PC-Compounds ::= { { id { id cid 69033755 }, 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 }, element { cl, s, o, o, o, o, o, o, 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, 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, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 35, 35, 35, 37, 38, 38, 39, 40, 41, 41, 42, 42 }, aid2 { 43, 40, 43, 21, 36, 26, 28, 36, 72, 36, 14, 39, 18, 19, 20, 15, 26, 54, 21, 23, 28, 13, 31, 35, 27, 37, 16, 17, 44, 18, 45, 46, 19, 47, 48, 49, 50, 51, 52, 24, 25, 53, 22, 55, 23, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 27, 29, 30, 31, 32, 32, 33, 34, 66, 34, 67, 68, 37, 69, 70, 38, 39, 71, 40, 41, 42, 73, 43, 74 }, 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, 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, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 21, above 3, top 22, bottom 11, below 55, 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, 73, 74 }, conformers { { x { { 163945, 10, -4 }, { 14674, 10, -3 }, { 412, 10, -2 }, { 96391, 10, -4 }, { 6452, 10, -3 }, { 262, 10, -2 }, { 262, 10, -2 }, { 126881, 10, -4 }, { 122174, 10, -4 }, { 112854, 10, -4 }, { 55859, 10, -4 }, { 99962, 10, -4 }, { 105799, 10, -4 }, { 116937, 10, -4 }, { 115961, 10, -4 }, { 109282, 10, -4 }, { 125746, 10, -4 }, { 112389, 10, -4 }, { 128852, 10, -4 }, { 125281, 10, -4 }, { 462, 10, -2 }, { 43612, 10, -4 }, { 53271, 10, -4 }, { 135066, 10, -4 }, { 118602, 10, -4 }, { 103069, 10, -4 }, { 99962, 10, -4 }, { 6452, 10, -3 }, { 905, 10, -2 }, { 7318, 10, -3 }, { 905, 10, -2 }, { 8184, 10, -3 }, { 7318, 10, -3 }, { 8184, 10, -3 }, { 103069, 10, -4 }, { 312, 10, -2 }, { 112854, 10, -4 }, { 120274, 10, -4 }, { 128943, 10, -4 }, { 138071, 10, -4 }, { 140133, 10, -4 }, { 150077, 10, -4 }, { 15416, 10, -3 }, { 120101, 10, -4 }, { 103813, 10, -4 }, { 105457, 10, -4 }, { 125951, 10, -4 }, { 131884, 10, -4 }, { 112183, 10, -4 }, { 106251, 10, -4 }, { 134322, 10, -4 }, { 132678, 10, -4 }, { 127207, 10, -4 }, { 116995, 10, -4 }, { 40053, 10, -4 }, { 37623, 10, -4 }, { 42007, 10, -4 }, { 51666, 10, -4 }, { 5926, 10, -3 }, { 136344, 10, -4 }, { 141132, 10, -4 }, { 133787, 10, -4 }, { 123217, 10, -4 }, { 114462, 10, -4 }, { 113988, 10, -4 }, { 8184, 10, -3 }, { 6781, 10, -3 }, { 8184, 10, -3 }, { 96931, 10, -4 }, { 102863, 10, -4 }, { 119615, 10, -4 }, { 2, 10, 0 }, { 135977, 10, -4 }, { 153168, 10, -4 } }, y { { -32323, 10, -4 }, { -36965, 10, -4 }, { -1919, 10, -4 }, { 6828, 10, -4 }, { 1832, 10, -4 }, { 6741, 10, -4 }, { -1058, 10, -3 }, { -45848, 10, -4 }, { 29963, 10, -4 }, { 1447, 10, -4 }, { -13168, 10, -4 }, { -26215, 10, -4 }, { -18168, 10, -4 }, { -46911, 10, -4 }, { 10952, 10, -4 }, { 18395, 10, -4 }, { 13014, 10, -4 }, { 279, 10, -2 }, { 2252, 10, -3 }, { 39468, 10, -4 }, { -1058, 10, -3 }, { -20239, 10, -4 }, { -22827, 10, -4 }, { 4153, 10, -3 }, { 46911, 10, -4 }, { -615, 10, -4 }, { -1012, 10, -3 }, { -8168, 10, -4 }, { -13168, 10, -4 }, { -13168, 10, -4 }, { -23168, 10, -4 }, { -8168, 10, -4 }, { -23168, 10, -4 }, { -28168, 10, -4 }, { -3572, 10, -3 }, { -1919, 10, -4 }, { -37782, 10, -4 }, { -31078, 10, -4 }, { -36063, 10, -4 }, { -3198, 10, -3 }, { -22195, 10, -4 }, { -21133, 10, -4 }, { -30261, 10, -4 }, { 6338, 10, -4 }, { 21315, 10, -4 }, { 13516, 10, -4 }, { 6818, 10, -4 }, { 12141, 10, -4 }, { 34097, 10, -4 }, { 28774, 10, -4 }, { 19599, 10, -4 }, { 27399, 10, -4 }, { 45361, 10, -4 }, { -3168, 10, -4 }, { -11389, 10, -4 }, { -18634, 10, -4 }, { -26228, 10, -4 }, { -28816, 10, -4 }, { -24432, 10, -4 }, { 35463, 10, -4 }, { 42809, 10, -4 }, { 47597, 10, -4 }, { 51052, 10, -4 }, { 51526, 10, -4 }, { 4277, 10, -3 }, { -1968, 10, -4 }, { -26268, 10, -4 }, { -34368, 10, -4 }, { -36594, 10, -4 }, { -41917, 10, -4 }, { -24913, 10, -4 }, { 6741, 10, -4 }, { -17595, 10, -4 }, { -15758, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 12, 12, 13, 14, 21, 27, 29, 29, 30, 30, 31, 33, 37, 38, 40, 41, 42 }, aid2 { 40, 43, 14, 39, 13, 31, 27, 37, 3, 29, 31, 32, 32, 33, 34, 34, 38, 39, 41, 42, 43 } } } } } }, 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 { 104, 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 10 }, { 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 2 }, { 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 9 }, { 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 '00000371E07BB800440000000000000000000000580162C480003C40 0000000000005801FE00001E061C0800000C2EE1DE2632CDF3D80608AF03A5725E0093048027AF 1078D8B9BE6EDA1866BAE1D7D394B58866DE19ECC9C7BC89C09E08000200000200001000040000 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 "[(2S)-1-[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3 -[(1-isopropyl-4-piperidyl)carbamoyl]indazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate" }, { 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 "carbonic acid [(2S)-1-[[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-3-[oxo-[(1-propa n-2-yl-4-piperidinyl)amino]methyl]-5-indazolyl]-oxomethyl]-2-azetidinyl] ester" }, { 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 "[(2S)-1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3 -yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carbonyl]azet idin-2-yl] hydrogen carbonate" }, { 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 "[(2S)-1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]met hyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carbonyl]azetidin-2- yl] hydrogen carbonate" }, { 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 "[(2S)-1-[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl] methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-5-yl]carbonylazetidi n-2-yl] hydrogen carbonate" }, { 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 "carbonic acid [(2S)-1-[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-pi peridyl)carbamoyl]indazole-5-carbonyl]azetidin-2-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H31ClN6O6S/c1-16(2)34-10-7-18(8-11-34)31-27(37 )26-20-13-17(28(38)35-12-9-25(35)41-29(39)40)3-4-21(20)36(32-26)15-19-14-22(42 -33-19)23-5-6-24(30)43-23/h3-6,13-14,16,18,25H,7-12,15H2,1-2H3,(H,31,37)(H,39, 40)/t25-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RSCBGTBGBAJHLZ-VWLOTQADSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 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 "626.1714316" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H31ClN6O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "627.1" }, { 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(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)N4CCC4OC(=O) O)CC5=NOC(=C5)C6=CC=C(S6)Cl" }, { 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(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)N4CC[C@@H]4O C(=O)O)CC5=NOC(=C5)C6=CC=C(S6)Cl" }, { 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 { 171, 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 "626.1714316" } }, 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 } } }