PC-Compounds ::= { { id { id cid 56593130 }, 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 }, element { o, o, 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, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 12, 47, 13, 7, 9, 13, 5, 6, 13, 14, 21, 8, 32, 33, 10, 34, 35, 11, 36, 37, 11, 15, 16, 14, 17, 18, 21, 19, 38, 20, 39, 22, 24, 23, 25, 20, 40, 41, 42, 26, 43, 27, 44, 28, 45, 29, 46, 30, 48, 31, 49, 30, 50, 31, 51, 52, 53 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 97368, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 81777, 10, -4 }, { 73686, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 98413, 10, -4 }, { 63981, 10, -4 }, { 88468, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 108358, 10, -4 }, { 99458, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 83468, 10, -4 }, { 114236, 10, -4 }, { 91368, 10, -4 }, { 112426, 10, -4 }, { 108594, 10, -4 }, { 124181, 10, -4 }, { 92414, 10, -4 }, { 122371, 10, -4 }, { 109639, 10, -4 }, { 128249, 10, -4 }, { 101549, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 50646, 10, -4 }, { 42675, 10, -4 }, { 42675, 10, -4 }, { 50646, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 8599, 10, -3 }, { 111714, 10, -4 }, { 85704, 10, -4 }, { 108781, 10, -4 }, { 11361, 10, -3 }, { 102384, 10, -4 }, { 127826, 10, -4 }, { 87398, 10, -4 }, { 124893, 10, -4 }, { 115303, 10, -4 }, { 134415, 10, -4 }, { 102197, 10, -4 } }, y { { -16204, 10, -4 }, { -23577, 10, -4 }, { -8577, 10, -4 }, { -8577, 10, -4 }, { -12645, 10, -4 }, { 1368, 10, -4 }, { 1423, 10, -4 }, { 6423, 10, -4 }, { -13577, 10, -4 }, { 1423, 10, -4 }, { -8577, 10, -4 }, { -6258, 10, -4 }, { -13577, 10, -4 }, { -5213, 10, -4 }, { 6769, 10, -4 }, { -13924, 10, -4 }, { -7304, 10, -4 }, { 3687, 10, -4 }, { 1631, 10, -4 }, { -8785, 10, -4 }, { 3447, 10, -4 }, { 786, 10, -4 }, { 9565, 10, -4 }, { -16439, 10, -4 }, { 7754, 10, -4 }, { -259, 10, -4 }, { 1951, 10, -3 }, { -17484, 10, -4 }, { 17699, 10, -4 }, { -9394, 10, -4 }, { 23577, 10, -4 }, { 346, 10, -4 }, { 7249, 10, -4 }, { 11172, 10, -4 }, { 11172, 10, -4 }, { -18327, 10, -4 }, { -18327, 10, -4 }, { 12969, 10, -4 }, { -20123, 10, -4 }, { 4752, 10, -4 }, { -11906, 10, -4 }, { 9111, 10, -4 }, { 645, 10, -3 }, { 7043, 10, -4 }, { -21455, 10, -4 }, { 411, 10, -3 }, { -19848, 10, -4 }, { 4757, 10, -4 }, { 23154, 10, -4 }, { -23148, 10, -4 }, { 20221, 10, -4 }, { -10042, 10, -4 }, { 29743, 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 }, aid1 { 4, 4, 5, 6, 10, 10, 11, 14, 15, 16, 17, 17, 18, 18, 19, 22, 23, 24, 25, 26, 27, 28, 29 }, aid2 { 5, 6, 14, 21, 11, 15, 16, 21, 19, 20, 22, 24, 23, 25, 20, 26, 27, 28, 29, 30, 31, 30, 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 { 599, 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 4 }, { 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 3 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C60 C1000000000000B1D400001E00080800000C4CC19E043D8093000200AA03346750049204042092 001E9800387C888A662280911184700866CE0388D80790C0E00E80000000001000000000000000 200000000000000000'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-dihydro-1H-isoquinolin-2-yl-[4-[hydroxy(diphenyl)methy l]triazol-2-yl]methanone" }, { 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-dihydro-1H-isoquinolin-2-yl-[4-[hydroxy(diphenyl)methy l]-2-triazolyl]methanone" }, { 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-dihydro-1H-isoquinolin-2-yl-[4-[hydroxy(dipheny l)methyl]triazol-2-yl]methanone" }, { 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-dihydro-1H-isoquinolin-2-yl-[4-[hydroxy(diphenyl)methy l]triazol-2-yl]methanone" }, { 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-dihydro-1H-isoquinolin-2-yl-[4-[oxidanyl(diphenyl)meth yl]-1,2,3-triazol-2-yl]methanone" }, { 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-dihydro-1H-isoquinolin-2-yl-[4-[hydroxy(diphenyl)methy l]triazol-2-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H22N4O2/c30-24(28-16-15-19-9-7-8-10-20(19)18-2 8)29-26-17-23(27-29)25(31,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-14,17,31H,15- 16,18H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MWFPWPSSYHNDKD-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 { 4, 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 "410.17427596" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H22N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CC2=CC=CC=C21)C(=O)N3N=CC(=N3)C(C4=CC=CC=C4)(C5=CC=CC =C5)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CC2=CC=CC=C21)C(=O)N3N=CC(=N3)C(C4=CC=CC=C4)(C5=CC=CC =C5)O" }, { 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 { 712, 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 "410.17427596" } }, count { heavy-atom 31, 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 } } }