PC-Compounds ::= { { id { id cid 60184293 }, 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 }, element { o, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 28, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 22, 56, 23, 25, 29, 33, 10, 31, 12, 17, 23, 18, 19, 25, 16, 21, 47, 25, 30, 57, 32, 12, 13, 14, 15, 36, 37, 16, 20, 18, 38, 39, 19, 40, 41, 17, 22, 42, 43, 44, 45, 46, 21, 24, 26, 48, 49, 28, 27, 50, 29, 51, 29, 52, 53, 54, 55, 31, 32, 34, 35, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 6, top 22, bottom 16, below 42, 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 }, conformers { { x { { 63966, 10, -4 }, { 89946, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 76286, 10, -4 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 81286, 10, -4 }, { 86286, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 5043, 10, -3 }, { 72626, 10, -4 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 98606, 10, -4 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 73196, 10, -4 }, { 89376, 10, -4 }, { 2, 10, 0 }, { 63685, 10, -4 }, { 98887, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 61845, 10, -4 }, { 5786, 10, -3 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 77995, 10, -4 }, { 5786, 10, -3 }, { 61845, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 52577, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 54128, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 95506, 10, -4 }, { 103976, 10, -4 }, { 101707, 10, -4 }, { 63966, 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 }, { 39594, 10, -4 }, { -25406, 10, -4 }, { 8258, 10, -4 }, { -50794, 10, -4 }, { 24594, 10, -4 }, { -10406, 10, -4 }, { 27642, 10, -4 }, { -25406, 10, -4 }, { -50794, 10, -4 }, { 9594, 10, -4 }, { 14594, 10, -4 }, { 14594, 10, -4 }, { 4594, 10, -4 }, { 4594, 10, -4 }, { 24594, 10, -4 }, { 29594, 10, -4 }, { -5406, 10, -4 }, { -5406, 10, -4 }, { 11547, 10, -4 }, { 19594, 10, -4 }, { 39594, 10, -4 }, { 29594, 10, -4 }, { 2027, 10, -4 }, { -20406, 10, -4 }, { 1868, 10, -3 }, { 874, 10, -4 }, { 24594, 10, -4 }, { 9257, 10, -4 }, { -35406, 10, -4 }, { -41284, 10, -4 }, { -41284, 10, -4 }, { -858, 10, -4 }, { -38194, 10, -4 }, { -38194, 10, -4 }, { 8768, 10, -4 }, { 15671, 10, -4 }, { 1042, 10, -3 }, { 3518, 10, -4 }, { 3518, 10, -4 }, { 1042, 10, -3 }, { 32694, 10, -4 }, { -4329, 10, -4 }, { -11232, 10, -4 }, { -11232, 10, -4 }, { -4329, 10, -4 }, { 33535, 10, -4 }, { 38518, 10, -4 }, { 4542, 10, -3 }, { -2949, 10, -4 }, { 2374, 10, -3 }, { -4797, 10, -4 }, { 19225, 10, -4 }, { 21494, 10, -4 }, { 29964, 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, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 10, 13, 13, 17, 20, 20, 21, 24, 26, 27, 30, 30 }, aid2 { 10, 31, 16, 21, 32, 16, 20, 22, 21, 24, 26, 27, 29, 29, 31, 32 } } } } } }, 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 { 805, 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 3 }, { 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 '00000371E07BB800000000000000000000000000000162C000003C58 8000000000005801FC00001E00140800000E2CE19E0633C6F3D99600A903A57256008288202532 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)-2-acetyl-N-(3,5-dimethylisoxazol-4-yl)-1-(hydroxymeth yl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[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 "(1R)-2-acetyl-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymeth yl)-7-methoxy-1'-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)-2-acetyl-N-(3,5-dimethyl-1,2-oxazol-4-y l)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[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 "(1R)-2-acetyl-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxym ethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[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 "(1R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethanoyl-1-(hydrox ymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[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 "(1R)-2-acetyl-N-(3,5-dimethylisoxazol-4-yl)-7-methoxy-1-me thylol-spiro[3,9-dihydro-1H-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/C25H31N5O5/c1-14-22(15(2)35-28-14)27-24(33)29-9-7 -25(8-10-29)13-30(16(3)32)20(12-31)23-21(25)18-6-5-17(34-4)11-19(18)26-23/h5-6 ,11,20,26,31H,7-10,12-13H2,1-4H3,(H,27,33)/t20-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RRUMNLOIXHQRSI-FQEVSTJZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 12, 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 "481.23251911" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H31N5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "481.5" }, { 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(N4)C=C(C=C5 )OC)CO)C(=O)C" }, { 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@H](C4=C3C5=C(N4)C=C( C=C5)OC)CO)C(=O)C" }, { 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 { 124, 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 "481.23251911" } }, count { heavy-atom 35, 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 } } }