PC-Compounds ::= { { id { id cid 71760799 }, 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 }, element { 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, 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, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 34, 34, 34 }, aid2 { 33, 19, 51, 20, 25, 34, 10, 11, 17, 12, 15, 20, 14, 18, 44, 20, 28, 50, 10, 11, 12, 13, 35, 36, 37, 38, 39, 40, 14, 16, 15, 19, 41, 18, 21, 22, 42, 43, 23, 45, 46, 24, 47, 26, 27, 25, 48, 25, 49, 29, 52, 30, 53, 31, 32, 54, 33, 55, 33, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { 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, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 14, bottom 19, below 41, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 107267, 10, -4 }, { 63966, 10, -4 }, { 89946, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 98606, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 5043, 10, -3 }, { 81286, 10, -4 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 89946, 10, -4 }, { 81286, 10, -4 }, { 107267, 10, -4 }, { 98606, 10, -4 }, { 89946, 10, -4 }, { 115927, 10, -4 }, { 107267, 10, -4 }, { 98606, 10, -4 }, { 2, 10, 0 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 77995, 10, -4 }, { 6652, 10, -3 }, { 70505, 10, -4 }, { 52577, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 54128, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 98606, 10, -4 }, { 63966, 10, -4 }, { 89946, 10, -4 }, { 75917, 10, -4 }, { 101897, 10, -4 }, { 103976, 10, -4 }, { 89946, 10, -4 }, { 112827, 10, -4 }, { 121296, 10, -4 }, { 119027, 10, -4 }, { 113467, 10, -4 }, { 107267, 10, -4 }, { 101067, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { -42671, 10, -4 }, { 36471, 10, -4 }, { 31471, 10, -4 }, { 135, 10, -4 }, { -12671, 10, -4 }, { 16471, 10, -4 }, { 19518, 10, -4 }, { 16471, 10, -4 }, { 1471, 10, -4 }, { -56, 10, -2 }, { -56, 10, -2 }, { 6471, 10, -4 }, { 6471, 10, -4 }, { 16471, 10, -4 }, { 21471, 10, -4 }, { 3424, 10, -4 }, { -22671, 10, -4 }, { 11471, 10, -4 }, { 31471, 10, -4 }, { 21471, 10, -4 }, { -6096, 10, -4 }, { -27671, 10, -4 }, { 10556, 10, -4 }, { -7249, 10, -4 }, { 1134, 10, -4 }, { -22671, 10, -4 }, { -37671, 10, -4 }, { 21471, 10, -4 }, { -27671, 10, -4 }, { -42671, 10, -4 }, { 16471, 10, -4 }, { 31471, 10, -4 }, { -37671, 10, -4 }, { -8981, 10, -4 }, { -1216, 10, -4 }, { -9984, 10, -4 }, { -9984, 10, -4 }, { -1216, 10, -4 }, { 645, 10, -4 }, { 7548, 10, -4 }, { 24571, 10, -4 }, { -21594, 10, -4 }, { -28497, 10, -4 }, { 25412, 10, -4 }, { 30394, 10, -4 }, { 37297, 10, -4 }, { -11073, 10, -4 }, { 15617, 10, -4 }, { -1292, 10, -3 }, { 10271, 10, -4 }, { 42671, 10, -4 }, { -16471, 10, -4 }, { -40771, 10, -4 }, { 24571, 10, -4 }, { -24571, 10, -4 }, { -48871, 10, -4 }, { 11102, 10, -4 }, { 13371, 10, -4 }, { 2184, 10, -3 }, { 31471, 10, -4 }, { 37671, 10, -4 }, { 31471, 10, -4 }, { -6432, 10, -4 }, { -14633, 10, -4 }, { -11529, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 13, 13, 15, 16, 16, 18, 21, 22, 22, 23, 24, 26, 27, 29, 30 }, aid2 { 14, 18, 14, 16, 19, 18, 21, 23, 24, 26, 27, 25, 25, 29, 30, 33, 33 } } } } } }, 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 { 725, 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 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 5 }, { 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 '00000371E07BB1000000000000000000000000005801600000003C60 8000000000005801F400001F00100800000E2CE19E0E33C6F3C99600A803246254008288202122 200899A03E6C988E76E2C4F19B9470286ED61BD8E80790D0F30FA0000002000200004000000400 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)-1 '-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-N-isopropyl-7-methoxy-spiro[3,9-d ihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-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)-1 '-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-spiro[3 ,9-dihydro-1H-pyrido[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)-1'-[(4-fluorophenyl)methyl]-1-(hydroxymet hyl)-7-methoxy-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]in dole-4,3'-azetidine]-2-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)-1 '-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-N-propan-2-ylspiro[3,9- dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-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)-1 '-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-spiro[3,9 -dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-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)-1 '-(4-fluorobenzyl)-N-isopropyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta- carboline-4,3'-azetidine]-2-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/C26H31FN4O3/c1-16(2)28-25(33)31-15-26(13-30(14-26 )11-17-4-6-18(27)7-5-17)23-20-9-8-19(34-3)10-21(20)29-24(23)22(31)12-32/h4-10, 16,22,29,32H,11-15H2,1-3H3,(H,28,33)/t22-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FPDZONGDWBEUFP-JOCHJYFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "466.23801903" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H31FN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)F)C4=C(C1CO)NC5=C4C=C C(=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 "CC(C)NC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)F)C4=C([C@H]1CO)NC5=C 4C=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 { 808, 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 "466.23801903" } }, count { heavy-atom 34, 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 } } }