21 H25 N5 O3 | | SMILES: | CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3 | | InChi: | InChI=1S/C21H25N5O3/c1-21(2,3)25-20(27)15-5-4-14-12-17(15)29-11-10-28-9-7-22-18-6-8-26-19(24-18)16(14)13-23-26/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,22,24)(H,25,27) | | Definition date: | 2022-01-19 | | Last modified: | 2022-08-22 | | Release date: | 2022-02-02 | | Identifier: | ~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide |
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 | | I0F | | Name: | 2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]propanamide | | Formula: | C18 H23 N3 O6 | | SMILES: | CN(C)c1ccc(cc1)C=C(C#N)C(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O | | InChi: | InChI=1S/C18H23N3O6/c1-21(2)12-5-3-10(4-6-12)7-11(8-19)17(26)20-18-16(25)15(24)14(23)13(9-22)27-18/h3-7,13-16,18,22-25H,9H2,1-2H3,(H,20,26)/b11-7+/t13-,14-,15+,16-,18-/m1/s1 | | Definition date: | 2022-02-08 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-02 | | Identifier: | (~{E})-2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]prop-2-enamide |
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 | | I0J | | Name: | 2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one | | Formula: | C24 H29 N3 O2 | | SMILES: | NC1=Nc2cc(CCCCCc3ccccc3)ccc2C(=O)N1C[CH]4CCCO4 | | InChi: | InChI=1S/C24H29N3O2/c25-24-26-22-16-19(11-6-2-5-10-18-8-3-1-4-9-18)13-14-21(22)23(28)27(24)17-20-12-7-15-29-20/h1,3-4,8-9,13-14,16,20H,2,5-7,10-12,15,17H2,(H2,25,26)/t20-/m1/s1 | | Definition date: | 2022-02-08 | | Last modified: | 2022-08-22 | | Release date: | 2022-06-29 | | Identifier: | 2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one |
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 | | I0M | | Name: | 2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid | | Formula: | C27 H32 Cl2 N6 O4 | | SMILES: | C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[CH](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2 | | InChi: | InChI=1S/C27H30Cl2N6O4/c1-33-4-6-35(7-5-33)27-30-13-23(14-31-27)39-25-9-18(15-34-3-2-22(16-34)38-17-26(36)37)8-24(32-25)19-10-20(28)12-21(29)11-19/h8-14,22H,2-7,15-17H2,1H3,(H,36,37)/p+2/t22-/m0/s1 | | Definition date: | 2022-02-08 | | Last modified: | 2022-08-22 | | Release date: | 2022-04-13 | | Identifier: | 2-[(3~{S})-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid |
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 | | I0Q | | Name: | (2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate | | Formula: | C33 H42 Cl2 N7 O4 | | SMILES: | C[CH](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2)C([O-])=O | | InChi: | InChI=1S/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/p+1/t22-/m1/s1 | | Definition date: | 2022-02-08 | | Last modified: | 2022-08-22 | | Release date: | 2022-04-20 | | Identifier: | (2~{R})-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate |
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 | | I0T | | Name: | N-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide | | Formula: | C32 H42 Cl2 N6 O3 | | SMILES: | COCC[NH+]1CCN(CC1)c2ccc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2 | | InChi: | InChI=1S/C32H40Cl2N6O3/c1-23(41)35-20-24-5-7-39(8-6-24)22-25-15-30(26-17-27(33)19-28(34)18-26)37-32(16-25)43-29-3-4-31(36-21-29)40-11-9-38(10-12-40)13-14-42-2/h3-4,15-19,21,24H,5-14,20,22H2,1-2H3,(H,35,41)/p+2 | | Definition date: | 2022-02-08 | | Last modified: | 2022-08-22 | | Release date: | 2022-04-20 | | Identifier: | ~{N}-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide |
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 | | I0W | | Name: | 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate | | Formula: | C32 H39 Cl2 N6 O4 | | SMILES: | CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3ccc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5 | | InChi: | InChI=1S/C32H38Cl2N6O4/c1-22(41)35-19-23-4-7-39(8-5-23)21-24-14-29(25-16-26(33)18-27(34)17-25)37-31(15-24)44-28-2-3-30(36-20-28)40-12-10-38(11-13-40)9-6-32(42)43/h2-3,14-18,20,23H,4-13,19,21H2,1H3,(H,35,41)(H,42,43)/p+1 | | Definition date: | 2022-02-08 | | Last modified: | 2022-08-22 | | Release date: | 2022-04-20 | | Identifier: | 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate |
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