PC-Compounds ::= { { id { id cid 20801006 }, 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 }, element { cl, s, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 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, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 33, 33, 34, 34, 34, 34, 35, 36, 36, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 42, 42, 42, 43, 43, 44, 44 }, aid2 { 45, 41, 45, 21, 32, 36, 12, 35, 36, 37, 32, 37, 16, 17, 18, 13, 21, 56, 22, 23, 26, 29, 14, 15, 46, 16, 47, 48, 17, 49, 50, 51, 52, 53, 54, 19, 20, 55, 57, 58, 59, 60, 61, 62, 22, 24, 25, 28, 25, 63, 27, 29, 64, 65, 30, 32, 31, 66, 33, 31, 67, 68, 35, 69, 37, 38, 39, 40, 41, 42, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 43, 80, 81, 82, 44, 83, 45, 84 }, order { single, single, single, double, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 36, above 4, top 6, bottom 42, below 70, 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 }, conformers { { x { { 20178, 10, -4 }, { 37972, 10, -4 }, { 936, 10, -2 }, { 45981, 10, -4 }, { 62636, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 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 }, { 2866, 10, -3 }, { 55193, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 45415, 10, -4 }, { 54641, 10, -4 }, { 41364, 10, -4 }, { 31417, 10, -4 }, { 29321, 10, -4 }, { 855, 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 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 44473, 10, -4 }, { 27276, 10, -4 } }, y { { -39147, 10, -4 }, { -38183, 10, -4 }, { -18316, 10, -4 }, { 15344, 10, -4 }, { -49444, 10, -4 }, { 30344, 10, -4 }, { 15344, 10, -4 }, { 45344, 10, -4 }, { 24985, 10, -4 }, { -996, 10, -4 }, { -17703, 10, -4 }, { -44429, 10, -4 }, { 7665, 10, -4 }, { 7665, 10, -4 }, { 16325, 10, -4 }, { 16325, 10, -4 }, { 24985, 10, -4 }, { 33645, 10, -4 }, { 42306, 10, -4 }, { 33645, 10, -4 }, { -9656, 10, -4 }, { -9656, 10, -4 }, { -14656, 10, -4 }, { -1609, 10, -4 }, { -4656, 10, -4 }, { -27208, 10, -4 }, { 344, 10, -4 }, { -19656, 10, -4 }, { -34651, 10, -4 }, { -4656, 10, -4 }, { -14656, 10, -4 }, { 10344, 10, -4 }, { -33623, 10, -4 }, { 45344, 10, -4 }, { -42766, 10, -4 }, { 25344, 10, -4 }, { 40344, 10, -4 }, { 50344, 10, -4 }, { 54004, 10, -4 }, { 36684, 10, -4 }, { -44862, 10, -4 }, { 30344, 10, -4 }, { -54004, 10, -4 }, { -52976, 10, -4 }, { -43198, 10, -4 }, { 2295, 10, -4 }, { 5544, 10, -4 }, { 1559, 10, -4 }, { 1234, 10, -3 }, { 2031, 10, -3 }, { 2031, 10, -3 }, { 1234, 10, -3 }, { 27106, 10, -4 }, { 31091, 10, -4 }, { 33645, 10, -4 }, { -996, 10, -4 }, { 39206, 10, -4 }, { 47675, 10, -4 }, { 45406, 10, -4 }, { 39845, 10, -4 }, { 33645, 10, -4 }, { 27445, 10, -4 }, { 4285, 10, -4 }, { -32088, 10, -4 }, { -24288, 10, -4 }, { -25856, 10, -4 }, { -1556, 10, -4 }, { -17756, 10, -4 }, { -28259, 10, -4 }, { 31544, 10, -4 }, { 55714, 10, -4 }, { 53444, 10, -4 }, { 44975, 10, -4 }, { 50904, 10, -4 }, { 59374, 10, -4 }, { 57104, 10, -4 }, { 39784, 10, -4 }, { 31314, 10, -4 }, { 33584, 10, -4 }, { 24975, 10, -4 }, { 33444, 10, -4 }, { 35714, 10, -4 }, { -59368, 10, -4 }, { -57591, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 11, 11, 12, 22, 23, 23, 24, 25, 27, 28, 29, 30, 33, 36, 41, 43, 44 }, aid2 { 41, 45, 12, 35, 22, 23, 29, 24, 25, 28, 25, 27, 30, 31, 33, 31, 35, 42, 43, 44, 45 } } } } } }, 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 { 105, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 12 }, { 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 '00000371F07FB800440000000000000000000000000162C480003C40 0000000000005801FE00001E06140000000E2EF1DE2732CDF3DC1408AD03A5F25E008380A0272F 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-(2,2-dimethylpropanoyloxy)ethyl 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-(2,2-dimethyl-1-oxopropoxy)ethyl 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-(2,2-dimethylpropanoyloxy)ethyl 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-(2,2-dimethylpropanoyloxy)ethyl 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-(2,2-dimethylpropanoyloxy)ethyl 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-pivaloyloxyethyl 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/C33H39ClN4O6S/c1-19(2)37-14-12-21(13-15-37)35-30( 39)26-17-24-23(31(40)42-20(3)43-32(41)33(4,5)6)8-7-9-25(24)38(26)18-22-16-27(4 4-36-22)28-10-11-29(34)45-28/h7-11,16-17,19-21H,12-15,18H2,1-6H3,(H,35,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UPLHYLBEAMTEFT-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 { 71, 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 "654.2278838" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H39ClN4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "655.2" }, { 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(CC1)NC(=O)C2=CC3=C(C=CC=C3N2CC4=NOC(=C4)C5=CC=C (S5)Cl)C(=O)OC(C)OC(=O)C(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 "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(C=CC=C3N2CC4=NOC(=C4)C5=CC=C (S5)Cl)C(=O)OC(C)OC(=O)C(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 { 144, 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 "654.2278838" } }, count { heavy-atom 45, 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 } } }