PC-Compounds ::= { { id { id cid 20801135 }, 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 }, element { cl, s, 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, 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, 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, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 34, 34 }, aid2 { 35, 31, 35, 18, 27, 32, 9, 30, 13, 14, 15, 10, 18, 46, 19, 20, 23, 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, 53, 25, 26, 54, 55, 27, 56, 28, 57, 29, 28, 58, 30, 59, 31, 33, 60, 61, 62, 34, 63, 35, 64 }, order { single, single, single, 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, 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, double, single, single, double, single, single, single, 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 }, conformers { { x { { 61354, 10, -4 }, { 60391, 10, -4 }, { 84939, 10, -4 }, { 2866, 10, -3 }, { 46533, 10, -4 }, { 114939, 10, -4 }, { 84939, 10, -4 }, { 64103, 10, -4 }, { 50584, 10, -4 }, { 94939, 10, -4 }, { 99939, 10, -4 }, { 99939, 10, -4 }, { 109939, 10, -4 }, { 109939, 10, -4 }, { 124939, 10, -4 }, { 129939, 10, -4 }, { 129939, 10, -4 }, { 79939, 10, -4 }, { 69939, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 6721, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 60531, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 62627, 10, -4 }, { 53976, 10, -4 }, { 52948, 10, -4 }, { 2, 10, 0 }, { 44296, 10, -4 }, { 46392, 10, -4 }, { 56339, 10, -4 }, { 91839, 10, -4 }, { 101016, 10, -4 }, { 94113, 10, -4 }, { 94113, 10, -4 }, { 101016, 10, -4 }, { 115765, 10, -4 }, { 108863, 10, -4 }, { 108863, 10, -4 }, { 115765, 10, -4 }, { 121839, 10, -4 }, { 81839, 10, -4 }, { 135309, 10, -4 }, { 133039, 10, -4 }, { 12457, 10, -3 }, { 12457, 10, -3 }, { 133039, 10, -4 }, { 135309, 10, -4 }, { 66029, 10, -4 }, { 71035, 10, -4 }, { 72679, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 68296, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 38628, 10, -4 }, { 42252, 10, -4 } }, y { { -45764, 10, -4 }, { -2797, 10, -3 }, { 19783, 10, -4 }, { 18444, 10, -4 }, { -4666, 10, -4 }, { 37104, 10, -4 }, { 37104, 10, -4 }, { 20396, 10, -4 }, { 4476, 10, -4 }, { 37104, 10, -4 }, { 45764, 10, -4 }, { 28444, 10, -4 }, { 45764, 10, -4 }, { 28444, 10, -4 }, { 37104, 10, -4 }, { 45764, 10, -4 }, { 28444, 10, -4 }, { 28444, 10, -4 }, { 28444, 10, -4 }, { 23444, 10, -4 }, { 36491, 10, -4 }, { 33444, 10, -4 }, { 10891, 10, -4 }, { 18444, 10, -4 }, { 38444, 10, -4 }, { 3448, 10, -4 }, { 23444, 10, -4 }, { 33444, 10, -4 }, { -633, 10, -3 }, { -11345, 10, -4 }, { -21292, 10, -4 }, { 23444, 10, -4 }, { -26307, 10, -4 }, { -36084, 10, -4 }, { -37113, 10, -4 }, { 42473, 10, -4 }, { 5187, 10, -3 }, { 47885, 10, -4 }, { 26323, 10, -4 }, { 22338, 10, -4 }, { 47885, 10, -4 }, { 5187, 10, -3 }, { 22338, 10, -4 }, { 26323, 10, -4 }, { 42473, 10, -4 }, { 42473, 10, -4 }, { 42664, 10, -4 }, { 51134, 10, -4 }, { 48864, 10, -4 }, { 25344, 10, -4 }, { 23074, 10, -4 }, { 31544, 10, -4 }, { 42384, 10, -4 }, { 6012, 10, -4 }, { 13811, 10, -4 }, { 12244, 10, -4 }, { 44644, 10, -4 }, { 36544, 10, -4 }, { -8842, 10, -4 }, { 28813, 10, -4 }, { 26544, 10, -4 }, { 18074, 10, -4 }, { -23795, 10, -4 }, { -40699, 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, 5, 5, 8, 8, 9, 19, 20, 20, 21, 22, 24, 25, 26, 27, 29, 31, 33, 34 }, aid2 { 31, 35, 9, 30, 19, 20, 26, 21, 22, 24, 22, 25, 27, 28, 29, 28, 30, 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 { 725, 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 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 '00000371E07BB000440000000000000000000000000162C480003C40 0000000000005801FE00001E06140000000C2EC1DE2632C7F3DC1408AD03A57256008388A0272F 3068D8B9BE6EDA0C66FAE5F7BB9431A866D619E8E9C7BCD9A39E20000002000200004000000400 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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopr opyl-4-piperidyl)-6-methoxy-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 "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-6-metho xy-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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-6-me thoxy-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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-6-me thoxy-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 "1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-6 -methoxy-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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopr opyl-4-piperidyl)-6-methoxy-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/C26H29ClN4O3S/c1-16(2)30-10-8-18(9-11-30)28-26(32 )22-12-17-4-5-20(33-3)14-21(17)31(22)15-19-13-23(34-29-19)24-6-7-25(27)35-24/h 4-7,12-14,16,18H,8-11,15H2,1-3H3,(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 "UNTOHEBVYXQUCV-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 { 54, 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 "512.1648897" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H29ClN4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "513.1" }, { 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=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl) C=C(C=C3)OC" }, { 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=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl) C=C(C=C3)OC" }, { 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 { 101, 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 "512.1648897" } }, 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 } } }