PC-Compounds ::= { { id { id cid 44142100 }, 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 }, 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, 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, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 25, 19, 22, 12, 13, 10, 14, 17, 27, 7, 22, 23, 18, 9, 22, 23, 11, 12, 31, 13, 32, 33, 34, 35, 36, 37, 16, 17, 16, 18, 20, 38, 21, 19, 39, 40, 21, 41, 42, 24, 25, 26, 28, 29, 43, 44, 45, 46, 30, 47, 30, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 12, below 31, parity any, type tetrahedral } }, 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 }, conformers { { x { { 109654, 10, -4 }, { 71962, 10, -4 }, { 26494, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 90084, 10, -4 }, { 9592, 10, -3 }, { 3732, 10, -3 }, { 28185, 10, -4 }, { 36275, 10, -4 }, { 21494, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 90084, 10, -4 }, { 93191, 10, -4 }, { 102976, 10, -4 }, { 86512, 10, -4 }, { 2, 10, 0 }, { 106082, 10, -4 }, { 89619, 10, -4 }, { 99404, 10, -4 }, { 4252, 10, -3 }, { 23169, 10, -4 }, { 31285, 10, -4 }, { 42475, 10, -4 }, { 36923, 10, -4 }, { 16478, 10, -4 }, { 17345, 10, -4 }, { 6001, 10, -3 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 80445, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 112149, 10, -4 }, { 85478, 10, -4 }, { 10133, 10, -3 } }, y { { -884, 10, -3 }, { -31012, 10, -4 }, { 31012, 10, -4 }, { 13988, 10, -4 }, { 3988, 10, -4 }, { -16012, 10, -4 }, { -11012, 10, -4 }, { -29059, 10, -4 }, { -21012, 10, -4 }, { 18988, 10, -4 }, { 14921, 10, -4 }, { 28933, 10, -4 }, { 22352, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { -1012, 10, -4 }, { -1012, 10, -4 }, { -16012, 10, -4 }, { -26012, 10, -4 }, { -16012, 10, -4 }, { -11012, 10, -4 }, { -26012, 10, -4 }, { -12965, 10, -4 }, { -346, 10, -3 }, { -1397, 10, -4 }, { 3983, 10, -4 }, { -1012, 10, -4 }, { 8108, 10, -4 }, { 13489, 10, -4 }, { 15551, 10, -4 }, { 22365, 10, -4 }, { 11276, 10, -4 }, { 9551, 10, -4 }, { 28933, 10, -4 }, { 35099, 10, -4 }, { 25996, 10, -4 }, { 17744, 10, -4 }, { 2088, 10, -4 }, { -24936, 10, -4 }, { -31838, 10, -4 }, { -22212, 10, -4 }, { -14112, 10, -4 }, { 2705, 10, -4 }, { 4357, 10, -4 }, { -4112, 10, -4 }, { -6382, 10, -4 }, { 9386, 10, -4 }, { 18103, 10, -4 }, { 21444, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 9, 10, 14, 14, 15, 15, 17, 20, 24, 24, 25, 26, 28, 29 }, aid2 { 22, 23, 9, 22, 23, 4, 16, 17, 16, 20, 21, 21, 25, 26, 28, 29, 30, 30 } } } } } }, 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 { 629, 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 0 }, { 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 5 }, { 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 '00000371E07BB0004400000000000000000000000001624000003060 8000000000004001D000001E06080000000C1EA5DB22B31686081408A2032262240092D80B6025 B01D8820368E988D2EA2A5BB1B86382AE5C8130AA80790C0B00E20000100000140004000020000 028000000000000000'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-(2-chlorophenyl)-6-(4-methoxy-3-tetrahydrofuran-3-yloxy- phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine" }, { 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-(2-chlorophenyl)-6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-7 H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine" }, { 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-(2-chlorophenyl)-6-[4-methoxy-3-(oxolan-3-yloxy)phenyl]- 7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine" }, { 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-(2-chlorophenyl)-6-[4-methoxy-3-(oxolan-3-yloxy)phenyl]- 7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine" }, { 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-(2-chlorophenyl)-6-[4-methoxy-3-(oxolan-3-yloxy)phenyl]- 7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine" }, { 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-(2-chlorophenyl)-6-(4-methoxy-3-tetrahydrofuran-3-yloxy- phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H19ClN4O3S/c1-27-18-7-6-13(10-19(18)29-14-8-9- 28-11-14)17-12-30-21-24-23-20(26(21)25-17)15-4-2-3-5-16(15)22/h2-7,10,14H,8-9, 11-12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YFPGZZRWTYUBTB-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 { 42, 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 "442.0866393" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19ClN4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4Cl)OC5CCOC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4Cl)OC5CCOC5" }, { 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 { 961, 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 "442.0866393" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }