PC-Compounds ::= { { id { id cid 69036060 }, 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 { cl, s, o, o, o, o, o, 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, 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, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 32, 32, 33, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 40, 40, 40 }, aid2 { 39, 34, 39, 21, 12, 33, 31, 35, 31, 37, 40, 16, 17, 18, 13, 21, 51, 11, 24, 26, 22, 30, 14, 15, 41, 16, 42, 43, 17, 44, 45, 46, 47, 48, 49, 19, 20, 50, 52, 53, 54, 55, 56, 57, 22, 23, 24, 25, 27, 28, 58, 30, 59, 60, 29, 61, 29, 31, 62, 32, 33, 63, 34, 36, 37, 64, 65, 38, 66, 67, 68, 39, 69, 70, 71, 72 }, order { single, single, single, double, single, single, single, single, double, 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, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, 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 { { 156178, 10, -4 }, { 14231, 10, -3 }, { 95172, 10, -4 }, { 127725, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 120956, 10, -4 }, { 111636, 10, -4 }, { 98744, 10, -4 }, { 10458, 10, -3 }, { 119056, 10, -4 }, { 114743, 10, -4 }, { 124528, 10, -4 }, { 108064, 10, -4 }, { 127634, 10, -4 }, { 111171, 10, -4 }, { 124062, 10, -4 }, { 133847, 10, -4 }, { 117384, 10, -4 }, { 101851, 10, -4 }, { 98744, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 101851, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 111636, 10, -4 }, { 63301, 10, -4 }, { 115719, 10, -4 }, { 125662, 10, -4 }, { 132367, 10, -4 }, { 45981, 10, -4 }, { 130304, 10, -4 }, { 3732, 10, -3 }, { 138973, 10, -4 }, { 146393, 10, -4 }, { 2, 10, 0 }, { 108676, 10, -4 }, { 124733, 10, -4 }, { 130666, 10, -4 }, { 102595, 10, -4 }, { 104239, 10, -4 }, { 133103, 10, -4 }, { 13146, 10, -3 }, { 110965, 10, -4 }, { 105033, 10, -4 }, { 125989, 10, -4 }, { 115777, 10, -4 }, { 135126, 10, -4 }, { 139914, 10, -4 }, { 132569, 10, -4 }, { 121999, 10, -4 }, { 113243, 10, -4 }, { 112769, 10, -4 }, { 80622, 10, -4 }, { 95713, 10, -4 }, { 101645, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 112628, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 124645, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 139632, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -52833, 10, -4 }, { -41642, 10, -4 }, { 17392, 10, -4 }, { -255, 10, -2 }, { -2604, 10, -4 }, { 12396, 10, -4 }, { 2396, 10, -4 }, { 40526, 10, -4 }, { 12011, 10, -4 }, { -15651, 10, -4 }, { -7604, 10, -4 }, { -20515, 10, -4 }, { 21516, 10, -4 }, { 23578, 10, -4 }, { 28959, 10, -4 }, { 33083, 10, -4 }, { 38464, 10, -4 }, { 50032, 10, -4 }, { 52094, 10, -4 }, { 57474, 10, -4 }, { 9949, 10, -4 }, { 443, 10, -4 }, { -2604, 10, -4 }, { -12604, 10, -4 }, { 2396, 10, -4 }, { -25156, 10, -4 }, { -17604, 10, -4 }, { -2604, 10, -4 }, { -12604, 10, -4 }, { -27219, 10, -4 }, { 2396, 10, -4 }, { -36347, 10, -4 }, { -35285, 10, -4 }, { -42704, 10, -4 }, { 2396, 10, -4 }, { -5249, 10, -3 }, { -2604, 10, -4 }, { -57474, 10, -4 }, { -5077, 10, -3 }, { -2604, 10, -4 }, { 20237, 10, -4 }, { 17382, 10, -4 }, { 22705, 10, -4 }, { 31879, 10, -4 }, { 2408, 10, -3 }, { 30163, 10, -4 }, { 37962, 10, -4 }, { 44661, 10, -4 }, { 39338, 10, -4 }, { 55925, 10, -4 }, { 7396, 10, -4 }, { 46027, 10, -4 }, { 53372, 10, -4 }, { 5816, 10, -3 }, { 61615, 10, -4 }, { 62089, 10, -4 }, { 53334, 10, -4 }, { 8596, 10, -4 }, { -2603, 10, -3 }, { -31353, 10, -4 }, { -23804, 10, -4 }, { -15704, 10, -4 }, { -41722, 10, -4 }, { 7145, 10, -4 }, { 7145, 10, -4 }, { -55021, 10, -4 }, { -7353, 10, -4 }, { -7353, 10, -4 }, { -6364, 10, -3 }, { 2765, 10, -4 }, { -5704, 10, -4 }, { -7973, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 10, 10, 11, 12, 22, 23, 23, 24, 25, 27, 28, 30, 32, 34, 36, 38 }, aid2 { 34, 39, 12, 33, 11, 24, 22, 30, 23, 24, 25, 27, 28, 29, 29, 32, 33, 36, 38, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 865, 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 "2021.10.14" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371F07BB800440000000000000000000000000162C480003C40 0000000000005801FE00001E061C0000000C2EE1DE2632CDF3D80408AF03A5F25E0093048027AF 1078D8B9BE6EDA0966BAE1F7DB96B58866DE19EAE9C7BCD9E39E08000200000200001000040000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-methoxyethyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-piperidyl)c arbamoyl]indazole-5-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-3-[oxo- [(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indazolecarboxylic acid 2-methoxyethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-methoxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indazole-5-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-methoxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indazole-5-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-methoxyethyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpip eridin-4-yl)carbamoyl]indazole-5-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isop ropyl-4-piperidyl)carbamoyl]indazole-5-carboxylic acid 2-methoxyethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H32ClN5O5S/c1-17(2)33-10-8-19(9-11-33)30-27(35 )26-21-14-18(28(36)38-13-12-37-3)4-5-22(21)34(31-26)16-20-15-23(39-32-20)24-6- 7-25(29)40-24/h4-7,14-15,17,19H,8-13,16H2,1-3H3,(H,30,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MKYYTDKGUURLQD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 47, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "585.1812680" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H32ClN5O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "586.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)OCCOC)CC4=NO C(=C4)C5=CC=C(S5)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)OCCOC)CC4=NO C(=C4)C5=CC=C(S5)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 14, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "585.1812680" } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }