PC-Compounds ::= { { id { id cid 9960968 }, 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 }, 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 } }, 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, 37, 38, 38, 39, 40, 40, 41, 43, 43, 43 }, aid2 { 42, 36, 42, 22, 13, 35, 33, 37, 33, 39, 44, 41, 44, 44, 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, 70, 40, 71, 41, 42, 72, 43, 73, 74, 75 }, 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, double, double, single, 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, 73, 74, 75 }, conformers { { x { { 2863, 10, -3 }, { 46424, 10, -4 }, { 102051, 10, -4 }, { 71088, 10, -4 }, { 54432, 10, -4 }, { 71753, 10, -4 }, { 36636, 10, -4 }, { 34945, 10, -4 }, { 2, 10, 0 }, { 87051, 10, -4 }, { 102051, 10, -4 }, { 81215, 10, -4 }, { 79739, 10, -4 }, { 97051, 10, -4 }, { 102051, 10, -4 }, { 87051, 10, -4 }, { 97051, 10, -4 }, { 82051, 10, -4 }, { 82051, 10, -4 }, { 87051, 10, -4 }, { 72051, 10, -4 }, { 97051, 10, -4 }, { 87051, 10, -4 }, { 71753, 10, -4 }, { 81215, 10, -4 }, { 71753, 10, -4 }, { 84322, 10, -4 }, { 63092, 10, -4 }, { 63092, 10, -4 }, { 77643, 10, -4 }, { 54432, 10, -4 }, { 54432, 10, -4 }, { 63092, 10, -4 }, { 67696, 10, -4 }, { 63645, 10, -4 }, { 53867, 10, -4 }, { 54432, 10, -4 }, { 49815, 10, -4 }, { 45772, 10, -4 }, { 39868, 10, -4 }, { 44727, 10, -4 }, { 37772, 10, -4 }, { 52158, 10, -4 }, { 29945, 10, -4 }, { 103251, 10, -4 }, { 106801, 10, -4 }, { 106801, 10, -4 }, { 81225, 10, -4 }, { 88128, 10, -4 }, { 102877, 10, -4 }, { 95974, 10, -4 }, { 77302, 10, -4 }, { 77302, 10, -4 }, { 78951, 10, -4 }, { 108251, 10, -4 }, { 9242, 10, -3 }, { 90151, 10, -4 }, { 81682, 10, -4 }, { 72051, 10, -4 }, { 65851, 10, -4 }, { 72051, 10, -4 }, { 83141, 10, -4 }, { 88147, 10, -4 }, { 89791, 10, -4 }, { 63092, 10, -4 }, { 49063, 10, -4 }, { 49063, 10, -4 }, { 64587, 10, -4 }, { 60538, 10, -4 }, { 56553, 10, -4 }, { 52924, 10, -4 }, { 35728, 10, -4 }, { 56307, 10, -4 }, { 56766, 10, -4 }, { 4801, 10, -3 } }, y { { -35635, 10, -4 }, { -34672, 10, -4 }, { -14804, 10, -4 }, { -45932, 10, -4 }, { 18856, 10, -4 }, { 18856, 10, -4 }, { 29789, 10, -4 }, { 4588, 10, -3 }, { 36175, 10, -4 }, { 28497, 10, -4 }, { 2516, 10, -4 }, { -14191, 10, -4 }, { -40917, 10, -4 }, { 11176, 10, -4 }, { 19837, 10, -4 }, { 11176, 10, -4 }, { 28497, 10, -4 }, { 19837, 10, -4 }, { 37157, 10, -4 }, { 45818, 10, -4 }, { 37157, 10, -4 }, { -6144, 10, -4 }, { -6144, 10, -4 }, { -11144, 10, -4 }, { 1903, 10, -4 }, { -1144, 10, -4 }, { -23697, 10, -4 }, { 3856, 10, -4 }, { -16144, 10, -4 }, { -3114, 10, -3 }, { -1144, 10, -4 }, { -11144, 10, -4 }, { 13856, 10, -4 }, { -30112, 10, -4 }, { -39254, 10, -4 }, { -4135, 10, -3 }, { 28856, 10, -4 }, { -50492, 10, -4 }, { 33856, 10, -4 }, { -49464, 10, -4 }, { 43801, 10, -4 }, { -39687, 10, -4 }, { 50492, 10, -4 }, { 3722, 10, -3 }, { 11176, 10, -4 }, { 15852, 10, -4 }, { 23822, 10, -4 }, { 9056, 10, -4 }, { 5071, 10, -4 }, { 30618, 10, -4 }, { 34603, 10, -4 }, { 23822, 10, -4 }, { 15852, 10, -4 }, { 42527, 10, -4 }, { 2516, 10, -4 }, { 42718, 10, -4 }, { 51187, 10, -4 }, { 48918, 10, -4 }, { 43357, 10, -4 }, { 37157, 10, -4 }, { 30957, 10, -4 }, { 7797, 10, -4 }, { -28576, 10, -4 }, { -20776, 10, -4 }, { -22344, 10, -4 }, { 1956, 10, -4 }, { -14244, 10, -4 }, { -24747, 10, -4 }, { 27779, 10, -4 }, { 34682, 10, -4 }, { -55856, 10, -4 }, { -54079, 10, -4 }, { 45885, 10, -4 }, { 54641, 10, -4 }, { 551, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, 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, 7, 7, 8, 8, 12, 12, 13, 23, 24, 24, 25, 26, 28, 29, 30, 31, 34, 36, 38, 39, 40 }, aid2 { 36, 42, 13, 35, 39, 44, 41, 44, 23, 24, 30, 25, 26, 29, 26, 28, 31, 32, 34, 32, 35, 38, 40, 41, 42 } } } } } }, 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 { 112, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 10 }, { 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 '00000371E07BB800440000000000000000000000000162C488003C40 0000000000005801FE00001E06140000000C2EE1DE2632CDF3DC1408AD03A5F25E008388A0272F 3068D8B9BE6EDA1966FAE1F7BBB6318866D619EEE9C7BCD9A39E80000040001200000000008000 240000000000000000'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 "(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 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 "2021.10.14" }, value sval "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo- [(1-propan-2-yl-4-piperidinyl)amino]methyl]-4-indolecarboxylic acid (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 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 "(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 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 "2021.10.14" }, value sval "(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 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 "2021.10.14" }, value sval "(5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 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 "2021.10.14" }, value sval "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isop ropyl-4-piperidyl)carbamoyl]indole-4-carboxylic acid (2-keto-5-methyl-1,3-dioxol-4-yl)methyl 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/C31H31ClN4O7S/c1-17(2)35-11-9-19(10-12-35)33-29(3 7)24-14-22-21(30(38)40-16-26-18(3)41-31(39)42-26)5-4-6-23(22)36(24)15-20-13-25 (43-34-20)27-7-8-28(32)44-27/h4-8,13-14,17,19H,9-12,15-16H2,1-3H3,(H,33,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TXIRTQZRYVFIKC-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 { 55, 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 "638.1601982" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C31H31ClN4O7S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "639.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(OC(=O)O1)COC(=O)C2=C3C=C(N(C3=CC=C2)CC4=NOC(=C4)C5=C C=C(S5)Cl)C(=O)NC6CCN(CC6)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(OC(=O)O1)COC(=O)C2=C3C=C(N(C3=CC=C2)CC4=NOC(=C4)C5=C C=C(S5)Cl)C(=O)NC6CCN(CC6)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 "2021.10.14" }, value fval { 153, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "638.1601982" } }, count { heavy-atom 44, 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 } } }