PC-Compounds ::= { { id { id cid 68723953 }, 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, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 26, 27, 9, 10, 11, 11, 12, 11, 14, 12, 15, 38, 7, 8, 28, 29, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 13, 14, 17, 18, 16, 39, 40, 19, 41, 42, 20, 43, 21, 44, 22, 23, 21, 45, 46, 24, 47, 25, 48, 26, 49, 26, 50, 51, 52, 53 }, order { 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, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 { { 89962, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 68656, 10, -4 }, { 76626, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 41291, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 83762, 10, -4 }, { 89962, 10, -4 }, { 96162, 10, -4 } }, y { { -35, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { -0, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { 45, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { -15, 10, -1 }, { 9653, 10, -4 }, { 30347, 10, -4 }, { -2, 10, 0 }, { 14792, 10, -4 }, { 25208, 10, -4 }, { -3, 10, 0 }, { -15, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { 24174, 10, -4 }, { 31077, 10, -4 }, { 4975, 10, -3 }, { 4975, 10, -3 }, { 2025, 10, -3 }, { 2025, 10, -3 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { -31, 10, -2 }, { -6077, 10, -4 }, { 826, 10, -4 }, { -13923, 10, -4 }, { -20826, 10, -4 }, { 3454, 10, -4 }, { 36546, 10, -4 }, { 11671, 10, -4 }, { 28329, 10, -4 }, { -331, 10, -2 }, { -88, 10, -2 }, { -412, 10, -2 }, { -169, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 12, 13, 13, 14, 17, 18, 19, 19, 20, 22, 23, 24, 25 }, aid2 { 11, 12, 11, 14, 13, 14, 17, 18, 20, 21, 22, 23, 21, 24, 25, 26, 26 } } } } } }, 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 { 434, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 6 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266264008288292122 A00998A03E6C988C2EA2C4F9DB8434286CD013C8E82790C0800E20000000000200004000000000 040000000000000000'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 "N-[2-(4-methoxyphenyl)ethyl]-2-(1-piperidyl)quinazolin-4-a mine" }, { 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 "N-[2-(4-methoxyphenyl)ethyl]-2-(1-piperidinyl)-4-quinazoli namine" }, { 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 "N-[2-(4-methoxyphenyl)ethyl]-2-piperidin-1-ylquinaz olin-4-amine" }, { 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 "N-[2-(4-methoxyphenyl)ethyl]-2-piperidin-1-ylquinazolin-4- amine" }, { 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 "N-[2-(4-methoxyphenyl)ethyl]-2-piperidin-1-yl-quinazolin-4 -amine" }, { 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 "2-(4-methoxyphenyl)ethyl-(2-piperidinoquinazolin-4-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H26N4O/c1-27-18-11-9-17(10-12-18)13-14-23-21-1 9-7-3-4-8-20(19)24-22(25-21)26-15-5-2-6-16-26/h3-4,7-12H,2,5-6,13-16H2,1H3,(H, 23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DLBMKMOTTSGHPH-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 { 51, 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 "362.21066147" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H26N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)CCNC2=NC(=NC3=CC=CC=C32)N4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)CCNC2=NC(=NC3=CC=CC=C32)N4CCCCC4" }, { 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 { 503, 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 "362.21066147" } }, count { heavy-atom 27, 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 } } }