PC-Compounds ::= { { id { id cid 72674922 }, 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 }, element { f, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 38, 39 }, aid2 { 33, 20, 57, 21, 23, 27, 38, 10, 15, 21, 16, 17, 23, 14, 19, 51, 10, 11, 12, 13, 40, 41, 14, 18, 16, 42, 43, 17, 44, 45, 15, 20, 46, 47, 48, 49, 50, 19, 22, 24, 52, 53, 26, 25, 54, 28, 27, 55, 27, 56, 29, 30, 31, 32, 33, 58, 34, 59, 35, 60, 36, 61, 37, 37, 62, 39, 63, 39, 64, 65, 66, 67, 68, 69 }, order { single, single, single, double, 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, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 14, bottom 20, below 46, 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 }, conformers { { x { { 124587, 10, -4 }, { 63966, 10, -4 }, { 89946, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 54503, 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 }, { 107267, 10, -4 }, { 98606, 10, -4 }, { 81286, 10, -4 }, { 89946, 10, -4 }, { 115927, 10, -4 }, { 107267, 10, -4 }, { 89946, 10, -4 }, { 98606, 10, -4 }, { 115927, 10, -4 }, { 2, 10, 0 }, { 98606, 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 }, { 63966, 10, -4 }, { 107267, 10, -4 }, { 93237, 10, -4 }, { 75917, 10, -4 }, { 89946, 10, -4 }, { 107267, 10, -4 }, { 89946, 10, -4 }, { 103976, 10, -4 }, { 121296, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 }, { 103976, 10, -4 } }, y { { 244, 10, -2 }, { 394, 10, -2 }, { 344, 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 }, { 194, 10, -2 }, { 244, 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 }, { 194, 10, -2 }, { 4062, 10, -4 }, { -306, 10, -2 }, { 244, 10, -2 }, { 94, 10, -2 }, { -406, 10, -2 }, { -256, 10, -2 }, { 194, 10, -2 }, { 44, 10, -2 }, { -456, 10, -2 }, { -306, 10, -2 }, { 94, 10, -2 }, { -6052, 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 }, { 33323, 10, -4 }, { 40226, 10, -4 }, { -8144, 10, -4 }, { 18546, 10, -4 }, { -9991, 10, -4 }, { 456, 10, -2 }, { 306, 10, -2 }, { 63, 10, -2 }, { -437, 10, -2 }, { -194, 10, -2 }, { -18, 10, -2 }, { -518, 10, -2 }, { -275, 10, -2 }, { 63, 10, -2 }, { -3504, 10, -4 }, { -11704, 10, -4 }, { -86, 10, -2 }, { -437, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 11, 15, 18, 18, 19, 22, 24, 25, 26, 26, 28, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, aid2 { 14, 19, 14, 18, 20, 19, 22, 24, 25, 27, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 37, 39, 39 } } } } } }, 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 { 889, 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 4 }, { 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 '00000371E07B39000000000000000000000000000001600000003C78 C102000000005801F400001F00100800000E2CE19E0E32C6F3C99600A803257254008288202522 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-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9 -dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-phenyl-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-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methox y-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4 '-piperidine]yl]-phenylmethanone" }, { 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-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9- dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-phenyl 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-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9- dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-phenylmethanone" }, { 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-(3-fluorophenyl)carbonyl-1-(hydroxymethyl)-7-methoxy-sp iro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-phenyl-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-(3-fluorobenzoyl)-7-methoxy-1-methylol-spiro[3,9-dihydr o-1H-beta-carboline-4,4'-piperidine]-1'-yl]-phenyl-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/C31H30FN3O4/c1-39-23-10-11-24-25(17-23)33-28-26(1 8-36)35(30(38)21-8-5-9-22(32)16-21)19-31(27(24)28)12-14-34(15-13-31)29(37)20-6 -3-2-4-7-20/h2-11,16-17,26,33,36H,12-15,18-19H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZYYBHLVWCREXQP-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 { 39, 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 "527.22203461" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H30FN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "527.6" }, { 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(N(CC34CCN(CC4)C(=O)C5=CC=CC=C5)C (=O)C6=CC(=CC=C6)F)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(N(CC34CCN(CC4)C(=O)C5=CC=CC=C5)C (=O)C6=CC(=CC=C6)F)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 { 859, 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 "527.22203461" } }, count { heavy-atom 39, 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 } } }