PC-Compounds ::= { { id { id cid 72677304 }, 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 }, element { o, o, o, 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, 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, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 17, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 18, 20, 60, 29, 30, 12, 13, 18, 11, 15, 42, 14, 19, 44, 8, 9, 10, 11, 12, 31, 32, 13, 33, 34, 14, 16, 35, 36, 37, 38, 39, 40, 15, 20, 41, 19, 25, 18, 21, 22, 43, 27, 45, 46, 23, 47, 48, 24, 49, 50, 26, 51, 52, 26, 53, 54, 28, 55, 56, 57, 29, 58, 29, 59, 61, 62, 63 }, order { double, single, 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, 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, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 5, top 14, bottom 20, 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 }, conformers { { x { { 65695, 10, -4 }, { 83015, 10, -4 }, { 2584, 10, -3 }, { 74355, 10, -4 }, { 83015, 10, -4 }, { 56232, 10, -4 }, { 74355, 10, -4 }, { 65695, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 74355, 10, -4 }, { 56232, 10, -4 }, { 83015, 10, -4 }, { 74355, 10, -4 }, { 50396, 10, -4 }, { 74355, 10, -4 }, { 83015, 10, -4 }, { 91675, 10, -4 }, { 91675, 10, -4 }, { 100336, 10, -4 }, { 52159, 10, -4 }, { 100336, 10, -4 }, { 40082, 10, -4 }, { 41869, 10, -4 }, { 3579, 10, -3 }, { 2, 10, 0 }, { 63574, 10, -4 }, { 59589, 10, -4 }, { 89121, 10, -4 }, { 85136, 10, -4 }, { 85136, 10, -4 }, { 89121, 10, -4 }, { 59589, 10, -4 }, { 63574, 10, -4 }, { 85136, 10, -4 }, { 89121, 10, -4 }, { 79724, 10, -4 }, { 88384, 10, -4 }, { 77646, 10, -4 }, { 54306, 10, -4 }, { 72234, 10, -4 }, { 68249, 10, -4 }, { 76909, 10, -4 }, { 80895, 10, -4 }, { 95661, 10, -4 }, { 8769, 10, -3 }, { 8769, 10, -3 }, { 95661, 10, -4 }, { 106441, 10, -4 }, { 102456, 10, -4 }, { 55857, 10, -4 }, { 102456, 10, -4 }, { 106441, 10, -4 }, { 36501, 10, -4 }, { 39364, 10, -4 }, { 83015, 10, -4 }, { 25033, 10, -4 }, { 16379, 10, -4 }, { 14967, 10, -4 } }, y { { -306, 10, -2 }, { 394, 10, -2 }, { 3064, 10, -4 }, { -156, 10, -2 }, { 194, 10, -2 }, { 22447, 10, -4 }, { 44, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { 194, 10, -2 }, { 244, 10, -2 }, { 6353, 10, -4 }, { -306, 10, -2 }, { -256, 10, -2 }, { 144, 10, -2 }, { 344, 10, -2 }, { -406, 10, -2 }, { -256, 10, -2 }, { -456, 10, -2 }, { -306, 10, -2 }, { -3167, 10, -4 }, { -406, 10, -2 }, { 13486, 10, -4 }, { -432, 10, -3 }, { 4062, 10, -4 }, { 11182, 10, -4 }, { 5226, 10, -4 }, { -1677, 10, -4 }, { -1677, 10, -4 }, { 5226, 10, -4 }, { 3574, 10, -4 }, { 10477, 10, -4 }, { -9523, 10, -4 }, { -16426, 10, -4 }, { -16426, 10, -4 }, { -9523, 10, -4 }, { 275, 10, -2 }, { 225, 10, -2 }, { -337, 10, -2 }, { 2834, 10, -3 }, { 40226, 10, -4 }, { 33323, 10, -4 }, { -39523, 10, -4 }, { -46426, 10, -4 }, { -2085, 10, -3 }, { -2085, 10, -3 }, { -5035, 10, -3 }, { -5035, 10, -3 }, { -31677, 10, -4 }, { -24774, 10, -4 }, { -8144, 10, -4 }, { -46426, 10, -4 }, { -39523, 10, -4 }, { 18546, 10, -4 }, { -9991, 10, -4 }, { 456, 10, -2 }, { 14802, 10, -4 }, { 16215, 10, -4 }, { 7561, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 10, 15, 16, 16, 19, 25, 27, 28 }, aid2 { 14, 19, 14, 16, 20, 19, 25, 27, 28, 29, 29 } } } } } }, 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 { 615, 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 4 }, { 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 '00000371F07B30000000000000000000000000000001600000003C78 8100000000005801F000001E00100800000F2CE19E0632C6F3C99600A803257254008288202122 200899A13E6C980E76F2C4B19B94702866D619D8E80798D8F38FA0000002000200004000000400 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 "cyclohexyl-[1-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9-tetr ahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone" }, { 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 "cyclohexyl-[1-(hydroxymethyl)-7-methoxy-1 '-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone" }, { 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 "cyclohexyl-[1-(hydroxymethyl)-7-methoxyspiro[1,2,3,9-tetra hydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone" }, { 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 "cyclohexyl-[1-(hydroxymethyl)-7-methoxyspiro[1,2,3,9-tetra hydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone" }, { 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 "cyclohexyl-[1-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9-tetr ahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone" }, { 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 "cyclohexyl-(7-methoxy-1-methylol-spiro[1,2,3,9-tetrahydro- beta-carboline-4,4'-piperidine]-1'-yl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H33N3O3/c1-30-17-7-8-18-19(13-17)26-22-20(14-2 8)25-15-24(21(18)22)9-11-27(12-10-24)23(29)16-5-3-2-4-6-16/h7-8,13,16,20,25-26 ,28H,2-6,9-12,14-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZGKCGNICTSNLSR-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 { 27, 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 "411.25219192" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H33N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C3=C(N2)C(NCC34CCN(CC4)C(=O)C5CCCCC5)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C3=C(N2)C(NCC34CCN(CC4)C(=O)C5CCCCC5)CO" }, { 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 { 776, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.25219192" } }, count { heavy-atom 30, 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 } } }