PC-Compounds ::= { { id { id cid 55473 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 20, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26 }, aid2 { 17, 21, 26, 55, 8, 9, 13, 22, 23, 49, 7, 23, 25, 23, 24, 24, 10, 27, 28, 11, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 14, 37, 38, 15, 16, 17, 39, 18, 40, 19, 19, 41, 42, 21, 22, 43, 44, 45, 46, 47, 48, 26, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 48198, 10, -4 }, { 24067, 10, -4 }, { 74179, 10, -4 }, { 30878, 10, -4 }, { 38968, 10, -4 }, { 22788, 10, -4 }, { 35878, 10, -4 }, { 82839, 10, -4 }, { 74179, 10, -4 }, { 915, 10, -2 }, { 82839, 10, -4 }, { 915, 10, -2 }, { 65519, 10, -4 }, { 65519, 10, -4 }, { 56859, 10, -4 }, { 74179, 10, -4 }, { 56859, 10, -4 }, { 74179, 10, -4 }, { 65519, 10, -4 }, { 39538, 10, -4 }, { 48198, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 25878, 10, -4 }, { 48479, 10, -4 }, { 2, 10, 0 }, { 78854, 10, -4 }, { 86825, 10, -4 }, { 72059, 10, -4 }, { 68073, 10, -4 }, { 9362, 10, -3 }, { 97605, 10, -4 }, { 86825, 10, -4 }, { 78854, 10, -4 }, { 97605, 10, -4 }, { 9362, 10, -3 }, { 63398, 10, -4 }, { 59413, 10, -4 }, { 51489, 10, -4 }, { 79548, 10, -4 }, { 79548, 10, -4 }, { 65519, 10, -4 }, { 37418, 10, -4 }, { 33432, 10, -4 }, { 50319, 10, -4 }, { 54304, 10, -4 }, { 41659, 10, -4 }, { 45644, 10, -4 }, { 25508, 10, -4 }, { 50395, 10, -4 }, { 54375, 10, -4 }, { 46563, 10, -4 }, { 15693, 10, -4 }, { 1486, 10, -3 }, { 20423, 10, -4 } }, y { { 13815, 10, -4 }, { -58799, 10, -4 }, { 48815, 10, -4 }, { -16185, 10, -4 }, { -32063, 10, -4 }, { -32063, 10, -4 }, { -41573, 10, -4 }, { 43815, 10, -4 }, { 58815, 10, -4 }, { 48815, 10, -4 }, { 63815, 10, -4 }, { 58815, 10, -4 }, { 43815, 10, -4 }, { 33815, 10, -4 }, { 28815, 10, -4 }, { 28815, 10, -4 }, { 18815, 10, -4 }, { 18815, 10, -4 }, { 13815, 10, -4 }, { -1185, 10, -4 }, { 3815, 10, -4 }, { -11185, 10, -4 }, { -26185, 10, -4 }, { -41573, 10, -4 }, { -28973, 10, -4 }, { -49664, 10, -4 }, { 39066, 10, -4 }, { 39066, 10, -4 }, { 64641, 10, -4 }, { 57738, 10, -4 }, { 42989, 10, -4 }, { 49892, 10, -4 }, { 68564, 10, -4 }, { 68564, 10, -4 }, { 57738, 10, -4 }, { 64641, 10, -4 }, { 49641, 10, -4 }, { 42738, 10, -4 }, { 31915, 10, -4 }, { 31915, 10, -4 }, { 15715, 10, -4 }, { 7615, 10, -4 }, { 4641, 10, -4 }, { -2262, 10, -4 }, { -2011, 10, -4 }, { 4892, 10, -4 }, { -17011, 10, -4 }, { -10108, 10, -4 }, { -13085, 10, -4 }, { -34869, 10, -4 }, { -27057, 10, -4 }, { -23076, 10, -4 }, { -45204, 10, -4 }, { -53131, 10, -4 }, { -63815, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 14, 14, 15, 16, 17, 18 }, aid2 { 7, 23, 23, 24, 24, 15, 16, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 394, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000001600000003C40 0000000000000001C000001E00180800000C04E19B06331687C81600A2022262240492880B20A0 A01DC8801E0C888E3E2284B91B863828FED81398A807B0C0100E00000100000000000000020000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1-methyl-5-[3-[3-(1-piperidylmethyl)phenoxy]propylamino]- 1,2,4-triazol-3-yl]methanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1-methyl-5-[3-[3-(1-piperidinylmethyl)phenoxy]propylamino ]-1,2,4-triazol-3-yl]methanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamin o]-1,2,4-triazol-3-yl]methanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamin o]-1,2,4-triazol-3-yl]methanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamin o]-1,2,4-triazol-3-yl]methanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1-methyl-5-[3-[3-(piperidinomethyl)phenoxy]propylamino]-1 ,2,4-triazol-3-yl]methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-2 6-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3, (H,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VTLNPNNUIJHJQB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 22, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "359.23212518" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H29N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "359.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 754, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "359.23212518" } }, count { heavy-atom 26, 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 } } }