PC-Compounds ::= { { id { id cid 60185078 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32 }, aid2 { 27, 19, 53, 22, 25, 31, 9, 13, 20, 15, 16, 22, 14, 18, 44, 9, 10, 11, 12, 33, 34, 14, 17, 15, 35, 36, 16, 37, 38, 14, 19, 39, 40, 41, 42, 43, 18, 21, 23, 45, 46, 47, 48, 49, 24, 50, 26, 25, 51, 25, 52, 27, 28, 29, 30, 54, 32, 55, 32, 56, 57, 58, 59, 60 }, order { single, single, single, double, 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, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 19, bottom 14, below 39, 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 }, conformers { { x { { 74355, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 2584, 10, -3 }, { 83015, 10, -4 }, { 74355, 10, -4 }, { 56232, 10, -4 }, { 74355, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 65695, 10, -4 }, { 83015, 10, -4 }, { 74355, 10, -4 }, { 65695, 10, -4 }, { 65695, 10, -4 }, { 83015, 10, -4 }, { 56232, 10, -4 }, { 50396, 10, -4 }, { 74355, 10, -4 }, { 91675, 10, -4 }, { 52159, 10, -4 }, { 74355, 10, -4 }, { 40082, 10, -4 }, { 41869, 10, -4 }, { 3579, 10, -3 }, { 83015, 10, -4 }, { 83015, 10, -4 }, { 91675, 10, -4 }, { 91675, 10, -4 }, { 100336, 10, -4 }, { 2, 10, 0 }, { 100336, 10, -4 }, { 85136, 10, -4 }, { 89121, 10, -4 }, { 63574, 10, -4 }, { 59589, 10, -4 }, { 89121, 10, -4 }, { 85136, 10, -4 }, { 79724, 10, -4 }, { 59589, 10, -4 }, { 63574, 10, -4 }, { 85136, 10, -4 }, { 89121, 10, -4 }, { 54306, 10, -4 }, { 72234, 10, -4 }, { 68249, 10, -4 }, { 94775, 10, -4 }, { 97045, 10, -4 }, { 88575, 10, -4 }, { 55857, 10, -4 }, { 36501, 10, -4 }, { 39364, 10, -4 }, { 83015, 10, -4 }, { 91675, 10, -4 }, { 91675, 10, -4 }, { 105705, 10, -4 }, { 25033, 10, -4 }, { 16379, 10, -4 }, { 14967, 10, -4 }, { 105705, 10, -4 } }, y { { -456, 10, -2 }, { 394, 10, -2 }, { -306, 10, -2 }, { 3064, 10, -4 }, { 194, 10, -2 }, { -156, 10, -2 }, { 22447, 10, -4 }, { 44, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 244, 10, -2 }, { 194, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { 6353, 10, -4 }, { 144, 10, -2 }, { 344, 10, -2 }, { 244, 10, -2 }, { -3167, 10, -4 }, { -256, 10, -2 }, { 13486, 10, -4 }, { -432, 10, -3 }, { 4062, 10, -4 }, { -306, 10, -2 }, { -406, 10, -2 }, { -256, 10, -2 }, { -456, 10, -2 }, { -306, 10, -2 }, { 11182, 10, -4 }, { -406, 10, -2 }, { 3574, 10, -4 }, { 10477, 10, -4 }, { 5226, 10, -4 }, { -1677, 10, -4 }, { -1677, 10, -4 }, { 5226, 10, -4 }, { 275, 10, -2 }, { -9523, 10, -4 }, { -16426, 10, -4 }, { -16426, 10, -4 }, { -9523, 10, -4 }, { 2834, 10, -3 }, { 40226, 10, -4 }, { 33323, 10, -4 }, { 19031, 10, -4 }, { 275, 10, -2 }, { 29769, 10, -4 }, { -8144, 10, -4 }, { 18546, 10, -4 }, { -9991, 10, -4 }, { 456, 10, -2 }, { -194, 10, -2 }, { -518, 10, -2 }, { -275, 10, -2 }, { 14802, 10, -4 }, { 16215, 10, -4 }, { 7561, 10, -4 }, { -437, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 10, 13, 17, 17, 18, 21, 23, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 14, 18, 14, 17, 19, 18, 21, 23, 24, 25, 25, 27, 28, 29, 30, 32, 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 { 685, 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 5 }, { 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 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 '00000371E07B31000000000000000000000000000001600000003C78 8100000000005801F400001F00100800000E2CE19E0E32C6F3C99600A803257254008288202522 200899213E6CD80E76F2C4B59B94712866D619D8E98798D8F38FA0000002000200004000000400 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-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-2-methy l-spiro[3,9-dihydro-1H-pyrido[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 "(2-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-2-methy l-1'-spiro[3,9-dihydro-1H-pyrido[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 "(2-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy- 2-methylspiro[3,9-dihydro-1H-pyrido[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 "(2-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-2-methy lspiro[3,9-dihydro-1H-pyrido[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 "(2-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-2-methy l-spiro[3,9-dihydro-1H-pyrido[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 "(2-fluorophenyl)-[(1R)-7-methoxy-2-methyl-1-methylol-spiro [3,9-dihydro-1H-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/C25H28FN3O3/c1-28-15-25(9-11-29(12-10-25)24(31)17 -5-3-4-6-19(17)26)22-18-8-7-16(32-2)13-20(18)27-23(22)21(28)14-30/h3-8,13,21,2 7,30H,9-12,14-15H2,1-2H3/t21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KJWDLSLNDXZUDM-NRFANRHFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 28, 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 "437.21146993" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H28FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CC2(CCN(CC2)C(=O)C3=CC=CC=C3F)C4=C(C1CO)NC5=C4C=CC(=C5) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CC2(CCN(CC2)C(=O)C3=CC=CC=C3F)C4=C([C@@H]1CO)NC5=C4C=CC (=C5)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 { 688, 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 "437.21146993" } }, count { heavy-atom 32, 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 } } }