PC-Compounds ::= { { id { id cid 1017704 }, 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 }, element { cl, 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, 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, 8, 9, 9, 9, 10, 10, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 25, 26, 27, 27, 28, 29, 29, 29, 30, 31 }, aid2 { 26, 11, 12, 24, 10, 11, 13, 24, 36, 20, 30, 31, 8, 30, 31, 11, 14, 19, 12, 15, 18, 14, 23, 32, 16, 33, 21, 29, 22, 24, 26, 21, 34, 25, 35, 22, 27, 38, 37, 25, 39, 40, 28, 28, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 121279, 10, -4 }, { 55443, 10, -4 }, { 106279, 10, -4 }, { 55443, 10, -4 }, { 91279, 10, -4 }, { 101279, 10, -4 }, { 97915, 10, -4 }, { 89255, 10, -4 }, { 71279, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 86279, 10, -4 }, { 76279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 106279, 10, -4 }, { 3732, 10, -3 }, { 76279, 10, -4 }, { 106279, 10, -4 }, { 2866, 10, -3 }, { 101279, 10, -4 }, { 91279, 10, -4 }, { 101279, 10, -4 }, { 86279, 10, -4 }, { 116279, 10, -4 }, { 116279, 10, -4 }, { 121279, 10, -4 }, { 2, 10, 0 }, { 105346, 10, -4 }, { 91334, 10, -4 }, { 73179, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 73179, 10, -4 }, { 88179, 10, -4 }, { 95079, 10, -4 }, { 23291, 10, -4 }, { 97479, 10, -4 }, { 89379, 10, -4 }, { 119379, 10, -4 }, { 127479, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 111411, 10, -4 }, { 87185, 10, -4 } }, y { { -11574, 10, -4 }, { -36942, 10, -4 }, { -20234, 10, -4 }, { -20847, 10, -4 }, { -11574, 10, -4 }, { 23067, 10, -4 }, { 38894, 10, -4 }, { 33894, 10, -4 }, { -28894, 10, -4 }, { -23894, 10, -4 }, { -28894, 10, -4 }, { -33894, 10, -4 }, { -20234, 10, -4 }, { -20234, 10, -4 }, { -18894, 10, -4 }, { -23894, 10, -4 }, { -2913, 10, -4 }, { -38894, 10, -4 }, { -37554, 10, -4 }, { 14407, 10, -4 }, { -33894, 10, -4 }, { 5747, 10, -4 }, { -28894, 10, -4 }, { -11574, 10, -4 }, { -37554, 10, -4 }, { -2913, 10, -4 }, { 14407, 10, -4 }, { 5747, 10, -4 }, { -18894, 10, -4 }, { 32203, 10, -4 }, { 24113, 10, -4 }, { -14864, 10, -4 }, { -12694, 10, -4 }, { -45094, 10, -4 }, { -42924, 10, -4 }, { -6204, 10, -4 }, { 5747, 10, -4 }, { -36994, 10, -4 }, { -28894, 10, -4 }, { -42924, 10, -4 }, { 19776, 10, -4 }, { 5747, 10, -4 }, { -13525, 10, -4 }, { -15794, 10, -4 }, { -24263, 10, -4 }, { 33492, 10, -4 }, { 19505, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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, 6, 6, 7, 7, 8, 9, 9, 10, 10, 12, 13, 13, 15, 16, 17, 17, 18, 19, 20, 20, 23, 26, 27 }, aid2 { 11, 12, 10, 11, 30, 31, 8, 30, 31, 14, 19, 12, 15, 18, 14, 23, 16, 21, 22, 26, 21, 25, 22, 27, 25, 28, 28 } } } } } }, 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 { 633, 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 5 }, { 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 4 }, { 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 '00000371E07BB000040000000000000000000000000162C000003060 C000000000005801FC00001E02180000000C0E819E2437D6B7CC1440AA03A573740492882B3FE7 A00DD821BF6ED88E2EB2C5BFBB8F3928E4D413D8EDA7BCC8208E20004040000110004000808000 022000000000000000'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 "2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2 ,4-triazol-4-yl)benzamide" }, { 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 "2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2 ,4-triazol-4-yl)benzamide" }, { 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 "2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl] -5-(1,2,4-triazol-4-yl)benzamide" }, { 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 "2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2 ,4-triazol-4-yl)benzamide" }, { 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 "2-chloranyl-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-( 1,2,4-triazol-4-yl)benzamide" }, { 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 "2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2 ,4-triazol-4-yl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H16ClN5O2/c1-14-5-8-21-20(9-14)28-23(31-21)15- 3-2-4-16(10-15)27-22(30)18-11-17(6-7-19(18)24)29-12-25-26-13-29/h2-13H,1H3,(H, 27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PDNRMSRZWWVJQE-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 { 44, 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 "429.0992525" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H16ClN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=O)C4=C(C=CC(=C4)N5C =NN=C5)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=O)C4=C(C=CC(=C4)N5C =NN=C5)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 { 858, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.0992525" } }, count { heavy-atom 31, 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 } } }