PC-Compounds ::= { { id { id cid 20801163 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 34, 34, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 43, 43, 43, 44, 44, 44 }, aid2 { 41, 36, 41, 22, 13, 35, 33, 37, 33, 37, 42, 42, 43, 42, 17, 18, 19, 14, 22, 55, 23, 24, 27, 30, 15, 16, 45, 17, 46, 47, 18, 48, 49, 50, 51, 52, 53, 20, 21, 54, 56, 57, 58, 59, 60, 61, 23, 25, 26, 29, 26, 62, 28, 30, 63, 64, 31, 33, 32, 65, 34, 32, 66, 67, 35, 68, 36, 38, 39, 69, 40, 70, 71, 72, 73, 41, 74, 44, 75, 76, 77, 78, 79 }, order { 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, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 37, above 5, top 7, bottom 39, below 69, 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 }, conformers { { x { { 20178, 10, -4 }, { 37972, 10, -4 }, { 936, 10, -2 }, { 62636, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 786, 10, -2 }, { 936, 10, -2 }, { 72764, 10, -4 }, { 71288, 10, -4 }, { 886, 10, -2 }, { 786, 10, -2 }, { 936, 10, -2 }, { 736, 10, -2 }, { 886, 10, -2 }, { 736, 10, -2 }, { 786, 10, -2 }, { 636, 10, -2 }, { 886, 10, -2 }, { 786, 10, -2 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 63301, 10, -4 }, { 7587, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 69192, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 59245, 10, -4 }, { 55193, 10, -4 }, { 45415, 10, -4 }, { 45981, 10, -4 }, { 41364, 10, -4 }, { 54641, 10, -4 }, { 31417, 10, -4 }, { 29321, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 948, 10, -2 }, { 72774, 10, -4 }, { 79676, 10, -4 }, { 98349, 10, -4 }, { 98349, 10, -4 }, { 6885, 10, -3 }, { 6885, 10, -3 }, { 94426, 10, -4 }, { 87523, 10, -4 }, { 798, 10, -2 }, { 998, 10, -2 }, { 83969, 10, -4 }, { 817, 10, -2 }, { 7323, 10, -3 }, { 636, 10, -2 }, { 574, 10, -2 }, { 636, 10, -2 }, { 7469, 10, -3 }, { 79696, 10, -4 }, { 81339, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 56135, 10, -4 }, { 45981, 10, -4 }, { 44473, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 27276, 10, -4 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -42317, 10, -4 }, { -41353, 10, -4 }, { -21486, 10, -4 }, { -52614, 10, -4 }, { 12174, 10, -4 }, { 12174, 10, -4 }, { 27174, 10, -4 }, { 42174, 10, -4 }, { 42174, 10, -4 }, { 21815, 10, -4 }, { -4166, 10, -4 }, { -20873, 10, -4 }, { -47599, 10, -4 }, { 4495, 10, -4 }, { 4495, 10, -4 }, { 13155, 10, -4 }, { 13155, 10, -4 }, { 21815, 10, -4 }, { 30476, 10, -4 }, { 39136, 10, -4 }, { 30476, 10, -4 }, { -12826, 10, -4 }, { -12826, 10, -4 }, { -17826, 10, -4 }, { -4778, 10, -4 }, { -7826, 10, -4 }, { -30378, 10, -4 }, { -2826, 10, -4 }, { -22826, 10, -4 }, { -37821, 10, -4 }, { -7826, 10, -4 }, { -17826, 10, -4 }, { 7174, 10, -4 }, { -36793, 10, -4 }, { -45936, 10, -4 }, { -48032, 10, -4 }, { 22174, 10, -4 }, { -57174, 10, -4 }, { 27174, 10, -4 }, { -56146, 10, -4 }, { -46368, 10, -4 }, { 37174, 10, -4 }, { 52174, 10, -4 }, { 57174, 10, -4 }, { 4495, 10, -4 }, { 2374, 10, -4 }, { -1611, 10, -4 }, { 917, 10, -3 }, { 1714, 10, -3 }, { 1714, 10, -3 }, { 917, 10, -3 }, { 23936, 10, -4 }, { 27921, 10, -4 }, { 30476, 10, -4 }, { -4166, 10, -4 }, { 36036, 10, -4 }, { 44505, 10, -4 }, { 42236, 10, -4 }, { 36676, 10, -4 }, { 30476, 10, -4 }, { 24276, 10, -4 }, { 1115, 10, -4 }, { -35257, 10, -4 }, { -27458, 10, -4 }, { -29026, 10, -4 }, { -4726, 10, -4 }, { -20926, 10, -4 }, { -31429, 10, -4 }, { 28374, 10, -4 }, { -62538, 10, -4 }, { 21805, 10, -4 }, { 30274, 10, -4 }, { 32544, 10, -4 }, { -60761, 10, -4 }, { 51098, 10, -4 }, { 58, 10, -1 }, { 62544, 10, -4 }, { 60274, 10, -4 }, { 51805, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 12, 12, 13, 23, 24, 24, 25, 26, 28, 29, 30, 31, 34, 36, 37, 38, 40 }, aid2 { 36, 41, 13, 35, 23, 24, 30, 25, 26, 29, 26, 28, 31, 32, 34, 32, 35, 38, 39, 40, 41 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 1 }, { 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 '00000371F07BB800440000000000000000000000000162C480003C40 0000000000005801FE00001E06140000000C2EF1DE2732CDF3DC1408AD03A5F25E008380A0272F 3068D8B9BE6EDA1866FAE1F7BBB6318866D619ECE9C7BCD9A39E80000040001200000000008000 240000000000000000'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 "1-ethoxycarbonyloxyethyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)c arbamoyl]indole-4-carboxylate" }, { 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]-4-indolecarboxylic acid 1-ethoxycarbonyloxyethyl 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 "1-ethoxycarbonyloxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indole-4-carboxylate" }, { 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 "1-ethoxycarbonyloxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indole-4-carboxylate" }, { 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 "1-ethoxycarbonyloxyethyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpip eridin-4-yl)carbamoyl]indole-4-carboxylate" }, { 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-4-carboxylic acid 1-carbethoxyoxyethyl 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/C31H35ClN4O7S/c1-5-40-31(39)42-19(4)41-30(38)22-7 -6-8-24-23(22)16-25(29(37)33-20-11-13-35(14-12-20)18(2)3)36(24)17-21-15-26(43- 34-21)27-9-10-28(32)44-27/h6-10,15-16,18-20H,5,11-14,17H2,1-4H3,(H,33,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RPRZPCBFCWUVJC-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 { 65, 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 "642.1914983" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H35ClN4O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "643.1" }, { 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=C2C=C(N(C2=CC=C1)CC3=NOC(=C3)C4=CC=C (S4)Cl)C(=O)NC5CCN(CC5)C(C)C" }, { 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)OC(C)OC(=O)C1=C2C=C(N(C2=CC=C1)CC3=NOC(=C3)C4=CC=C (S4)Cl)C(=O)NC5CCN(CC5)C(C)C" }, { 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 "642.1914983" } }, count { heavy-atom 44, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }