PC-Compounds ::= { { id { id cid 69297296 }, 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, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, element { cl, s, o, o, o, o, o, o, n, n, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 39, 39, 39, 41, 42, 42, 43, 44, 45, 45, 46, 46 }, aid2 { 47, 44, 47, 27, 28, 24, 31, 40, 83, 40, 15, 43, 20, 21, 23, 18, 25, 26, 22, 31, 74, 24, 75, 76, 14, 36, 39, 38, 41, 17, 18, 19, 48, 20, 24, 49, 22, 50, 21, 51, 52, 53, 54, 55, 56, 57, 58, 29, 30, 59, 27, 60, 61, 28, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 32, 33, 34, 35, 77, 37, 78, 36, 38, 37, 79, 40, 41, 80, 81, 42, 43, 82, 44, 45, 46, 84, 47, 85 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 16, above 17, top 18, bottom 19, below 48, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 20, bottom 24, below 49, parity any, type tetrahedral }, tetrahedral { center 18, above 10, top 16, bottom 22, below 50, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, conformers { { x { { 182159, 10, -4 }, { 168291, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 137617, 10, -4 }, { 121153, 10, -4 }, { 153705, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 124725, 10, -4 }, { 130561, 10, -4 }, { 145037, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 124725, 10, -4 }, { 127832, 10, -4 }, { 127832, 10, -4 }, { 137617, 10, -4 }, { 1417, 10, -2 }, { 151643, 10, -4 }, { 158347, 10, -4 }, { 156285, 10, -4 }, { 164954, 10, -4 }, { 172374, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 2866, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 80622, 10, -4 }, { 68671, 10, -4 }, { 57932, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 121693, 10, -4 }, { 127626, 10, -4 }, { 138609, 10, -4 }, { 139543, 10, -4 }, { 150626, 10, -4 }, { 165613, 10, -4 } }, y { { -39343, 10, -4 }, { -28153, 10, -4 }, { -19115, 10, -4 }, { 25885, 10, -4 }, { 25885, 10, -4 }, { 255, 10, -2 }, { 30881, 10, -4 }, { -1201, 10, -3 }, { 25885, 10, -4 }, { 885, 10, -4 }, { 10885, 10, -4 }, { 40885, 10, -4 }, { -2162, 10, -4 }, { 5885, 10, -4 }, { -7025, 10, -4 }, { 15885, 10, -4 }, { 25885, 10, -4 }, { 10885, 10, -4 }, { 10885, 10, -4 }, { 30885, 10, -4 }, { 15885, 10, -4 }, { 15885, 10, -4 }, { 30885, 10, -4 }, { 30885, 10, -4 }, { -4115, 10, -4 }, { -4115, 10, -4 }, { -14115, 10, -4 }, { -14115, 10, -4 }, { 25885, 10, -4 }, { 40885, 10, -4 }, { 15885, 10, -4 }, { 10885, 10, -4 }, { 15885, 10, -4 }, { 885, 10, -4 }, { 10885, 10, -4 }, { 885, 10, -4 }, { -4115, 10, -4 }, { 13933, 10, -4 }, { -11667, 10, -4 }, { 23438, 10, -4 }, { -13729, 10, -4 }, { -22858, 10, -4 }, { -21795, 10, -4 }, { -29215, 10, -4 }, { -39, 10, -1 }, { -43985, 10, -4 }, { -37281, 10, -4 }, { 9685, 10, -4 }, { 32085, 10, -4 }, { 7785, 10, -4 }, { 6136, 10, -4 }, { 6136, 10, -4 }, { 35635, 10, -4 }, { 35635, 10, -4 }, { 16962, 10, -4 }, { 10059, 10, -4 }, { 20635, 10, -4 }, { 20635, 10, -4 }, { 24685, 10, -4 }, { -5191, 10, -4 }, { 1711, 10, -4 }, { 1711, 10, -4 }, { -5191, 10, -4 }, { -19941, 10, -4 }, { -13038, 10, -4 }, { -13038, 10, -4 }, { -19941, 10, -4 }, { 31255, 10, -4 }, { 22785, 10, -4 }, { 20516, 10, -4 }, { 40885, 10, -4 }, { 47085, 10, -4 }, { 40885, 10, -4 }, { 4685, 10, -4 }, { 43985, 10, -4 }, { 43985, 10, -4 }, { 22085, 10, -4 }, { -2215, 10, -4 }, { -10315, 10, -4 }, { -12541, 10, -4 }, { -17864, 10, -4 }, { -28233, 10, -4 }, { 31393, 10, -4 }, { -41532, 10, -4 }, { -5015, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 13, 13, 14, 15, 16, 17, 18, 32, 32, 33, 34, 35, 35, 36, 41, 42, 44, 45, 46 }, aid2 { 44, 47, 15, 43, 14, 36, 38, 41, 19, 24, 22, 33, 34, 35, 37, 36, 38, 37, 42, 43, 45, 46, 47 } } } } } }, 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 { 112, 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 11 }, { 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 11 }, { 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 '00000371F07FB800440000000000000000000000000162C480003C58 8000000000005801FE00001E061C0800000D2EE1DE2632CDF3D80608AF03A5F25E0493048027AF 1078D8B9BE6EDA0A66BAE1D7D397F58866DE19F8D9C7BCC9F09E88000200000200001000040000 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 "5-[[2-(3-carbamoyl-1-isopropyl-4-piperidyl)-2-morpholino-e thyl]carbamoyl]-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indazole-3-carb oxylic acid" }, { 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 "5-[[[2-(3-carbamoyl-1-propan-2-yl-4-piperidinyl)-2-(4-morp holinyl)ethyl]amino]-oxomethyl]-1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]met hyl]-3-indazolecarboxylic acid" }, { 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 "5-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-morpholi n-4-ylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]in dazole-3-carboxylic acid" }, { 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 "5-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-morpholi n-4-ylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]in dazole-3-carboxylic acid" }, { 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 "5-[[2-(3-aminocarbonyl-1-propan-2-yl-piperidin-4-yl)-2-mor pholin-4-yl-ethyl]carbamoyl]-1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl] methyl]indazole-3-carboxylic acid" }, { 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 "5-[[2-(3-carbamoyl-1-isopropyl-4-piperidyl)-2-morpholino-e thyl]carbamoyl]-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indazole-3-carb oxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H38ClN7O6S/c1-18(2)39-8-7-21(23(17-39)30(34)41 )25(38-9-11-45-12-10-38)15-35-31(42)19-3-4-24-22(13-19)29(32(43)44)36-40(24)16 -20-14-26(46-37-20)27-5-6-28(33)47-27/h3-6,13-14,18,21,23,25H,7-12,15-17H2,1-2 H3,(H2,34,41)(H,35,42)(H,43,44)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NWQSIJMGTJVVIN-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 { 7, 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 "683.2292808" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H38ClN7O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "684.2" }, { 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)N1CCC(C(C1)C(=O)N)C(CNC(=O)C2=CC3=C(C=C2)N(N=C3C(=O)O )CC4=NOC(=C4)C5=CC=C(S5)Cl)N6CCOCC6" }, { 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)N1CCC(C(C1)C(=O)N)C(CNC(=O)C2=CC3=C(C=C2)N(N=C3C(=O)O )CC4=NOC(=C4)C5=CC=C(S5)Cl)N6CCOCC6" }, { 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 { 197, 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 "683.2292808" } }, count { heavy-atom 47, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }