PC-Compounds ::= { { id { id cid 56593134 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 15, 16, 22, 17, 52, 8, 11, 15, 6, 7, 15, 18, 19, 9, 13, 33, 10, 34, 35, 12, 36, 37, 12, 38, 39, 40, 41, 14, 42, 43, 16, 44, 45, 46, 47, 18, 20, 21, 19, 48, 23, 25, 24, 26, 49, 50, 51, 27, 53, 28, 54, 29, 55, 30, 56, 31, 57, 32, 58, 31, 59, 32, 60, 61, 62 }, order { double, single, single, single, single, single, single, single, single, single, single, double, 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, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 13, below 33, parity any, 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 }, conformers { { x { { 63301, 10, -4 }, { 2866, 10, -3 }, { 8638, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 81667, 10, -4 }, { 89757, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 95516, 10, -4 }, { 91448, 10, -4 }, { 96448, 10, -4 }, { 99583, 10, -4 }, { 104651, 10, -4 }, { 2, 10, 0 }, { 109528, 10, -4 }, { 112742, 10, -4 }, { 93705, 10, -4 }, { 105697, 10, -4 }, { 113596, 10, -4 }, { 121877, 10, -4 }, { 97773, 10, -4 }, { 114832, 10, -4 }, { 107718, 10, -4 }, { 122922, 10, -4 }, { 63301, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 102615, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 85732, 10, -4 }, { 113173, 10, -4 }, { 112093, 10, -4 }, { 87539, 10, -4 }, { 100681, 10, -4 }, { 119762, 10, -4 }, { 126893, 10, -4 }, { 94128, 10, -4 }, { 11548, 10, -3 }, { 11024, 10, -3 }, { 128586, 10, -4 } }, y { { 6783, 10, -4 }, { 26783, 10, -4 }, { -18444, 10, -4 }, { 21783, 10, -4 }, { 6783, 10, -4 }, { -3162, 10, -4 }, { 1085, 10, -3 }, { 26783, 10, -4 }, { 36783, 10, -4 }, { 41783, 10, -4 }, { 26783, 10, -4 }, { 36783, 10, -4 }, { 21783, 10, -4 }, { 26783, 10, -4 }, { 11783, 10, -4 }, { 21783, 10, -4 }, { -14377, 10, -4 }, { -5241, 10, -4 }, { 3419, 10, -4 }, { -23512, 10, -4 }, { -10309, 10, -4 }, { 21783, 10, -4 }, { -24558, 10, -4 }, { -16187, 10, -4 }, { -31602, 10, -4 }, { -364, 10, -4 }, { -33693, 10, -4 }, { -1212, 10, -3 }, { -40738, 10, -4 }, { 3703, 10, -4 }, { -41783, 10, -4 }, { -2175, 10, -4 }, { 20583, 10, -4 }, { 42609, 10, -4 }, { 35706, 10, -4 }, { 46532, 10, -4 }, { 46532, 10, -4 }, { 20957, 10, -4 }, { 2786, 10, -3 }, { 35706, 10, -4 }, { 42609, 10, -4 }, { 17034, 10, -4 }, { 17034, 10, -4 }, { 31533, 10, -4 }, { 31533, 10, -4 }, { 17034, 10, -4 }, { 17034, 10, -4 }, { 4067, 10, -4 }, { 27152, 10, -4 }, { 18683, 10, -4 }, { 16414, 10, -4 }, { -2461, 10, -3 }, { -19542, 10, -4 }, { -22353, 10, -4 }, { -30954, 10, -4 }, { 328, 10, -3 }, { -34341, 10, -4 }, { -15764, 10, -4 }, { -45754, 10, -4 }, { 9869, 10, -4 }, { -47447, 10, -4 }, { 347, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 8, 18, 20, 20, 21, 21, 23, 24, 25, 26, 27, 28, 29, 30 }, aid2 { 6, 7, 18, 19, 13, 19, 23, 25, 24, 26, 27, 28, 29, 30, 31, 32, 31, 32 } } } } } }, 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 { 574, 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 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 7 }, { 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 8000000000000001D000001E00080800000C6CE19E063F8093000600AA03346750041204042092 001E98003878888A662280911184700026CE0388D807B0C0E00E80000000000000000000000000 000000000000000000'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 "[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-[2-(3-methoxypro pyl)-1-piperidyl]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 "[4-[hydroxy(diphenyl)methyl]-2-triazolyl]-[2-(3-methoxypro pyl)-1-piperidinyl]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 "[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-[2-(3-methoxypro pyl)piperidin-1-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 "[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-[2-(3-methoxypro pyl)piperidin-1-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 "[2-(3-methoxypropyl)piperidin-1-yl]-[4-[oxidanyl(diphenyl) methyl]-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 "[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-[2-(3-methoxypro pyl)piperidino]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/C25H30N4O3/c1-32-18-10-16-22-15-8-9-17-28(22)24(3 0)29-26-19-23(27-29)25(31,20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-7,11-14,19,22 ,31H,8-10,15-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KQJQBFBNGWOZSP-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 { 39, 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 "434.23179083" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCCC1CCCCN1C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCCC1CCCCN1C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)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 { 805, 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 "434.23179083" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }