PC-Compounds ::= { { id { id cid 70197577 }, atoms { aid { 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 22, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 14, 21, 26, 21, 30, 37, 31, 38, 14, 17, 18, 19, 12, 15, 21, 13, 16, 20, 20, 23, 20, 24, 24, 61, 62, 13, 14, 39, 40, 41, 16, 42, 43, 44, 45, 22, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 25, 27, 25, 28, 29, 57, 58, 30, 59, 31, 60, 32, 33, 31, 34, 63, 35, 64, 36, 65, 36, 66, 67, 68, 69, 70, 71, 72, 73 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 13, bottom 14, below 39, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 98622, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 86301, 10, -4 }, { 72641, 10, -4 }, { 76301, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 81301, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 124602, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 133263, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 141923, 10, -4 }, { 133263, 10, -4 }, { 150583, 10, -4 }, { 141923, 10, -4 }, { 150583, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 95331, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 91051, 10, -4 }, { 91051, 10, -4 }, { 75741, 10, -4 }, { 67272, 10, -4 }, { 69541, 10, -4 }, { 70932, 10, -4 }, { 73201, 10, -4 }, { 81671, 10, -4 }, { 86671, 10, -4 }, { 78201, 10, -4 }, { 75932, 10, -4 }, { 128588, 10, -4 }, { 120617, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 6935, 10, -3 }, { 58611, 10, -4 }, { 141923, 10, -4 }, { 127893, 10, -4 }, { 155953, 10, -4 }, { 141923, 10, -4 }, { 155953, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { 2289, 10, -3 }, { 289, 10, -3 }, { 1789, 10, -3 }, { -6869, 10, -4 }, { -27352, 10, -4 }, { 2289, 10, -3 }, { 289, 10, -3 }, { -711, 10, -3 }, { -711, 10, -3 }, { -2211, 10, -3 }, { -3711, 10, -3 }, { 789, 10, -3 }, { 289, 10, -3 }, { 1789, 10, -3 }, { -711, 10, -3 }, { -1211, 10, -3 }, { 3155, 10, -3 }, { 2789, 10, -3 }, { 1423, 10, -3 }, { -1211, 10, -3 }, { 789, 10, -3 }, { 4021, 10, -3 }, { -1211, 10, -3 }, { -2711, 10, -3 }, { -2211, 10, -3 }, { 789, 10, -3 }, { -6764, 10, -4 }, { -27457, 10, -4 }, { 289, 10, -3 }, { -11902, 10, -4 }, { -22318, 10, -4 }, { 789, 10, -3 }, { -711, 10, -3 }, { 289, 10, -3 }, { -1211, 10, -3 }, { -711, 10, -3 }, { 3131, 10, -4 }, { -22385, 10, -4 }, { 1099, 10, -3 }, { 8716, 10, -4 }, { 1813, 10, -4 }, { -12936, 10, -4 }, { -6034, 10, -4 }, { -1686, 10, -3 }, { -1686, 10, -3 }, { 27565, 10, -4 }, { 35535, 10, -4 }, { 33259, 10, -4 }, { 3099, 10, -3 }, { 2252, 10, -3 }, { 1733, 10, -3 }, { 886, 10, -3 }, { 1113, 10, -3 }, { 4331, 10, -3 }, { 4558, 10, -3 }, { 3711, 10, -3 }, { 12639, 10, -4 }, { 12639, 10, -4 }, { -564, 10, -4 }, { -33656, 10, -4 }, { -4021, 10, -3 }, { -4021, 10, -3 }, { 1409, 10, -3 }, { -1021, 10, -3 }, { 599, 10, -3 }, { -1831, 10, -3 }, { -1021, 10, -3 }, { 3107, 10, -4 }, { 9331, 10, -4 }, { 3155, 10, -4 }, { -17004, 10, -4 }, { -19306, 10, -4 }, { -27766, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 23, 23, 24, 25, 27, 28, 29, 29, 30, 32, 33, 34, 35 }, aid2 { 20, 23, 20, 24, 14, 25, 27, 25, 28, 30, 31, 32, 33, 31, 34, 35, 36, 36 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 809, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07BB8000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000C2CE19E0633FEF7481400A80327727C008288292122 A0099821BEEC988D6EAAC4F9FB9C342A6EC61BCAE827B0D0330E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2S)-4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-1-benzylox ycarbonyl-piperazine-2-carbonyl]-ethyl-dimethyl-ammonium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[[(2S)-4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-phenylme thoxycarbonyl-2-piperazinyl]-oxomethyl]-ethyl-dimethylammonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-ph enylmethoxycarbonylpiperazine-2-carbonyl]-ethyl-dimethylazanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-phenylmet hoxycarbonylpiperazine-2-carbonyl]-ethyl-dimethylazanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2S)-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-1-phenylm ethoxycarbonyl-piperazin-2-yl]carbonyl-ethyl-dimethyl-azanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2S)-4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-1-carboben zoxy-piperazine-2-carbonyl]-ethyl-dimethyl-ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H35N6O5/c1-6-33(2,3)25(34)21-16-31(12-13-32(21 )27(35)38-17-18-10-8-7-9-11-18)26-29-20-15-23(37-5)22(36-4)14-19(20)24(28)30-2 6/h7-11,14-15,21H,6,12-13,16-17H2,1-5H3,(H2,28,29,30)/q+1/t21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VMYWBHPEKQJRAN-NRFANRHFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "523.26689324" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H35N6O5+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "523.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[N+](C)(C)C(=O)C1CN(CCN1C(=O)OCC2=CC=CC=C2)C3=NC4=CC(=C( C=C4C(=N3)N)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[N+](C)(C)C(=O)[C@@H]1CN(CCN1C(=O)OCC2=CC=CC=C2)C3=NC4=C C(=C(C=C4C(=N3)N)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 12, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "523.26689324" } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }