PC-Compounds ::= { { id { id cid 60196407 }, 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 }, element { cl, cl, s, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 36, 37, 38, 38, 39, 39, 40, 40, 40, 41, 41, 44, 44, 44, 45, 45, 45 }, aid2 { 42, 81, 37, 42, 23, 14, 36, 35, 38, 35, 38, 43, 43, 44, 43, 18, 19, 20, 15, 23, 56, 24, 25, 28, 31, 16, 17, 46, 18, 47, 48, 19, 49, 50, 51, 52, 53, 54, 21, 22, 55, 57, 58, 59, 60, 61, 62, 24, 26, 27, 29, 27, 63, 30, 31, 64, 65, 33, 66, 32, 67, 34, 33, 35, 68, 36, 69, 37, 39, 40, 70, 41, 71, 72, 73, 74, 42, 75, 45, 76, 77, 78, 79, 80 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, 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, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 38, above 6, top 40, bottom 8, below 70, 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, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 48849, 10, -4 }, { 59235, 10, -4 }, { 66643, 10, -4 }, { 12227, 10, -3 }, { 91307, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 10727, 10, -3 }, { 12227, 10, -3 }, { 101434, 10, -4 }, { 99958, 10, -4 }, { 11727, 10, -3 }, { 10727, 10, -3 }, { 12227, 10, -3 }, { 10227, 10, -3 }, { 11727, 10, -3 }, { 10227, 10, -3 }, { 10727, 10, -3 }, { 9227, 10, -3 }, { 11727, 10, -3 }, { 10727, 10, -3 }, { 91972, 10, -4 }, { 101434, 10, -4 }, { 91972, 10, -4 }, { 104541, 10, -4 }, { 83312, 10, -4 }, { 83312, 10, -4 }, { 97862, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 87915, 10, -4 }, { 65991, 10, -4 }, { 83864, 10, -4 }, { 74086, 10, -4 }, { 48671, 10, -4 }, { 70034, 10, -4 }, { 48671, 10, -4 }, { 60087, 10, -4 }, { 57991, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 11417, 10, -3 }, { 101444, 10, -4 }, { 108347, 10, -4 }, { 12702, 10, -3 }, { 12702, 10, -3 }, { 97521, 10, -4 }, { 97521, 10, -4 }, { 123096, 10, -4 }, { 116194, 10, -4 }, { 10847, 10, -3 }, { 12847, 10, -3 }, { 11264, 10, -3 }, { 11037, 10, -3 }, { 101901, 10, -4 }, { 9227, 10, -3 }, { 8607, 10, -3 }, { 9227, 10, -3 }, { 10336, 10, -3 }, { 108366, 10, -4 }, { 11001, 10, -3 }, { 83312, 10, -4 }, { 83312, 10, -4 }, { 69282, 10, -4 }, { 84806, 10, -4 }, { 5404, 10, -3 }, { 73144, 10, -4 }, { 54871, 10, -4 }, { 48671, 10, -4 }, { 42471, 10, -4 }, { 55947, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 69235, 10, -4 } }, y { { 20222, 10, -4 }, { 127033, 10, -4 }, { 21185, 10, -4 }, { 41052, 10, -4 }, { 9924, 10, -4 }, { 54713, 10, -4 }, { 69712, 10, -4 }, { 54713, 10, -4 }, { 54713, 10, -4 }, { 69712, 10, -4 }, { 84354, 10, -4 }, { 58373, 10, -4 }, { 41665, 10, -4 }, { 14939, 10, -4 }, { 67033, 10, -4 }, { 67033, 10, -4 }, { 75693, 10, -4 }, { 75693, 10, -4 }, { 84354, 10, -4 }, { 93014, 10, -4 }, { 101674, 10, -4 }, { 93014, 10, -4 }, { 49713, 10, -4 }, { 49713, 10, -4 }, { 44713, 10, -4 }, { 5776, 10, -3 }, { 54713, 10, -4 }, { 3216, 10, -3 }, { 39712, 10, -4 }, { 59713, 10, -4 }, { 24717, 10, -4 }, { 54713, 10, -4 }, { 44713, 10, -4 }, { 25745, 10, -4 }, { 59713, 10, -4 }, { 16602, 10, -4 }, { 14506, 10, -4 }, { 59713, 10, -4 }, { 5364, 10, -4 }, { 69712, 10, -4 }, { 6392, 10, -4 }, { 1617, 10, -3 }, { 59713, 10, -4 }, { 59713, 10, -4 }, { 54713, 10, -4 }, { 61664, 10, -4 }, { 64912, 10, -4 }, { 60927, 10, -4 }, { 71708, 10, -4 }, { 79678, 10, -4 }, { 79678, 10, -4 }, { 71708, 10, -4 }, { 86474, 10, -4 }, { 90459, 10, -4 }, { 93014, 10, -4 }, { 58373, 10, -4 }, { 98574, 10, -4 }, { 107043, 10, -4 }, { 104774, 10, -4 }, { 99214, 10, -4 }, { 93014, 10, -4 }, { 86814, 10, -4 }, { 63653, 10, -4 }, { 27281, 10, -4 }, { 3508, 10, -3 }, { 33512, 10, -4 }, { 65912, 10, -4 }, { 41612, 10, -4 }, { 31109, 10, -4 }, { 56612, 10, -4 }, { 0, 10, 0 }, { 69712, 10, -4 }, { 75912, 10, -4 }, { 69712, 10, -4 }, { 1777, 10, -4 }, { 64462, 10, -4 }, { 64462, 10, -4 }, { 60082, 10, -4 }, { 51612, 10, -4 }, { 49343, 10, -4 }, { 127033, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 13, 13, 14, 24, 25, 25, 26, 27, 29, 30, 31, 32, 34, 37, 38, 39, 41 }, aid2 { 37, 42, 14, 36, 24, 25, 31, 26, 27, 29, 27, 30, 33, 32, 34, 33, 36, 39, 8, 41, 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 { 1, 10, 3 } }, { 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 13 }, { 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 '00000371F07BB800460000000000000000000000000162C480003C40 0000000000005801FE00001E06140000000C2EF1DE2732CDF3DC1408AD03A5F25E008380A0272F 3068D8B9BE6EDA1866FAE1F7BBB6318866D619ECE9C7BCD9E39E08000200000200001000040000 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)-1-ethoxycarbonyloxyethyl] 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)c arbamoyl]indole-5-carboxylate;hydrochloride" }, { 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 "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo- [(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid [(1R)-1-ethoxycarbonyloxyethyl] ester;hydrochloride" }, { 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)-1-ethoxycarbonyloxyethyl] 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indole-5-carboxylate;hydrochloride" }, { 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)-1-ethoxycarbonyloxyethyl] 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indole-5-carboxylate;hydrochloride" }, { 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)-1-ethoxycarbonyloxyethyl] 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpip eridin-4-yl)carbamoyl]indole-5-carboxylate;hydrochloride" }, { 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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isop ropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid [(1R)-1-carbethoxyoxyethyl] ester;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H35ClN4O7S.ClH/c1-5-40-31(39)42-19(4)41-30(38) 20-6-7-24-21(14-20)15-25(29(37)33-22-10-12-35(13-11-22)18(2)3)36(24)17-23-16-2 6(43-34-23)27-8-9-28(32)44-27;/h6-9,14-16,18-19,22H,5,10-13,17H2,1-4H3,(H,33,3 7);1H/t19-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KXZHIBIURCLFBV-FSRHSHDFSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "678.1681761" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H36Cl2N4O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "679.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)OC(C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(CC3)C (C)C)CC4=NOC(=C4)C5=CC=C(S5)Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)O[C@H](C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(C C3)C(C)C)CC4=NOC(=C4)C5=CC=C(S5)Cl.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 { 153, 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 "678.1681761" } }, count { heavy-atom 45, 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 2, tautomers -1 } } }