PC-Compounds ::= { { id { id cid 67562855 }, 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, 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, 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, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34 }, aid2 { 35, 32, 35, 18, 9, 31, 13, 14, 15, 10, 18, 46, 19, 20, 23, 21, 57, 58, 26, 11, 12, 36, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 16, 17, 45, 47, 48, 49, 50, 51, 52, 19, 21, 22, 24, 22, 25, 26, 53, 54, 27, 29, 28, 55, 30, 28, 56, 59, 60, 61, 62, 31, 63, 32, 33, 34, 64, 35, 65 }, 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, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, { 36625, 10, -4 }, { 88861, 10, -4 }, { 57898, 10, -4 }, { 118861, 10, -4 }, { 88861, 10, -4 }, { 68025, 10, -4 }, { 71132, 10, -4 }, { 6655, 10, -3 }, { 98861, 10, -4 }, { 103861, 10, -4 }, { 103861, 10, -4 }, { 113861, 10, -4 }, { 113861, 10, -4 }, { 128861, 10, -4 }, { 133861, 10, -4 }, { 133861, 10, -4 }, { 83861, 10, -4 }, { 73861, 10, -4 }, { 58563, 10, -4 }, { 68025, 10, -4 }, { 58563, 10, -4 }, { 71132, 10, -4 }, { 49903, 10, -4 }, { 49903, 10, -4 }, { 64453, 10, -4 }, { 41242, 10, -4 }, { 41242, 10, -4 }, { 49903, 10, -4 }, { 54506, 10, -4 }, { 50455, 10, -4 }, { 40677, 10, -4 }, { 33234, 10, -4 }, { 24582, 10, -4 }, { 26678, 10, -4 }, { 95761, 10, -4 }, { 98035, 10, -4 }, { 104938, 10, -4 }, { 104938, 10, -4 }, { 98035, 10, -4 }, { 112785, 10, -4 }, { 119687, 10, -4 }, { 119687, 10, -4 }, { 112785, 10, -4 }, { 135061, 10, -4 }, { 85761, 10, -4 }, { 139231, 10, -4 }, { 136961, 10, -4 }, { 128492, 10, -4 }, { 128492, 10, -4 }, { 136961, 10, -4 }, { 139231, 10, -4 }, { 74957, 10, -4 }, { 76601, 10, -4 }, { 49903, 10, -4 }, { 35873, 10, -4 }, { 66991, 10, -4 }, { 77199, 10, -4 }, { 35873, 10, -4 }, { 43703, 10, -4 }, { 49903, 10, -4 }, { 56103, 10, -4 }, { 51397, 10, -4 }, { 33871, 10, -4 }, { 18914, 10, -4 } }, y { { -36465, 10, -4 }, { -3005, 10, -3 }, { 5638, 10, -4 }, { -2549, 10, -3 }, { 22958, 10, -4 }, { 22958, 10, -4 }, { 6251, 10, -4 }, { 31851, 10, -4 }, { -20475, 10, -4 }, { 22958, 10, -4 }, { 14298, 10, -4 }, { 31619, 10, -4 }, { 14298, 10, -4 }, { 31619, 10, -4 }, { 22958, 10, -4 }, { 31619, 10, -4 }, { 14298, 10, -4 }, { 14298, 10, -4 }, { 14298, 10, -4 }, { 9298, 10, -4 }, { 22345, 10, -4 }, { 19298, 10, -4 }, { -3254, 10, -4 }, { 4298, 10, -4 }, { 24298, 10, -4 }, { -10697, 10, -4 }, { 9298, 10, -4 }, { 19298, 10, -4 }, { -5702, 10, -4 }, { -9669, 10, -4 }, { -18812, 10, -4 }, { -20908, 10, -4 }, { -14229, 10, -4 }, { -19244, 10, -4 }, { -29022, 10, -4 }, { 28328, 10, -4 }, { 12178, 10, -4 }, { 8192, 10, -4 }, { 37724, 10, -4 }, { 33739, 10, -4 }, { 8192, 10, -4 }, { 12178, 10, -4 }, { 33739, 10, -4 }, { 37724, 10, -4 }, { 22958, 10, -4 }, { 28328, 10, -4 }, { 28519, 10, -4 }, { 36988, 10, -4 }, { 34719, 10, -4 }, { 11198, 10, -4 }, { 8929, 10, -4 }, { 17398, 10, -4 }, { -8133, 10, -4 }, { -334, 10, -4 }, { 30498, 10, -4 }, { 6198, 10, -4 }, { 36465, 10, -4 }, { 33129, 10, -4 }, { 22398, 10, -4 }, { -5702, 10, -4 }, { -11902, 10, -4 }, { -5702, 10, -4 }, { -4305, 10, -4 }, { -8062, 10, -4 }, { -16732, 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, 20, 21, 22, 24, 25, 26, 27, 30, 32, 33, 34 }, aid2 { 32, 35, 9, 31, 19, 20, 26, 21, 22, 24, 22, 25, 27, 28, 30, 28, 31, 33, 34, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 739, 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 3068D8B9BE7EDA0866FAE1D7F394358866D619E8C9C7BC89C09E00000200000200000000040000 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)-7-methyl-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] -7-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]-7-methyl-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]-7-methyl-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]-7-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)-7-methyl-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/C26H30ClN5O2S/c1-15(2)31-11-9-17(10-12-31)29-26(3 3)25-23(28)19-6-4-5-16(3)24(19)32(25)14-18-13-20(34-30-18)21-7-8-22(27)35-21/h 4-8,13,15,17H,9-12,14,28H2,1-3H3,(H,29,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KXOMTWKDFBMRCQ-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 { 57, 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 "511.1808741" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H30ClN5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "512.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=CC=C1)C(=C(N2CC3=NOC(=C3)C4=CC=C(S4)Cl)C(=O)NC5CC N(CC5)C(C)C)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=CC=C1)C(=C(N2CC3=NOC(=C3)C4=CC=C(S4)Cl)C(=O)NC5CC N(CC5)C(C)C)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 "511.1808741" } }, count { heavy-atom 35, 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 } } }