PC-Compounds ::= { { id { id cid 20801186 }, 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, 33, 33, 35, 36, 37, 37, 37, 38, 38, 39, 40, 40, 42, 43, 43, 43 }, aid2 { 41, 36, 41, 22, 13, 35, 34, 37, 34, 39, 44, 42, 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, 28, 26, 62, 29, 30, 63, 64, 32, 65, 31, 66, 33, 32, 34, 67, 35, 68, 36, 38, 39, 69, 70, 40, 71, 42, 41, 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, 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, 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 { { 44665, 10, -4 }, { 62459, 10, -4 }, { 118087, 10, -4 }, { 87123, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 34782, 10, -4 }, { 2, 10, 0 }, { 20933, 10, -4 }, { 103087, 10, -4 }, { 118087, 10, -4 }, { 9725, 10, -3 }, { 95775, 10, -4 }, { 113087, 10, -4 }, { 118087, 10, -4 }, { 103087, 10, -4 }, { 113087, 10, -4 }, { 98087, 10, -4 }, { 98087, 10, -4 }, { 103087, 10, -4 }, { 88087, 10, -4 }, { 113087, 10, -4 }, { 103087, 10, -4 }, { 87788, 10, -4 }, { 9725, 10, -3 }, { 87788, 10, -4 }, { 100357, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 93679, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 83732, 10, -4 }, { 61808, 10, -4 }, { 7968, 10, -3 }, { 69902, 10, -4 }, { 44487, 10, -4 }, { 65851, 10, -4 }, { 35827, 10, -4 }, { 55904, 10, -4 }, { 53808, 10, -4 }, { 26691, 10, -4 }, { 24612, 10, -4 }, { 25, 10, -1 }, { 109987, 10, -4 }, { 122836, 10, -4 }, { 122836, 10, -4 }, { 97261, 10, -4 }, { 104163, 10, -4 }, { 118913, 10, -4 }, { 11201, 10, -3 }, { 93337, 10, -4 }, { 93337, 10, -4 }, { 104287, 10, -4 }, { 124287, 10, -4 }, { 108456, 10, -4 }, { 106187, 10, -4 }, { 97717, 10, -4 }, { 88087, 10, -4 }, { 81887, 10, -4 }, { 88087, 10, -4 }, { 99177, 10, -4 }, { 104183, 10, -4 }, { 105826, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 65098, 10, -4 }, { 80622, 10, -4 }, { 48472, 10, -4 }, { 40502, 10, -4 }, { 6896, 10, -3 }, { 51763, 10, -4 }, { 30677, 10, -4 }, { 23323, 10, -4 }, { 18548, 10, -4 } }, y { { -33298, 10, -4 }, { -32334, 10, -4 }, { -12467, 10, -4 }, { -43595, 10, -4 }, { 1193, 10, -4 }, { 16194, 10, -4 }, { -8752, 10, -4 }, { -2171, 10, -4 }, { -19966, 10, -4 }, { 30834, 10, -4 }, { 4854, 10, -4 }, { -11854, 10, -4 }, { -3858, 10, -3 }, { 13514, 10, -4 }, { 22174, 10, -4 }, { 13514, 10, -4 }, { 30834, 10, -4 }, { 22174, 10, -4 }, { 39495, 10, -4 }, { 48155, 10, -4 }, { 39495, 10, -4 }, { -3807, 10, -4 }, { -3807, 10, -4 }, { -8807, 10, -4 }, { 4241, 10, -4 }, { 1193, 10, -4 }, { -21359, 10, -4 }, { -13806, 10, -4 }, { 6193, 10, -4 }, { -28802, 10, -4 }, { 1193, 10, -4 }, { -8807, 10, -4 }, { -27774, 10, -4 }, { 6193, 10, -4 }, { -36916, 10, -4 }, { -39012, 10, -4 }, { 6193, 10, -4 }, { -48155, 10, -4 }, { 1193, 10, -4 }, { -47127, 10, -4 }, { -37349, 10, -4 }, { 5261, 10, -4 }, { 15042, 10, -4 }, { -10831, 10, -4 }, { 8145, 10, -4 }, { 18189, 10, -4 }, { 2616, 10, -3 }, { 11394, 10, -4 }, { 7408, 10, -4 }, { 32955, 10, -4 }, { 3694, 10, -3 }, { 2616, 10, -3 }, { 18189, 10, -4 }, { 39495, 10, -4 }, { 4854, 10, -4 }, { 45055, 10, -4 }, { 53524, 10, -4 }, { 51255, 10, -4 }, { 45695, 10, -4 }, { 39495, 10, -4 }, { 33295, 10, -4 }, { 10134, 10, -4 }, { -26238, 10, -4 }, { -18439, 10, -4 }, { -20006, 10, -4 }, { 12394, 10, -4 }, { -11906, 10, -4 }, { -2241, 10, -3 }, { 10943, 10, -4 }, { 10943, 10, -4 }, { -53519, 10, -4 }, { -51742, 10, -4 }, { 16331, 10, -4 }, { 21107, 10, -4 }, { 13753, 10, -4 } }, 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, 33, 36, 38, 39, 40 }, aid2 { 36, 41, 13, 35, 39, 44, 42, 44, 23, 24, 30, 25, 26, 28, 26, 29, 32, 31, 33, 32, 35, 38, 40, 42, 41 } } } } } }, 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 3068D8B9BE6EDA1966FAE1F7BBB6318866D619EEE9C7BCD9E39E08000200000200001000040000 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 "(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-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]-2-[oxo- [(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-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-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 "(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-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 "(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-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]-2-[(1-isop ropyl-4-piperidyl)carbamoyl]indole-5-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)35-10-8-21(9-11-35)33-29(37 )24-13-20-12-19(30(38)40-16-26-18(3)41-31(39)42-26)4-5-23(20)36(24)15-22-14-25 (43-34-22)27-6-7-28(32)44-27/h4-7,12-14,17,21H,8-11,15-16H2,1-3H3,(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 "XPOQWRBKJPJWTP-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=CC3=C(C=C2)N(C(=C3)C(=O)NC4CCN(CC 4)C(C)C)CC5=NOC(=C5)C6=CC=C(S6)Cl" }, { 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=CC3=C(C=C2)N(C(=C3)C(=O)NC4CCN(CC 4)C(C)C)CC5=NOC(=C5)C6=CC=C(S6)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 { 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 } } }