PC-Compounds ::= { { id { id cid 71268306 }, 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, 75 }, element { cl, o, o, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 35, 35, 36, 36, 37, 37, 38, 38, 40, 40, 40, 41, 41, 41 }, aid2 { 39, 11, 19, 19, 33, 40, 34, 41, 14, 15, 18, 18, 24, 18, 26, 19, 25, 54, 26, 64, 65, 12, 13, 16, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 17, 50, 51, 20, 21, 22, 52, 23, 53, 28, 55, 28, 56, 27, 29, 30, 31, 57, 27, 32, 58, 33, 59, 35, 36, 60, 61, 62, 34, 63, 34, 37, 66, 38, 67, 39, 68, 39, 69, 70, 71, 72, 73, 74, 75 }, order { single, single, single, double, 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, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 25, above 9, top 30, bottom 31, below 57, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 159942, 10, -4 }, { 99942, 10, -4 }, { 99942, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 114942, 10, -4 }, { 55301, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 94942, 10, -4 }, { 89942, 10, -4 }, { 63961, 10, -4 }, { 104942, 10, -4 }, { 79942, 10, -4 }, { 94942, 10, -4 }, { 74942, 10, -4 }, { 89942, 10, -4 }, { 46641, 10, -4 }, { 119942, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 79942, 10, -4 }, { 37702, 10, -4 }, { 129942, 10, -4 }, { 114942, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 134942, 10, -4 }, { 134942, 10, -4 }, { 144942, 10, -4 }, { 144942, 10, -4 }, { 149942, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 85267, 10, -4 }, { 77297, 10, -4 }, { 92063, 10, -4 }, { 96048, 10, -4 }, { 70501, 10, -4 }, { 66516, 10, -4 }, { 77297, 10, -4 }, { 85267, 10, -4 }, { 99692, 10, -4 }, { 99692, 10, -4 }, { 76842, 10, -4 }, { 101142, 10, -4 }, { 118042, 10, -4 }, { 68742, 10, -4 }, { 93042, 10, -4 }, { 123042, 10, -4 }, { 76842, 10, -4 }, { 37773, 10, -4 }, { 109573, 10, -4 }, { 111842, 10, -4 }, { 120312, 10, -4 }, { 37773, 10, -4 }, { 60671, 10, -4 }, { 49932, 10, -4 }, { 131842, 10, -4 }, { 131842, 10, -4 }, { 148042, 10, -4 }, { 148042, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 } }, y { { -13091, 10, -4 }, { 4229, 10, -4 }, { -13091, 10, -4 }, { -5529, 10, -4 }, { -26012, 10, -4 }, { -5771, 10, -4 }, { -5771, 10, -4 }, { -2077, 10, -3 }, { -4431, 10, -4 }, { -3577, 10, -3 }, { 4229, 10, -4 }, { 9229, 10, -4 }, { -5771, 10, -4 }, { 4229, 10, -4 }, { -1077, 10, -3 }, { 1289, 10, -3 }, { 2155, 10, -3 }, { -1077, 10, -3 }, { -4431, 10, -4 }, { 2155, 10, -3 }, { 3021, 10, -3 }, { 3021, 10, -3 }, { 3887, 10, -3 }, { -1077, 10, -3 }, { -13091, 10, -4 }, { -2577, 10, -3 }, { -2077, 10, -3 }, { 3887, 10, -3 }, { -5424, 10, -4 }, { -13091, 10, -4 }, { -21751, 10, -4 }, { -26117, 10, -4 }, { -10562, 10, -4 }, { -20979, 10, -4 }, { -4431, 10, -4 }, { -21751, 10, -4 }, { -4431, 10, -4 }, { -21751, 10, -4 }, { -13091, 10, -4 }, { 4471, 10, -4 }, { -36012, 10, -4 }, { 13979, 10, -4 }, { 13979, 10, -4 }, { -11597, 10, -4 }, { -4694, 10, -4 }, { 10056, 10, -4 }, { 3153, 10, -4 }, { -1552, 10, -3 }, { -1552, 10, -3 }, { 8904, 10, -4 }, { 16875, 10, -4 }, { 16181, 10, -4 }, { 3021, 10, -3 }, { 939, 10, -4 }, { 3021, 10, -3 }, { 4424, 10, -3 }, { -7722, 10, -4 }, { 4424, 10, -3 }, { 776, 10, -4 }, { -18651, 10, -4 }, { -27121, 10, -4 }, { -24851, 10, -4 }, { -32317, 10, -4 }, { -3887, 10, -3 }, { -3887, 10, -3 }, { 939, 10, -4 }, { -27121, 10, -4 }, { 939, 10, -4 }, { -27121, 10, -4 }, { 4447, 10, -4 }, { 10671, 10, -4 }, { 4495, 10, -4 }, { -36036, 10, -4 }, { -42212, 10, -4 }, { -35988, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 17, 17, 20, 21, 22, 23, 24, 24, 25, 26, 27, 29, 30, 30, 32, 33, 35, 36, 37, 38 }, aid2 { 18, 24, 18, 26, 20, 21, 22, 23, 28, 28, 27, 29, 31, 27, 32, 33, 35, 36, 34, 34, 37, 38, 39, 39 } } } } } }, 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 { 831, 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 8 }, { 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 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 "2021.05.07" }, value binary '00000371F07BB8000400000000000000000000000000000000003C78 C1020000000000B1F400001E02100000000C6EC19E2633FEF7C81400A80326627C008288292127 A00998A03EEE998D2EA2C5FBDB8C342A6ED61BCAE827B0D0F30E24400102000240004880020400 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 "[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-benzyl-4-pipe ridyl] N-[1-(4-chlorophenyl)ethyl]carbamate" }, { 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 "N-[1-(4-chlorophenyl)ethyl]carbamic acid [1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(phenylmethyl)-4-piperidinyl] ester" }, { 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 "[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidi n-4-yl] N-[1-(4-chlorophenyl)ethyl]carbamate" }, { 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 "[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidi n-4-yl] N-[1-(4-chlorophenyl)ethyl]carbamate" }, { 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 "[1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-4-(phenylmethy l)piperidin-4-yl] N-[1-(4-chlorophenyl)ethyl]carbamate" }, { 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 "N-[1-(4-chlorophenyl)ethyl]carbamic acid [1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-benzyl-4-piperidyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H34ClN5O4/c1-20(22-9-11-23(32)12-10-22)34-30(3 8)41-31(19-21-7-5-4-6-8-21)13-15-37(16-14-31)29-35-25-18-27(40-3)26(39-2)17-24 (25)28(33)36-29/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,34,38)(H2,33,35,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SQSWRZNKWGYFPS-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 "575.2299323" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H34ClN5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "576.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=C(C=C1)Cl)NC(=O)OC2(CCN(CC2)C3=NC4=CC(=C(C=C4C(=N 3)N)OC)OC)CC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=C(C=C1)Cl)NC(=O)OC2(CCN(CC2)C3=NC4=CC(=C(C=C4C(=N 3)N)OC)OC)CC5=CC=CC=C5" }, { 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 { 112, 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 "575.2299323" } }, count { heavy-atom 41, 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 } } }