PC-Compounds ::= { { id { id cid 67561910 }, 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 }, element { cl, s, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32, 33, 33 }, aid2 { 34, 31, 34, 18, 9, 30, 13, 14, 15, 10, 18, 45, 19, 21, 23, 20, 56, 57, 26, 11, 12, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 16, 17, 44, 46, 47, 48, 49, 50, 51, 19, 20, 22, 22, 24, 25, 26, 52, 53, 27, 54, 28, 55, 29, 28, 58, 59, 30, 60, 31, 32, 33, 61, 34, 62 }, order { single, single, single, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, 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 }, conformers { { x { { 44034, 10, -4 }, { 4307, 10, -3 }, { 67619, 10, -4 }, { 29212, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 33264, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 43211, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45307, 10, -4 }, { 36655, 10, -4 }, { 35627, 10, -4 }, { 26976, 10, -4 }, { 29072, 10, -4 }, { 39019, 10, -4 }, { 74519, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 83695, 10, -4 }, { 76793, 10, -4 }, { 91542, 10, -4 }, { 98445, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 104519, 10, -4 }, { 64519, 10, -4 }, { 117988, 10, -4 }, { 115719, 10, -4 }, { 107249, 10, -4 }, { 107249, 10, -4 }, { 115719, 10, -4 }, { 117988, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45749, 10, -4 }, { 55956, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 50975, 10, -4 }, { 21307, 10, -4 }, { 24931, 10, -4 } }, y { { -48188, 10, -4 }, { -30394, 10, -4 }, { 1736, 10, -3 }, { -709, 10, -3 }, { 34681, 10, -4 }, { 34681, 10, -4 }, { 17973, 10, -4 }, { 43573, 10, -4 }, { 2053, 10, -4 }, { 34681, 10, -4 }, { 2602, 10, -3 }, { 43341, 10, -4 }, { 2602, 10, -3 }, { 43341, 10, -4 }, { 34681, 10, -4 }, { 43341, 10, -4 }, { 2602, 10, -3 }, { 2602, 10, -3 }, { 2602, 10, -3 }, { 34068, 10, -4 }, { 2102, 10, -3 }, { 3102, 10, -3 }, { 8468, 10, -4 }, { 1602, 10, -3 }, { 3602, 10, -3 }, { 1025, 10, -4 }, { 2102, 10, -3 }, { 3102, 10, -3 }, { -8753, 10, -4 }, { -13768, 10, -4 }, { -23715, 10, -4 }, { -2873, 10, -3 }, { -38508, 10, -4 }, { -39536, 10, -4 }, { 4005, 10, -3 }, { 239, 10, -2 }, { 19914, 10, -4 }, { 49447, 10, -4 }, { 45461, 10, -4 }, { 19914, 10, -4 }, { 239, 10, -2 }, { 45461, 10, -4 }, { 49447, 10, -4 }, { 4005, 10, -3 }, { 4005, 10, -3 }, { 40241, 10, -4 }, { 4871, 10, -3 }, { 46441, 10, -4 }, { 2292, 10, -3 }, { 20651, 10, -4 }, { 2912, 10, -3 }, { 3589, 10, -4 }, { 11388, 10, -4 }, { 982, 10, -3 }, { 4222, 10, -3 }, { 48188, 10, -4 }, { 44851, 10, -4 }, { 1792, 10, -3 }, { 3412, 10, -3 }, { -11265, 10, -4 }, { -26218, 10, -4 }, { -43123, 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, 4, 4, 7, 7, 9, 19, 20, 21, 21, 22, 24, 25, 26, 27, 29, 31, 32, 33 }, aid2 { 31, 34, 9, 30, 19, 21, 26, 20, 22, 22, 24, 25, 27, 28, 29, 28, 30, 32, 33, 34 } } } } } }, 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 { 709, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB000440000000000000000000000000162C480003C40 0000000000005801FE00001E06140000000C2EC1DE2432C5F3DC1008AD03A57256008380A0273F 3068D8B9BE7EDA0866FAE1D7F394358866D619E8C9C7BC89809E00000000000200000000000000 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 "3-amino-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N- (1-isopropyl-4-piperidyl)indole-2-carboxamide" }, { 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 "3-amino-1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl] -N-(1-propan-2-yl-4-piperidinyl)-2-indolecarboxamide" }, { 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 "3-amino-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]meth yl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide" }, { 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 "3-amino-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]meth yl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide" }, { 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 "3-azanyl-1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl] methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide" }, { 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 "3-amino-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N- (1-isopropyl-4-piperidyl)indole-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H28ClN5O2S/c1-15(2)30-11-9-16(10-12-30)28-25(3 2)24-23(27)18-5-3-4-6-19(18)31(24)14-17-13-20(33-29-17)21-7-8-22(26)34-21/h3-8 ,13,15-16H,9-12,14,27H2,1-2H3,(H,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "INYLVFRBRPYPMN-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 { 53, 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 "497.1652240" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H28ClN5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.0" }, { 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)N1CCC(CC1)NC(=O)C2=C(C3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C (S5)Cl)N" }, { 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=C(C3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C (S5)Cl)N" }, { 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 { 118, 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 "497.1652240" } }, 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 } } }