PC-Compounds ::= { { id { id cid 70698655 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 31, 24, 32, 25, 33, 28, 34, 8, 9, 16, 10, 11, 12, 16, 10, 12, 11, 13, 15, 18, 19, 14, 35, 17, 22, 20, 21, 36, 18, 23, 37, 26, 27, 25, 38, 24, 39, 40, 41, 42, 43, 44, 45, 28, 28, 29, 46, 30, 47, 31, 48, 31, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 67894, 10, -4 }, { 97894, 10, -4 }, { 87895, 10, -4 }, { 59234, 10, -4 }, { 76554, 10, -4 }, { 43936, 10, -4 }, { 59234, 10, -4 }, { 67894, 10, -4 }, { 67894, 10, -4 }, { 76554, 10, -4 }, { 49772, 10, -4 }, { 67734, 10, -4 }, { 76714, 10, -4 }, { 72895, 10, -4 }, { 49772, 10, -4 }, { 85735, 10, -4 }, { 85654, 10, -4 }, { 42329, 10, -4 }, { 82894, 10, -4 }, { 67894, 10, -4 }, { 76675, 10, -4 }, { 94414, 10, -4 }, { 72895, 10, -4 }, { 87894, 10, -4 }, { 32823, 10, -4 }, { 44391, 10, -4 }, { 82895, 10, -4 }, { 2538, 10, -3 }, { 36948, 10, -4 }, { 27443, 10, -4 }, { 72895, 10, -4 }, { 102894, 10, -4 }, { 97894, 10, -4 }, { 62329, 10, -4 }, { 47846, 10, -4 }, { 90988, 10, -4 }, { 85994, 10, -4 }, { 61694, 10, -4 }, { 82875, 10, -4 }, { 76651, 10, -4 }, { 70475, 10, -4 }, { 97493, 10, -4 }, { 99795, 10, -4 }, { 91335, 10, -4 }, { 31545, 10, -4 }, { 50284, 10, -4 }, { 19487, 10, -4 }, { 38226, 10, -4 }, { 67525, 10, -4 }, { 75995, 10, -4 }, { 78264, 10, -4 }, { 108263, 10, -4 }, { 105994, 10, -4 }, { 97525, 10, -4 }, { 97894, 10, -4 }, { 104094, 10, -4 }, { 97894, 10, -4 } }, y { { -25957, 10, -4 }, { -35837, 10, -4 }, { -18516, 10, -4 }, { -35836, 10, -4 }, { 13804, 10, -4 }, { 3804, 10, -4 }, { 8804, 10, -4 }, { 3804, 10, -4 }, { 18804, 10, -4 }, { -1196, 10, -4 }, { 13804, 10, -4 }, { 757, 10, -4 }, { 29219, 10, -4 }, { 34497, 10, -4 }, { -9855, 10, -4 }, { 16852, 10, -4 }, { 29289, 10, -4 }, { 18873, 10, -4 }, { -5922, 10, -4 }, { -9856, 10, -4 }, { -18516, 10, -4 }, { 44497, 10, -4 }, { 34255, 10, -4 }, { -27176, 10, -4 }, { -18516, 10, -4 }, { -2815, 10, -4 }, { -15707, 10, -4 }, { -27176, 10, -4 }, { -9493, 10, -4 }, { -22385, 10, -4 }, { -19279, 10, -4 }, { -44497, 10, -4 }, { -9856, 10, -4 }, { -35837, 10, -4 }, { 32257, 10, -4 }, { 22745, 10, -4 }, { 15711, 10, -4 }, { -4487, 10, -4 }, { -18516, 10, -4 }, { 44521, 10, -4 }, { 50697, 10, -4 }, { 44473, 10, -4 }, { 28874, 10, -4 }, { 37335, 10, -4 }, { 39637, 10, -4 }, { 3252, 10, -4 }, { -17633, 10, -4 }, { -7567, 10, -4 }, { -28452, 10, -4 }, { -47597, 10, -4 }, { -49866, 10, -4 }, { -41397, 10, -4 }, { -12956, 10, -4 }, { -4487, 10, -4 }, { -6756, 10, -4 }, { -42037, 10, -4 }, { -35837, 10, -4 }, { -29637, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 13, 14, 15, 15, 17, 19, 19, 20, 21, 24, 25, 26, 27, 29, 30 }, aid2 { 8, 9, 16, 10, 11, 12, 16, 10, 12, 11, 13, 18, 14, 17, 20, 21, 18, 26, 27, 25, 24, 28, 28, 29, 30, 31, 31 } } } } } }, charge 0, 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 { 664, 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 5 }, { 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 0 }, { 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 5 }, { 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 '00000371E07B30000010000000000000000000000001600000003C60 C1000000000058B1F400001E0040000001AC0C819E0637D6B70C1C00A0032463640082882D3132 A409D8203EFCB88D6FE2C4F9DB94342A6DC017CAEA37B0F0FF0EAA000148001040205400029000 208040000000000000'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 "3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)i midazo[1,5-a]quinoxaline" }, { 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 "3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)i midazo[1,5-a]quinoxaline" }, { 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 "3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)i midazo[1,5-a]quinoxaline" }, { 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 "3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)i midazo[1,5-a]quinoxaline" }, { 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 "3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)i midazo[1,5-a]quinoxaline" }, { 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 "3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)i midazo[1,5-a]quinoxaline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H24BrN3O3/c1-15-10-20-21(11-16(15)2)31-14-29-2 4(17-6-8-19(28)9-7-17)26(31)25(30-20)18-12-22(32-3)27(34-5)23(13-18)33-4/h6-14 H,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NLDKUALNSPNTMN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 69, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "517.10010" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H24BrN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "518.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1C)N3C=NC(=C3C(=N2)C4=CC(=C(C(=C4)OC)OC)OC)C5 =CC=C(C=C5)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1C)N3C=NC(=C3C(=N2)C4=CC(=C(C(=C4)OC)OC)OC)C5 =CC=C(C=C5)Br" }, { 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 { 579, 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 "517.10010" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }