PC-Compounds ::= { { id { id cid 60187072 }, 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, 70, 71, 72, 73, 74, 75, 76 }, element { s, f, o, o, o, 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, 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, 1, 1, 1, 2, 3, 3, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 41, 41, 42, 43, 43, 43 }, aid2 { 4, 5, 10, 28, 40, 24, 62, 25, 30, 39, 34, 43, 16, 19, 25, 20, 21, 18, 23, 55, 25, 33, 61, 14, 15, 16, 17, 20, 44, 45, 21, 46, 47, 48, 49, 18, 22, 19, 24, 50, 51, 52, 53, 54, 23, 26, 27, 56, 57, 29, 58, 30, 59, 31, 32, 30, 60, 34, 63, 35, 64, 37, 38, 36, 36, 65, 66, 40, 67, 41, 68, 69, 70, 71, 42, 42, 72, 73, 74, 75, 76 }, order { double, double, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 9, top 18, bottom 24, below 50, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 74355, 10, -4 }, { 134977, 10, -4 }, { 65695, 10, -4 }, { 84355, 10, -4 }, { 64355, 10, -4 }, { 91675, 10, -4 }, { 2584, 10, -3 }, { 57034, 10, -4 }, { 83015, 10, -4 }, { 74355, 10, -4 }, { 56232, 10, -4 }, { 100336, 10, -4 }, { 74355, 10, -4 }, { 65695, 10, -4 }, { 83015, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 65695, 10, -4 }, { 74355, 10, -4 }, { 65695, 10, -4 }, { 83015, 10, -4 }, { 56232, 10, -4 }, { 50396, 10, -4 }, { 74355, 10, -4 }, { 91675, 10, -4 }, { 52159, 10, -4 }, { 40082, 10, -4 }, { 74355, 10, -4 }, { 41869, 10, -4 }, { 3579, 10, -3 }, { 65695, 10, -4 }, { 83015, 10, -4 }, { 108996, 10, -4 }, { 65695, 10, -4 }, { 83015, 10, -4 }, { 74355, 10, -4 }, { 117656, 10, -4 }, { 108996, 10, -4 }, { 2, 10, 0 }, { 126316, 10, -4 }, { 117656, 10, -4 }, { 126316, 10, -4 }, { 57034, 10, -4 }, { 63574, 10, -4 }, { 59589, 10, -4 }, { 89121, 10, -4 }, { 85136, 10, -4 }, { 85136, 10, -4 }, { 89121, 10, -4 }, { 79724, 10, -4 }, { 59589, 10, -4 }, { 63574, 10, -4 }, { 85136, 10, -4 }, { 89121, 10, -4 }, { 54306, 10, -4 }, { 80461, 10, -4 }, { 76475, 10, -4 }, { 55857, 10, -4 }, { 36501, 10, -4 }, { 39364, 10, -4 }, { 100336, 10, -4 }, { 65695, 10, -4 }, { 60325, 10, -4 }, { 88384, 10, -4 }, { 88384, 10, -4 }, { 74355, 10, -4 }, { 117656, 10, -4 }, { 103627, 10, -4 }, { 25033, 10, -4 }, { 16379, 10, -4 }, { 14967, 10, -4 }, { 117656, 10, -4 }, { 131686, 10, -4 }, { 50834, 10, -4 }, { 57034, 10, -4 }, { 63234, 10, -4 } }, y { { -156, 10, -2 }, { 294, 10, -2 }, { 494, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { 444, 10, -2 }, { 13064, 10, -4 }, { -456, 10, -2 }, { 294, 10, -2 }, { -56, 10, -2 }, { 32447, 10, -4 }, { 294, 10, -2 }, { 144, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { 194, 10, -2 }, { 194, 10, -2 }, { 294, 10, -2 }, { 344, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 16353, 10, -4 }, { 244, 10, -2 }, { 444, 10, -2 }, { 344, 10, -2 }, { 6833, 10, -4 }, { 23486, 10, -4 }, { -256, 10, -2 }, { 568, 10, -3 }, { 14062, 10, -4 }, { -306, 10, -2 }, { -306, 10, -2 }, { 344, 10, -2 }, { -406, 10, -2 }, { -406, 10, -2 }, { -456, 10, -2 }, { 294, 10, -2 }, { 444, 10, -2 }, { 21182, 10, -4 }, { 344, 10, -2 }, { 494, 10, -2 }, { 444, 10, -2 }, { -556, 10, -2 }, { 15226, 10, -4 }, { 8323, 10, -4 }, { 8323, 10, -4 }, { 15226, 10, -4 }, { 13574, 10, -4 }, { 20477, 10, -4 }, { 375, 10, -2 }, { 477, 10, -4 }, { -6426, 10, -4 }, { -6426, 10, -4 }, { 477, 10, -4 }, { 3834, 10, -3 }, { 43323, 10, -4 }, { 50226, 10, -4 }, { 1856, 10, -4 }, { 28546, 10, -4 }, { 9, 10, -4 }, { 232, 10, -2 }, { 556, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -437, 10, -2 }, { -518, 10, -2 }, { 232, 10, -2 }, { 475, 10, -2 }, { 24802, 10, -4 }, { 26215, 10, -4 }, { 17561, 10, -4 }, { 556, 10, -2 }, { 475, 10, -2 }, { -556, 10, -2 }, { -618, 10, -2 }, { -556, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 17, 17, 19, 22, 22, 23, 26, 27, 28, 28, 29, 31, 32, 33, 33, 34, 35, 37, 38, 40, 41 }, aid2 { 18, 23, 18, 22, 24, 23, 26, 27, 29, 30, 31, 32, 30, 34, 35, 37, 38, 36, 36, 40, 41, 42, 42 } } } } } }, 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 { 108, 10, 1 } }, { 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 8 }, { 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 6 }, { 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 '00000371F07BB9004000000000000000000000000001600000003C78 C102000000005801F400001F04104800000E2CE1DE0E33C7F3C99602A80324625470C288302122 200899383E6C988E76E2C4B19B9470286ED61BD8E82790D0F30FA0000006000200004000000C00 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-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1 '-(3-methoxyphenyl)sulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4 '-piperidine]-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)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1 '-(3-methoxyphenyl)sulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4 '-piperidine]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-(3-fluorophenyl)-1-(hydroxymethyl)-7- methoxy-1'-(3-methoxyphenyl)sulfonylspiro[3,9-dihydro-1H-pyrido[3, 4-b]indole-4,4'-piperidine]-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)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1 '-(3-methoxyphenyl)sulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4 '-piperidine]-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)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1 '-(3-methoxyphenyl)sulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4 '-piperidine]-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)-N-(3-fluorophenyl)-7-methoxy-1 '-(3-methoxyphenyl)sulfonyl-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4 '-piperidine]-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/C31H33FN4O6S/c1-41-22-7-4-8-24(16-22)43(39,40)35- 13-11-31(12-14-35)19-36(30(38)33-21-6-3-5-20(32)15-21)27(18-37)29-28(31)25-10- 9-23(42-2)17-26(25)34-29/h3-10,15-17,27,34,37H,11-14,18-19H2,1-2H3,(H,33,38)/t 27-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SKPZAMZXZOTOQI-HHHXNRCGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 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 "608.21048412" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H33FN4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "608.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CN(C(C4=C3C5=C(N4)C=C(C =C5)OC)CO)C(=O)NC6=CC(=CC=C6)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4) C=C(C=C5)OC)CO)C(=O)NC6=CC(=CC=C6)F" }, { 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 { 133, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "608.21048412" } }, count { heavy-atom 43, 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 } } }