PC-Compounds ::= { { id { id cid 20801204 }, 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 }, element { cl, s, 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, 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, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 32, 32, 33, 33 }, aid2 { 34, 31, 34, 18, 29, 16, 18, 10, 30, 14, 15, 18, 11, 16, 44, 17, 19, 22, 25, 12, 13, 35, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 17, 20, 21, 23, 21, 45, 24, 25, 46, 47, 26, 48, 27, 49, 28, 27, 50, 51, 30, 52, 53, 54, 55, 31, 32, 33, 56, 34, 57 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 37794, 10, -4 }, { 78421, 10, -4 }, { 93421, 10, -4 }, { 63421, 10, -4 }, { 62458, 10, -4 }, { 78421, 10, -4 }, { 93421, 10, -4 }, { 72585, 10, -4 }, { 7111, 10, -3 }, { 88421, 10, -4 }, { 93421, 10, -4 }, { 78421, 10, -4 }, { 88421, 10, -4 }, { 73421, 10, -4 }, { 88421, 10, -4 }, { 78421, 10, -4 }, { 73421, 10, -4 }, { 63123, 10, -4 }, { 72585, 10, -4 }, { 63123, 10, -4 }, { 75692, 10, -4 }, { 54463, 10, -4 }, { 54463, 10, -4 }, { 69014, 10, -4 }, { 45803, 10, -4 }, { 45803, 10, -4 }, { 59066, 10, -4 }, { 73421, 10, -4 }, { 55015, 10, -4 }, { 45237, 10, -4 }, { 41186, 10, -4 }, { 31238, 10, -4 }, { 29142, 10, -4 }, { 85321, 10, -4 }, { 98171, 10, -4 }, { 98171, 10, -4 }, { 72595, 10, -4 }, { 79498, 10, -4 }, { 94248, 10, -4 }, { 87345, 10, -4 }, { 68672, 10, -4 }, { 68672, 10, -4 }, { 99621, 10, -4 }, { 74511, 10, -4 }, { 79518, 10, -4 }, { 81161, 10, -4 }, { 54463, 10, -4 }, { 54463, 10, -4 }, { 40433, 10, -4 }, { 40433, 10, -4 }, { 55957, 10, -4 }, { 78791, 10, -4 }, { 70321, 10, -4 }, { 68052, 10, -4 }, { 44295, 10, -4 }, { 27098, 10, -4 } }, y { { -37628, 10, -4 }, { -36664, 10, -4 }, { 43825, 10, -4 }, { -16797, 10, -4 }, { 35165, 10, -4 }, { -47925, 10, -4 }, { 26504, 10, -4 }, { 524, 10, -4 }, { -16184, 10, -4 }, { -4291, 10, -3 }, { 9184, 10, -4 }, { 17844, 10, -4 }, { 9184, 10, -4 }, { 26504, 10, -4 }, { 17844, 10, -4 }, { -8137, 10, -4 }, { -8137, 10, -4 }, { 35165, 10, -4 }, { -13137, 10, -4 }, { -89, 10, -4 }, { -3137, 10, -4 }, { -25689, 10, -4 }, { -18137, 10, -4 }, { 1863, 10, -4 }, { -33132, 10, -4 }, { -13137, 10, -4 }, { -3137, 10, -4 }, { -32104, 10, -4 }, { 52485, 10, -4 }, { -41247, 10, -4 }, { -43343, 10, -4 }, { -52485, 10, -4 }, { -51457, 10, -4 }, { -41679, 10, -4 }, { 3814, 10, -4 }, { 13859, 10, -4 }, { 21829, 10, -4 }, { 7063, 10, -4 }, { 3078, 10, -4 }, { 28625, 10, -4 }, { 3261, 10, -3 }, { 21829, 10, -4 }, { 13859, 10, -4 }, { 524, 10, -4 }, { 5804, 10, -4 }, { -30568, 10, -4 }, { -22769, 10, -4 }, { -24337, 10, -4 }, { 8063, 10, -4 }, { -16237, 10, -4 }, { -37, 10, -4 }, { -2674, 10, -3 }, { 55585, 10, -4 }, { 57854, 10, -4 }, { 49385, 10, -4 }, { -57849, 10, -4 }, { -56072, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 9, 9, 10, 17, 19, 19, 20, 21, 23, 24, 25, 26, 28, 31, 32, 33 }, aid2 { 31, 34, 10, 30, 17, 19, 25, 20, 21, 23, 21, 24, 26, 27, 28, 27, 30, 32, 33, 34 } } } } } }, 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 { 74, 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 6 }, { 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 6 }, { 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 '00000371E07BB800440000000000000000000000000162C480003C40 0000000000005801FE00001E06140000000C2EC1DE2632CDF3DC1408AD03A5725E008380A0272F 3068D8B9BE6EDA0866FAE1D7B394318866D619E8C9C7BC89809E00000000000200000000000000 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 "methyl 4-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carbonyl]amino]pi peridine-1-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 "4-[[[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2- indolyl]-oxomethyl]amino]-1-piperidinecarboxylic acid 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 "methyl 4-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carbonyl]am ino]piperidine-1-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 "methyl 4-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carbonyl]am ino]piperidine-1-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 "methyl 4-[[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indol-2-yl]carbon ylamino]piperidine-1-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 "4-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole- 2-carbonyl]amino]piperidine-1-carboxylic acid 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/C24H23ClN4O4S/c1-32-24(31)28-10-8-16(9-11-28)26-2 3(30)19-12-15-4-2-3-5-18(15)29(19)14-17-13-20(33-27-17)21-6-7-22(25)34-21/h2-7 ,12-13,16H,8-11,14H2,1H3,(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LFYIIEJEMXSFCY-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 { 45, 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 "498.1128541" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H23ClN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "499.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)N1CCC(CC1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC= C(S5)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)N1CCC(CC1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC= C(S5)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 { 118, 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 "498.1128541" } }, count { heavy-atom 34, 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 } } }