PC-Compounds ::= { { id { id cid 60189830 }, 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 }, element { f, f, o, o, o, 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, 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, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30 }, aid2 { 26, 31, 20, 47, 19, 24, 28, 11, 12, 19, 14, 16, 39, 15, 18, 40, 19, 25, 45, 11, 12, 13, 14, 32, 33, 34, 35, 15, 17, 36, 37, 16, 20, 38, 18, 21, 22, 41, 42, 23, 43, 24, 44, 24, 46, 26, 27, 29, 30, 48, 49, 50, 51, 31, 52, 31, 53 }, order { 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, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 15, bottom 20, below 38, parity clockwise, 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 }, conformers { { x { { 63966, 10, -4 }, { 81286, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 72626, 10, -4 }, { 5043, 10, -3 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 2, 10, 0 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 81286, 10, -4 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 77995, 10, -4 }, { 86655, 10, -4 }, { 52577, 10, -4 }, { 70505, 10, -4 }, { 6652, 10, -3 }, { 54128, 10, -4 }, { 34771, 10, -4 }, { 86655, 10, -4 }, { 37635, 10, -4 }, { 81286, 10, -4 }, { 95316, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 }, { 67256, 10, -4 }, { 95316, 10, -4 } }, y { { -25171, 10, -4 }, { -55171, 10, -4 }, { 48971, 10, -4 }, { -15171, 10, -4 }, { 12635, 10, -4 }, { -171, 10, -4 }, { 28971, 10, -4 }, { 32018, 10, -4 }, { -15171, 10, -4 }, { 13971, 10, -4 }, { 69, 10, -2 }, { 69, 10, -2 }, { 18971, 10, -4 }, { 18971, 10, -4 }, { 28971, 10, -4 }, { 33971, 10, -4 }, { 15924, 10, -4 }, { 23971, 10, -4 }, { -10171, 10, -4 }, { 43971, 10, -4 }, { 6404, 10, -4 }, { 23056, 10, -4 }, { 5251, 10, -4 }, { 13634, 10, -4 }, { -25171, 10, -4 }, { -30171, 10, -4 }, { -30171, 10, -4 }, { 3519, 10, -4 }, { -40171, 10, -4 }, { -40171, 10, -4 }, { -45171, 10, -4 }, { 11284, 10, -4 }, { 2516, 10, -4 }, { 2516, 10, -4 }, { 11284, 10, -4 }, { 13145, 10, -4 }, { 20048, 10, -4 }, { 37071, 10, -4 }, { 32071, 10, -4 }, { 37912, 10, -4 }, { 49797, 10, -4 }, { 42894, 10, -4 }, { 1427, 10, -4 }, { 28117, 10, -4 }, { -12071, 10, -4 }, { -42, 10, -3 }, { 55171, 10, -4 }, { -27071, 10, -4 }, { 6068, 10, -4 }, { -2133, 10, -4 }, { 971, 10, -4 }, { -43271, 10, -4 }, { -43271, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 13, 13, 16, 17, 17, 18, 21, 22, 23, 25, 25, 26, 27, 29, 30 }, aid2 { 15, 18, 15, 17, 20, 18, 21, 22, 23, 24, 24, 26, 27, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 679, 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 4 }, { 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 '00000371E07BB1800000000000000000000000005801600000003C60 8000000000005801F400001F00100800000E2CE19E0E33C6F3C99600A803246254008288202122 200899A03E6C988E76E2C4F19B9470286ED61BD8E82790D0F30FA0000002000200004000000400 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 "(1S)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-sp iro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-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 "(1S)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-1 '-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]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 "(1S)-N-(2,4-difluorophenyl)-1-(hydroxymethyl )-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-1& apos;-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 "(1S)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxyspi ro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-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 "(1S)-N-[2,4-bis(fluoranyl)phenyl]-1-(hydroxymethyl)-7-meth oxy-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-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 "(1S)-N-(2,4-difluorophenyl)-7-methoxy-1-methylol-spiro[1,2 ,3,9-tetrahydro-beta-carboline-4,3'-azetidine]-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/C22H22F2N4O3/c1-31-13-3-4-14-17(7-13)26-20-18(8-2 9)25-9-22(19(14)20)10-28(11-22)21(30)27-16-5-2-12(23)6-15(16)24/h2-7,18,25-26, 29H,8-11H2,1H3,(H,27,30)/t18-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CDZHALMAZFHOTE-GOSISDBHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 15, 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 "428.16599690" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22F2N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.4" }, { 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(NCC34CN(C4)C(=O)NC5=C(C=C(C=C5)F )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@H](NCC34CN(C4)C(=O)NC5=C(C=C(C= C5)F)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 { 896, 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 "428.16599690" } }, count { heavy-atom 31, 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 } } }