PC-Compounds ::= { { id { id cid 60193766 }, 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, 76, 77 }, element { 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 33, 33, 34, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 27, 68, 28, 32, 36, 9, 34, 15, 16, 19, 13, 18, 28, 17, 24, 57, 28, 33, 67, 35, 11, 12, 13, 14, 15, 39, 40, 16, 41, 42, 43, 44, 17, 21, 45, 46, 47, 48, 18, 27, 49, 20, 50, 51, 22, 23, 52, 24, 29, 25, 53, 54, 26, 55, 56, 30, 26, 58, 59, 60, 61, 62, 63, 31, 64, 32, 65, 32, 66, 34, 35, 37, 38, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 6, top 27, bottom 17, below 49, parity counterclockwise, 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, 76, 77 }, conformers { { x { { 63966, 10, -4 }, { 89946, 10, -4 }, { 2411, 10, -3 }, { 123094, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 98606, 10, -4 }, { 118094, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 82331, 10, -4 }, { 90422, 10, -4 }, { 48667, 10, -4 }, { 92113, 10, -4 }, { 97113, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 5043, 10, -3 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 107267, 10, -4 }, { 116402, 10, -4 }, { 108312, 10, -4 }, { 2, 10, 0 }, { 118481, 10, -4 }, { 100881, 10, -4 }, { 61845, 10, -4 }, { 5786, 10, -3 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 5786, 10, -3 }, { 61845, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 77995, 10, -4 }, { 6652, 10, -3 }, { 70505, 10, -4 }, { 8161, 10, -3 }, { 76131, 10, -4 }, { 81683, 10, -4 }, { 95437, 10, -4 }, { 87322, 10, -4 }, { 52577, 10, -4 }, { 90197, 10, -4 }, { 97777, 10, -4 }, { 102129, 10, -4 }, { 101261, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 54128, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 98606, 10, -4 }, { 63966, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 }, { 112417, 10, -4 }, { 11977, 10, -3 }, { 124546, 10, -4 }, { 105029, 10, -4 }, { 96273, 10, -4 }, { 96732, 10, -4 } }, y { { 37912, 10, -4 }, { 32912, 10, -4 }, { 1576, 10, -4 }, { 26276, 10, -4 }, { -17088, 10, -4 }, { 17912, 10, -4 }, { 2096, 10, -3 }, { 17912, 10, -4 }, { 34936, 10, -4 }, { 2912, 10, -4 }, { -2088, 10, -4 }, { -2088, 10, -4 }, { 7912, 10, -4 }, { 7912, 10, -4 }, { -12088, 10, -4 }, { -12088, 10, -4 }, { 17912, 10, -4 }, { 22912, 10, -4 }, { -27088, 10, -4 }, { -32088, 10, -4 }, { 4865, 10, -4 }, { -42033, 10, -4 }, { -2802, 10, -3 }, { 12912, 10, -4 }, { -44112, 10, -4 }, { -35452, 10, -4 }, { 32912, 10, -4 }, { 22912, 10, -4 }, { -4655, 10, -4 }, { 11998, 10, -4 }, { -5808, 10, -4 }, { 2575, 10, -4 }, { 22912, 10, -4 }, { 18845, 10, -4 }, { 32857, 10, -4 }, { -754, 10, -3 }, { 9063, 10, -4 }, { 39549, 10, -4 }, { 3738, 10, -4 }, { -3164, 10, -4 }, { -3164, 10, -4 }, { 3738, 10, -4 }, { 2086, 10, -4 }, { 8989, 10, -4 }, { -11011, 10, -4 }, { -17914, 10, -4 }, { -17914, 10, -4 }, { -11011, 10, -4 }, { 26012, 10, -4 }, { -26011, 10, -4 }, { -32914, 10, -4 }, { -25896, 10, -4 }, { -42033, 10, -4 }, { -48199, 10, -4 }, { -24376, 10, -4 }, { -22651, 10, -4 }, { 26853, 10, -4 }, { -50009, 10, -4 }, { -46634, 10, -4 }, { -39096, 10, -4 }, { -30844, 10, -4 }, { 31836, 10, -4 }, { 38738, 10, -4 }, { -9632, 10, -4 }, { 17058, 10, -4 }, { -11479, 10, -4 }, { 11712, 10, -4 }, { 44112, 10, -4 }, { -4991, 10, -4 }, { -13192, 10, -4 }, { -10088, 10, -4 }, { 7774, 10, -4 }, { 2999, 10, -4 }, { 10352, 10, -4 }, { 44156, 10, -4 }, { 43697, 10, -4 }, { 34941, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 7, 9, 14, 14, 18, 21, 21, 24, 29, 30, 31, 33, 33 }, aid2 { 9, 34, 17, 24, 35, 17, 21, 27, 24, 29, 30, 31, 32, 32, 34, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 832, 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 3 }, { 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 5 }, { 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 '00000371F07BB8000000000000000000000000000001E2C400003C58 8000000000005801FC00001E00140800000F2CE19E0633C6F3D99600A903A47256008288202532 20289921BF7CDA8E76FAC4B1BB9471A86ED69BD8E96790D0F30FA0000002000200004000000400 040000000000000000'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 "(1R)-1 '-(cyclopentylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-1-(hydroxymethyl)-7-methox y-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide" }, { 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 "(1R)-1 '-(cyclopentylmethyl)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methox y-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide" }, { 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 "(1R)-1'-(cyclopentylmethyl)-N-(3,5-dime thyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-p yrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide" }, { 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 "(1R)-1 '-(cyclopentylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-met hoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide" }, { 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 "(1R)-1 '-(cyclopentylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-met hoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide" }, { 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 "(1R)-1 '-(cyclopentylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-7-methoxy-1-methylol-spiro [3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H39N5O4/c1-18-26(19(2)38-32-18)31-28(36)34-17- 29(10-12-33(13-11-29)15-20-6-4-5-7-20)25-22-9-8-21(37-3)14-23(22)30-27(25)24(3 4)16-35/h8-9,14,20,24,30,35H,4-7,10-13,15-17H2,1-3H3,(H,31,36)/t24-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QLANCXFADYFDQK-DEOSSOPVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "521.30020474" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H39N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "521.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=NO1)C)NC(=O)N2CC3(CCN(CC3)CC4CCCC4)C5=C(C2CO)NC6= C5C=CC(=C6)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=NO1)C)NC(=O)N2CC3(CCN(CC3)CC4CCCC4)C5=C([C@@H]2CO )NC6=C5C=CC(=C6)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 { 107, 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 "521.30020474" } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }