PC-Compounds ::= { { id { id cid 22997366 }, 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, 63, 64 }, element { cl, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 35, 35, 35 }, aid2 { 34, 25, 33, 27, 35, 11, 12, 13, 8, 14, 47, 14, 21, 19, 21, 9, 10, 36, 11, 37, 38, 12, 39, 40, 41, 42, 43, 44, 15, 45, 46, 16, 17, 18, 19, 20, 22, 48, 23, 49, 24, 25, 50, 28, 26, 51, 26, 52, 27, 53, 27, 54, 29, 30, 31, 55, 32, 56, 34, 57, 34, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, 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, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 107282, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 5532, 10, -3 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 28718, 10, -4 }, { 72641, 10, -4 }, { 66535, 10, -4 }, { 7052, 10, -3 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 58611, 10, -4 }, { 112651, 10, -4 }, { 84592, 10, -4 }, { 46453, 10, -4 }, { 112651, 10, -4 }, { 84592, 10, -4 }, { 46453, 10, -4 }, { 98622, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { 475, 10, -2 }, { 12259, 10, -4 }, { 32742, 10, -4 }, { -125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 12153, 10, -4 }, { 275, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { 32847, 10, -4 }, { 17292, 10, -4 }, { -475, 10, -2 }, { 27708, 10, -4 }, { 325, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 17225, 10, -4 }, { 425, 10, -2 }, { 42741, 10, -4 }, { 37, 10, -2 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -6, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { 5954, 10, -4 }, { -456, 10, -2 }, { -456, 10, -2 }, { 39046, 10, -4 }, { -537, 10, -2 }, { 456, 10, -2 }, { 213, 10, -2 }, { 537, 10, -2 }, { 294, 10, -2 }, { 22606, 10, -4 }, { 20304, 10, -4 }, { 11844, 10, -4 }, { 42718, 10, -4 }, { 48941, 10, -4 }, { 42765, 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 { 6, 6, 7, 7, 14, 15, 15, 16, 16, 17, 18, 19, 20, 22, 23, 24, 25, 28, 28, 29, 30, 31, 32 }, aid2 { 14, 21, 19, 21, 16, 17, 18, 19, 20, 22, 23, 24, 25, 26, 26, 27, 27, 29, 30, 31, 32, 34, 34 } } } } } }, 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 { 634, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07BB0000400000000000000000000000000000000003C78 C1020000000000B1F400001E02100000000C2EC19F2633F6F7C81400A003266264008288292127 A00998A03EEE988D2EA2C5FBDB84342A6ED01BCAE827B0D0130E24400102000240004880020400 048000000000000000'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 "N-(1-benzyl-4-piperidyl)-2-(4-chlorophenyl)-6,7-dimethoxy- quinazolin-4-amine" }, { 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 "2-(4-chlorophenyl)-6,7-dimethoxy-N-[1-(phenylmethyl)-4-pip eridinyl]-4-quinazolinamine" }, { 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 "N-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-6,7-d imethoxyquinazolin-4-amine" }, { 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 "N-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-6,7-dimethox yquinazolin-4-amine" }, { 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-(4-chlorophenyl)-6,7-dimethoxy-N-[1-(phenylmethyl)piperi din-4-yl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1-benzyl-4-piperidyl)-[2-(4-chlorophenyl)-6,7-dimethoxy-q uinazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H29ClN4O2/c1-34-25-16-23-24(17-26(25)35-2)31-2 7(20-8-10-21(29)11-9-20)32-28(23)30-22-12-14-33(15-13-22)18-19-6-4-3-5-7-19/h3 -11,16-17,22H,12-15,18H2,1-2H3,(H,30,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TVBGOQLSYLHAGC-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 { 62, 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 "488.1979039" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H29ClN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "489.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)NC4CCN(CC4)CC5= CC=CC=C5)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)NC4CCN(CC4)CC5= CC=CC=C5)OC" }, { 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 { 595, 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 "488.1979039" } }, count { heavy-atom 35, 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 } } }