PC-Compounds ::= { { id { id cid 69688823 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { cl, o, o, n, n, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 36, 34, 39, 35, 40, 15, 16, 20, 14, 21, 22, 20, 59, 60, 20, 27, 22, 26, 22, 28, 28, 65, 66, 12, 13, 14, 17, 15, 41, 42, 16, 43, 44, 45, 46, 47, 48, 49, 50, 18, 19, 23, 51, 24, 52, 53, 54, 55, 25, 56, 25, 57, 58, 29, 30, 32, 33, 29, 31, 34, 61, 35, 62, 36, 63, 37, 64, 35, 38, 38, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 144942, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 99942, 10, -4 }, { 72622, 10, -4 }, { 99942, 10, -4 }, { 114942, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 89942, 10, -4 }, { 84942, 10, -4 }, { 99942, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 104942, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 104942, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 46641, 10, -4 }, { 119942, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 129942, 10, -4 }, { 114942, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 134942, 10, -4 }, { 119942, 10, -4 }, { 129942, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 80193, 10, -4 }, { 80193, 10, -4 }, { 98866, 10, -4 }, { 105768, 10, -4 }, { 77297, 10, -4 }, { 85267, 10, -4 }, { 91019, 10, -4 }, { 84116, 10, -4 }, { 109692, 10, -4 }, { 109692, 10, -4 }, { 103972, 10, -4 }, { 75913, 10, -4 }, { 78822, 10, -4 }, { 72622, 10, -4 }, { 66422, 10, -4 }, { 103972, 10, -4 }, { 75913, 10, -4 }, { 89942, 10, -4 }, { 93742, 10, -4 }, { 103042, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 133042, 10, -4 }, { 108742, 10, -4 }, { 60671, 10, -4 }, { 49932, 10, -4 }, { 116842, 10, -4 }, { 133042, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 } }, y { { 3387, 10, -3 }, { -9189, 10, -4 }, { -29672, 10, -4 }, { 789, 10, -3 }, { -9431, 10, -4 }, { 2521, 10, -3 }, { 1655, 10, -3 }, { -9431, 10, -4 }, { -24431, 10, -4 }, { -39431, 10, -4 }, { -9431, 10, -4 }, { -771, 10, -4 }, { -9431, 10, -4 }, { -14431, 10, -4 }, { 789, 10, -3 }, { -771, 10, -4 }, { -19431, 10, -4 }, { -24431, 10, -4 }, { -24431, 10, -4 }, { 1655, 10, -3 }, { 569, 10, -4 }, { -14431, 10, -4 }, { -34431, 10, -4 }, { -34431, 10, -4 }, { -39431, 10, -4 }, { -14431, 10, -4 }, { 2521, 10, -3 }, { -29431, 10, -4 }, { -24431, 10, -4 }, { -9084, 10, -4 }, { -29777, 10, -4 }, { 2521, 10, -3 }, { 3387, 10, -3 }, { -14223, 10, -4 }, { -24639, 10, -4 }, { 3387, 10, -3 }, { 42531, 10, -4 }, { 42531, 10, -4 }, { 811, 10, -4 }, { -39672, 10, -4 }, { 3215, 10, -4 }, { -4756, 10, -4 }, { -15537, 10, -4 }, { -11551, 10, -4 }, { -1918, 10, -3 }, { -1918, 10, -3 }, { 13996, 10, -4 }, { 1001, 10, -3 }, { -4756, 10, -4 }, { 3215, 10, -4 }, { -21331, 10, -4 }, { -21331, 10, -4 }, { 569, 10, -4 }, { 6769, 10, -4 }, { 569, 10, -4 }, { -37531, 10, -4 }, { -37531, 10, -4 }, { -45631, 10, -4 }, { 2521, 10, -3 }, { 3058, 10, -3 }, { -2885, 10, -4 }, { -35977, 10, -4 }, { 19841, 10, -4 }, { 3387, 10, -3 }, { -42531, 10, -4 }, { -42531, 10, -4 }, { 479, 10, -2 }, { 479, 10, -2 }, { 787, 10, -4 }, { 7011, 10, -4 }, { 835, 10, -4 }, { -39696, 10, -4 }, { -45872, 10, -4 }, { -39648, 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 { 8, 8, 9, 9, 17, 17, 18, 19, 23, 24, 26, 26, 27, 27, 28, 29, 30, 31, 32, 33, 34, 36, 37 }, aid2 { 22, 26, 22, 28, 18, 19, 23, 24, 25, 25, 29, 30, 32, 33, 29, 31, 34, 35, 36, 37, 35, 38, 38 } } } } } }, 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 { 835, 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 7 }, { 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 2 }, { 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 8 }, { 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 '00000371F07BB0000400000000000000000000000000000000003C78 C1020000000000B1F400001E02100000000E0EC19E2633F6F7481400A003266264008288292127 A00998203EEE988D2EA2C5FBDB84342A6EC01BCAE827B0D0D30FA0400102020240004080020404 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 "4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]m ethyl]-N'-(3-chlorophenyl)-4-phenyl-piperidine-1-carboxamidine" }, { 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-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)-methylamino]met hyl]-N'-(3-chlorophenyl)-4-phenyl-1-piperidinecarboximidamide" }, { 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-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]met hyl]-N'-(3-chlorophenyl)-4-phenylpiperidine-1-carboximidamide" }, { 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-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]met hyl]-N'-(3-chlorophenyl)-4-phenylpiperidine-1-carboximidamide" }, { 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 "4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino] methyl]-N'-(3-chlorophenyl)-4-phenyl-piperidine-1-carboximidamide" }, { 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-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]m ethyl]-N'-(3-chlorophenyl)-4-phenyl-piperidine-1-carboxamidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H34ClN7O2/c1-37(29-35-24-18-26(40-3)25(39-2)17 -23(24)27(32)36-29)19-30(20-8-5-4-6-9-20)12-14-38(15-13-30)28(33)34-22-11-7-10 -21(31)16-22/h4-11,16-18H,12-15,19H2,1-3H3,(H2,33,34)(H2,32,35,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SUUDLURUHSWCRR-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 { 52, 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 "559.2462510" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H34ClN7O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "560.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CC1(CCN(CC1)C(=NC2=CC(=CC=C2)Cl)N)C3=CC=CC=C3)C4=NC5=CC (=C(C=C5C(=N4)N)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CC1(CCN(CC1)C(=NC2=CC(=CC=C2)Cl)N)C3=CC=CC=C3)C4=NC5=CC (=C(C=C5C(=N4)N)OC)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 { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.2462510" } }, count { heavy-atom 40, 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 } } }