PC-Compounds ::= { { id { id cid 60187014 }, 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 }, element { s, f, f, 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, 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, 4, 4, 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, 40, 41, 41 }, aid2 { 5, 6, 10, 28, 34, 42, 24, 61, 25, 30, 39, 16, 19, 25, 20, 21, 18, 23, 54, 25, 33, 60, 14, 15, 16, 17, 20, 43, 44, 21, 45, 46, 47, 48, 18, 22, 19, 24, 49, 50, 51, 52, 53, 23, 26, 27, 55, 56, 29, 57, 30, 58, 31, 32, 30, 59, 35, 62, 34, 63, 37, 38, 36, 36, 64, 65, 40, 66, 41, 67, 68, 69, 70, 42, 71, 42, 72 }, order { double, double, single, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 9, top 24, bottom 18, below 49, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 74355, 10, -4 }, { 57034, 10, -4 }, { 134977, 10, -4 }, { 65695, 10, -4 }, { 84355, 10, -4 }, { 64355, 10, -4 }, { 91675, 10, -4 }, { 2584, 10, -3 }, { 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 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 108996, 10, -4 }, { 65695, 10, -4 }, { 83015, 10, -4 }, { 74355, 10, -4 }, { 108996, 10, -4 }, { 117656, 10, -4 }, { 2, 10, 0 }, { 117656, 10, -4 }, { 126316, 10, -4 }, { 126316, 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 }, { 88384, 10, -4 }, { 60325, 10, -4 }, { 88384, 10, -4 }, { 74355, 10, -4 }, { 103627, 10, -4 }, { 117656, 10, -4 }, { 25033, 10, -4 }, { 16379, 10, -4 }, { 14967, 10, -4 }, { 117656, 10, -4 }, { 131686, 10, -4 } }, y { { -206, 10, -2 }, { -506, 10, -2 }, { 444, 10, -2 }, { 444, 10, -2 }, { -206, 10, -2 }, { -206, 10, -2 }, { 394, 10, -2 }, { 8064, 10, -4 }, { 244, 10, -2 }, { -106, 10, -2 }, { 27447, 10, -4 }, { 244, 10, -2 }, { 94, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { 244, 10, -2 }, { 294, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { 11353, 10, -4 }, { 194, 10, -2 }, { 394, 10, -2 }, { 294, 10, -2 }, { 1833, 10, -4 }, { 18486, 10, -4 }, { -306, 10, -2 }, { 68, 10, -3 }, { 9062, 10, -4 }, { -356, 10, -2 }, { -356, 10, -2 }, { 294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -506, 10, -2 }, { 394, 10, -2 }, { 244, 10, -2 }, { 16182, 10, -4 }, { 444, 10, -2 }, { 294, 10, -2 }, { 394, 10, -2 }, { 10226, 10, -4 }, { 3323, 10, -4 }, { 3323, 10, -4 }, { 10226, 10, -4 }, { 8574, 10, -4 }, { 15477, 10, -4 }, { 325, 10, -2 }, { -4523, 10, -4 }, { -11426, 10, -4 }, { -11426, 10, -4 }, { -4523, 10, -4 }, { 3334, 10, -3 }, { 38323, 10, -4 }, { 45226, 10, -4 }, { -3144, 10, -4 }, { 23546, 10, -4 }, { -4991, 10, -4 }, { 182, 10, -2 }, { 506, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -487, 10, -2 }, { -568, 10, -2 }, { 425, 10, -2 }, { 182, 10, -2 }, { 19802, 10, -4 }, { 21215, 10, -4 }, { 12561, 10, -4 }, { 506, 10, -2 }, { 263, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, 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, 35, 34, 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 { 106, 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 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 '00000371E07BB9804000000000000000000000000001600000003C78 C102000000005801F400001F04104800000E2CE1DE0E33C7F3C99602A80324625470C288302122 200899383E6C988E76E2C4B19B9470286ED61BD8E82790D0F30FA0000002000200004000000400 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 "(1R)-N-(4-fluorophenyl)-1 '-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-py rido[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 "(1R)-N-(4-fluorophenyl)-1 '-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-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 "(1R)-N-(4-fluorophenyl)-1'-(3-fluorophe nyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[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 "(1R)-N-(4-fluorophenyl)-1 '-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyr ido[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 "(1R)-N-(4-fluorophenyl)-1 '-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-py rido[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 "(1R)-N-(4-fluorophenyl)-1 '-(3-fluorophenyl)sulfonyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carb oline-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/C30H30F2N4O5S/c1-41-22-9-10-24-25(16-22)34-28-26( 17-37)36(29(38)33-21-7-5-19(31)6-8-21)18-30(27(24)28)11-13-35(14-12-30)42(39,4 0)23-4-2-3-20(32)15-23/h2-10,15-16,26,34,37H,11-14,17-18H2,1H3,(H,33,38)/t26-/ m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IIRCMEJERQETGC-SANMLTNESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "596.19049757" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H30F2N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "596.6" }, { 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)S(=O)(=O)C5=CC=CC( =C5)F)C(=O)NC6=CC=C(C=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@@H](N(CC34CCN(CC4)S(=O)(=O)C5=C C=CC(=C5)F)C(=O)NC6=CC=C(C=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 { 123, 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 "596.19049757" } }, count { heavy-atom 42, 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 } } }