PC-Compounds ::= { { id { id cid 72676078 }, 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 { 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, 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, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 30, 30, 32, 32, 33, 33, 33, 34, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 24, 64, 29, 31, 33, 9, 34, 11, 14, 15, 20, 25, 27, 21, 22, 29, 29, 32, 65, 35, 11, 13, 16, 17, 38, 39, 15, 18, 19, 40, 20, 23, 20, 24, 41, 42, 43, 21, 44, 45, 22, 46, 47, 19, 48, 49, 50, 51, 52, 53, 54, 55, 25, 26, 56, 57, 28, 30, 58, 59, 60, 61, 31, 62, 31, 63, 34, 35, 66, 67, 68, 36, 37, 69, 70, 71, 72, 73, 74 }, 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, double, 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, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 20, bottom 24, below 41, 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 }, conformers { { x { { 81286, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 76286, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 86286, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 98606, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 103607, 10, -4 }, { 108607, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 48667, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 72626, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 2, 10, 0 }, { 73196, 10, -4 }, { 89376, 10, -4 }, { 63685, 10, -4 }, { 98887, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 100211, 10, -4 }, { 77995, 10, -4 }, { 93932, 10, -4 }, { 85961, 10, -4 }, { 61845, 10, -4 }, { 5786, 10, -3 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 98857, 10, -4 }, { 108356, 10, -4 }, { 114433, 10, -4 }, { 109683, 10, -4 }, { 5786, 10, -3 }, { 61845, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 70505, 10, -4 }, { 6652, 10, -3 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 81286, 10, -4 }, { 86655, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 }, { 65601, 10, -4 }, { 57789, 10, -4 }, { 61769, 10, -4 }, { 100803, 10, -4 }, { 104783, 10, -4 }, { 96971, 10, -4 } }, y { { 44594, 10, -4 }, { -25406, 10, -4 }, { 8258, 10, -4 }, { -50794, 10, -4 }, { 24594, 10, -4 }, { 27642, 10, -4 }, { -10406, 10, -4 }, { -25406, 10, -4 }, { -50794, 10, -4 }, { 9594, 10, -4 }, { 14594, 10, -4 }, { 24594, 10, -4 }, { 14594, 10, -4 }, { 29594, 10, -4 }, { 29594, 10, -4 }, { 4594, 10, -4 }, { 4594, 10, -4 }, { 15934, 10, -4 }, { 24594, 10, -4 }, { 24594, 10, -4 }, { -5406, 10, -4 }, { -5406, 10, -4 }, { 11547, 10, -4 }, { 39594, 10, -4 }, { 19594, 10, -4 }, { 2027, 10, -4 }, { 37147, 10, -4 }, { 1868, 10, -3 }, { -20406, 10, -4 }, { 874, 10, -4 }, { 9257, 10, -4 }, { -35406, 10, -4 }, { -858, 10, -4 }, { -41284, 10, -4 }, { -41284, 10, -4 }, { -38194, 10, -4 }, { -38194, 10, -4 }, { 8768, 10, -4 }, { 15671, 10, -4 }, { 30583, 10, -4 }, { 32694, 10, -4 }, { 34344, 10, -4 }, { 34344, 10, -4 }, { 1042, 10, -3 }, { 3518, 10, -4 }, { 3518, 10, -4 }, { 1042, 10, -3 }, { 11949, 10, -4 }, { 11949, 10, -4 }, { 22474, 10, -4 }, { 307, 10, -2 }, { -4329, 10, -4 }, { -11232, 10, -4 }, { -11232, 10, -4 }, { -4329, 10, -4 }, { 4542, 10, -3 }, { 38518, 10, -4 }, { -2949, 10, -4 }, { 39073, 10, -4 }, { 4304, 10, -3 }, { 35221, 10, -4 }, { 2374, 10, -3 }, { -4797, 10, -4 }, { 50794, 10, -4 }, { -22306, 10, -4 }, { 1691, 10, -4 }, { -651, 10, -3 }, { -3406, 10, -4 }, { -32297, 10, -4 }, { -36278, 10, -4 }, { -4409, 10, -3 }, { -4409, 10, -3 }, { -36278, 10, -4 }, { -32297, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 9, 13, 13, 14, 23, 23, 25, 26, 28, 30, 32, 32 }, aid2 { 9, 34, 20, 25, 35, 20, 23, 24, 25, 26, 28, 30, 31, 31, 34, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 833, 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 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 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 '00000371F07BB800000000000000000000001800000162C000003C58 8000000000005801FC00001E00140800000F2CE19E0633C6F3DC1600A903A47256008288202532 2028D821BF7CDA8E76FAC4B1BB9471A86EC69BD8E96790D0F30FA0000002000200004000000400 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 "2-(cyclopropylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-1-(hyd roxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4 '-piperidine]-1'-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 "2-(cyclopropylmethyl)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hyd roxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[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 "2-(cyclopropylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4- yl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4 ,4'-piperidine]-1'-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 "2-(cyclopropylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-( hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4 '-piperidine]-1'-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 "2-(cyclopropylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-( hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4 '-piperidine]-1'-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 "2-(cyclopropylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-7-meth oxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,4'-piperidine]-1 '-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/C28H37N5O4/c1-17-25(18(2)37-30-17)29-27(35)32-11- 9-28(10-12-32)16-33(14-19-5-6-19)23(15-34)26-24(28)21-8-7-20(36-4)13-22(21)31( 26)3/h7-8,13,19,23,34H,5-6,9-12,14-16H2,1-4H3,(H,29,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UMZMETCWXDFGRE-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 { 24, 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 "507.28455468" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H37N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "507.6" }, { 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)N2CCC3(CC2)CN(C(C4=C3C5=C(N4C)C=C(C=C 5)OC)CO)CC6CC6" }, { 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)N2CCC3(CC2)CN(C(C4=C3C5=C(N4C)C=C(C=C 5)OC)CO)CC6CC6" }, { 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 { 96, 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 "507.28455468" } }, count { heavy-atom 37, 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 } } }