PC-Compounds ::= { { id { id cid 68855620 }, 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 }, element { cl, s, o, o, o, o, n, 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, 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, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33, 34, 35, 35, 36, 36 }, aid2 { 37, 34, 37, 16, 18, 16, 19, 11, 33, 9, 12, 13, 14, 15, 16, 19, 46, 17, 20, 23, 29, 14, 38, 39, 15, 40, 41, 42, 43, 44, 45, 19, 22, 24, 25, 26, 21, 27, 22, 28, 47, 29, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 30, 59, 31, 60, 32, 31, 61, 62, 33, 63, 34, 35, 36, 64, 37, 65 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 2, 10, 0 }, { 37794, 10, -4 }, { 78421, 10, -4 }, { 63421, 10, -4 }, { 93421, 10, -4 }, { 62458, 10, -4 }, { 88421, 10, -4 }, { 78421, 10, -4 }, { 93421, 10, -4 }, { 72585, 10, -4 }, { 7111, 10, -3 }, { 78421, 10, -4 }, { 93421, 10, -4 }, { 73421, 10, -4 }, { 88421, 10, -4 }, { 73421, 10, -4 }, { 78421, 10, -4 }, { 73421, 10, -4 }, { 88421, 10, -4 }, { 63123, 10, -4 }, { 63123, 10, -4 }, { 72585, 10, -4 }, { 75692, 10, -4 }, { 68421, 10, -4 }, { 82082, 10, -4 }, { 64761, 10, -4 }, { 54463, 10, -4 }, { 54463, 10, -4 }, { 69014, 10, -4 }, { 45803, 10, -4 }, { 45803, 10, -4 }, { 59066, 10, -4 }, { 55015, 10, -4 }, { 45237, 10, -4 }, { 41186, 10, -4 }, { 31238, 10, -4 }, { 29142, 10, -4 }, { 72595, 10, -4 }, { 79498, 10, -4 }, { 98171, 10, -4 }, { 98171, 10, -4 }, { 68672, 10, -4 }, { 68672, 10, -4 }, { 94248, 10, -4 }, { 87345, 10, -4 }, { 99621, 10, -4 }, { 74511, 10, -4 }, { 79518, 10, -4 }, { 81161, 10, -4 }, { 73791, 10, -4 }, { 65321, 10, -4 }, { 63052, 10, -4 }, { 85182, 10, -4 }, { 87451, 10, -4 }, { 78982, 10, -4 }, { 61661, 10, -4 }, { 59392, 10, -4 }, { 67861, 10, -4 }, { 54463, 10, -4 }, { 54463, 10, -4 }, { 40433, 10, -4 }, { 40433, 10, -4 }, { 55957, 10, -4 }, { 44295, 10, -4 }, { 27098, 10, -4 } }, y { { -41958, 10, -4 }, { -40994, 10, -4 }, { 39495, 10, -4 }, { 30834, 10, -4 }, { -21127, 10, -4 }, { -52255, 10, -4 }, { 4854, 10, -4 }, { 22174, 10, -4 }, { -3807, 10, -4 }, { -20514, 10, -4 }, { -4724, 10, -3 }, { 4854, 10, -4 }, { 13514, 10, -4 }, { 13514, 10, -4 }, { 22174, 10, -4 }, { 30834, 10, -4 }, { -12467, 10, -4 }, { 48155, 10, -4 }, { -12467, 10, -4 }, { -17467, 10, -4 }, { -7467, 10, -4 }, { -4419, 10, -4 }, { -30019, 10, -4 }, { 56815, 10, -4 }, { 53155, 10, -4 }, { 43155, 10, -4 }, { -22467, 10, -4 }, { -2467, 10, -4 }, { -37462, 10, -4 }, { -17467, 10, -4 }, { -7467, 10, -4 }, { -36434, 10, -4 }, { -45577, 10, -4 }, { -47673, 10, -4 }, { -56815, 10, -4 }, { -55787, 10, -4 }, { -46009, 10, -4 }, { 2733, 10, -4 }, { -1252, 10, -4 }, { 9529, 10, -4 }, { 17499, 10, -4 }, { 17499, 10, -4 }, { 9529, 10, -4 }, { 24295, 10, -4 }, { 2828, 10, -3 }, { -3807, 10, -4 }, { 1474, 10, -4 }, { -34898, 10, -4 }, { -27099, 10, -4 }, { 59915, 10, -4 }, { 62185, 10, -4 }, { 53715, 10, -4 }, { 47786, 10, -4 }, { 56255, 10, -4 }, { 58524, 10, -4 }, { 48524, 10, -4 }, { 40055, 10, -4 }, { 37786, 10, -4 }, { -28667, 10, -4 }, { 3733, 10, -4 }, { -20567, 10, -4 }, { -4367, 10, -4 }, { -3107, 10, -3 }, { -62179, 10, -4 }, { -60402, 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, 10, 10, 11, 17, 20, 20, 21, 21, 27, 28, 29, 30, 32, 34, 35, 36 }, aid2 { 34, 37, 11, 33, 17, 20, 29, 22, 21, 27, 22, 28, 30, 31, 32, 31, 33, 35, 36, 37 } } } } } }, 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 { 823, 10, 0 } }, { 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 7 }, { 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 7 }, { 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 '00000371E07BB800440000000000000000000000000162C480003C40 0000000000005801FE00001E061C0000000C4EC1DE2432CDF37E1408AD03A5725E008380A0272F 307AF839BE6EDA0866FAE197B39C318866C619E8C9C7BC89809E00000000000200000000000000 040000000000000000'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 "tert-butyl 4-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carbonyl]amino]pi perazine-1-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[[[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2- indolyl]-oxomethyl]amino]-1-piperazinecarboxylic acid tert-butyl 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 "tert-butyl 4-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carbonyl]am ino]piperazine-1-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 "tert-butyl 4-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carbonyl]am ino]piperazine-1-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 "tert-butyl 4-[[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indol-2-yl]carbon ylamino]piperazine-1-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 "4-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole- 2-carbonyl]amino]piperazine-1-carboxylic acid tert-butyl 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/C26H28ClN5O4S/c1-26(2,3)35-25(34)30-10-12-31(13-1 1-30)28-24(33)20-14-17-6-4-5-7-19(17)32(20)16-18-15-21(36-29-18)22-8-9-23(27)3 7-22/h4-9,14-15H,10-13,16H2,1-3H3,(H,28,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OMRJWYAXNHIRDD-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 { 49, 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 "541.1550533" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H28ClN5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "542.0" }, { 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)(C)OC(=O)N1CCN(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 "2021.05.07" }, value sval "CC(C)(C)OC(=O)N1CCN(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 "2021.05.07" }, value fval { 121, 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 "541.1550533" } }, count { heavy-atom 37, 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 } } }