PC-Compounds ::= { { id { id cid 24789739 }, 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, cl, cl, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 19, 20, 8, 11, 7, 8, 10, 11, 12, 30, 11, 9, 19, 20, 21, 22, 15, 16, 14, 17, 18, 23, 31, 32, 17, 33, 18, 34, 35, 36, 24, 25, 26, 37, 27, 38, 39, 40, 41, 28, 42, 28, 43, 29, 44, 29, 45, 46, 47 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, 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 { { 85819, 10, -4 }, { 49839, 10, -4 }, { 0, 10, 0 }, { 76589, 10, -4 }, { 60409, 10, -4 }, { 79377, 10, -4 }, { 63499, 10, -4 }, { 68499, 10, -4 }, { 68499, 10, -4 }, { 50627, 10, -4 }, { 73499, 10, -4 }, { 75309, 10, -4 }, { 67175, 10, -4 }, { 63107, 10, -4 }, { 65364, 10, -4 }, { 81187, 10, -4 }, { 61297, 10, -4 }, { 7712, 10, -3 }, { 77159, 10, -4 }, { 59839, 10, -4 }, { 43936, 10, -4 }, { 47537, 10, -4 }, { 68985, 10, -4 }, { 77159, 10, -4 }, { 59839, 10, -4 }, { 34154, 10, -4 }, { 37756, 10, -4 }, { 68499, 10, -4 }, { 31064, 10, -4 }, { 85543, 10, -4 }, { 588, 10, -2 }, { 57967, 10, -4 }, { 6172, 10, -3 }, { 87353, 10, -4 }, { 55131, 10, -4 }, { 80764, 10, -4 }, { 45852, 10, -4 }, { 51686, 10, -4 }, { 74001, 10, -4 }, { 72629, 10, -4 }, { 63969, 10, -4 }, { 82529, 10, -4 }, { 54469, 10, -4 }, { 30006, 10, -4 }, { 3584, 10, -3 }, { 68499, 10, -4 }, { 25, 10, -1 } }, y { { 262, 10, -2 }, { 212, 10, -2 }, { 52163, 10, -4 }, { 42078, 10, -4 }, { 42078, 10, -4 }, { 59679, 10, -4 }, { 51588, 10, -4 }, { 362, 10, -2 }, { 262, 10, -2 }, { 44158, 10, -4 }, { 51588, 10, -4 }, { 68814, 10, -4 }, { 87085, 10, -4 }, { 9622, 10, -3 }, { 69859, 10, -4 }, { 76904, 10, -4 }, { 78995, 10, -4 }, { 8604, 10, -3 }, { 212, 10, -2 }, { 212, 10, -2 }, { 36726, 10, -4 }, { 53668, 10, -4 }, { 104311, 10, -4 }, { 112, 10, -2 }, { 112, 10, -2 }, { 38805, 10, -4 }, { 55747, 10, -4 }, { 62, 10, -2 }, { 48316, 10, -4 }, { 5903, 10, -3 }, { 10068, 10, -3 }, { 92753, 10, -4 }, { 64843, 10, -4 }, { 76256, 10, -4 }, { 79643, 10, -4 }, { 91056, 10, -4 }, { 30829, 10, -4 }, { 58275, 10, -4 }, { 100666, 10, -4 }, { 109326, 10, -4 }, { 107955, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { 34197, 10, -4 }, { 61643, 10, -4 }, { 0, 10, 0 }, { 49605, 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 }, aid1 { 4, 4, 5, 5, 7, 9, 9, 10, 10, 12, 12, 13, 13, 15, 16, 19, 20, 21, 22, 24, 25, 26, 27 }, aid2 { 8, 11, 7, 8, 11, 19, 20, 21, 22, 15, 16, 17, 18, 17, 18, 24, 25, 26, 27, 28, 28, 29, 29 } } } } } }, 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 { 472, 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 4 }, { 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 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 '00000371E07B00004600000000000000000000000001600000003060 C000000000000001D400001C06180000000C0A815A2033D082C80008A602246264009214A26107 191D8820206698882022E19B91842008709802C8C8271080800E08000000008100001000000001 020000000000000000'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 "5-(2,6-dichlorophenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-th iadiazol-4-ium-2-amine;chloride" }, { 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 "5-(2,6-dichlorophenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-th iadiazol-4-ium-2-amine;chloride" }, { 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 "5-(2,6-dichlorophenyl)-N-(4-ethylphenyl)-4-phenyl-1 ,3,4-thiadiazol-4-ium-2-amine;chloride" }, { 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 "5-(2,6-dichlorophenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-th iadiazol-4-ium-2-amine;chloride" }, { 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 "5-[2,6-bis(chloranyl)phenyl]-N-(4-ethylphenyl)-4-phenyl-1, 3,4-thiadiazol-4-ium-2-amine;chloride" }, { 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 "[5-(2,6-dichlorophenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2- yl]-(4-ethylphenyl)amine;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H18Cl2N3S.ClH/c1-2-15-11-13-16(14-12-15)25-22- 26-27(17-7-4-3-5-8-17)21(28-22)20-18(23)9-6-10-19(20)24;/h3-14H,2H2,1H3,(H,25, 26);1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BQOXWTWXGDCHGV-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.028702" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H18Cl3N3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(C=C1)NC2=N[N+](=C(S2)C3=C(C=CC=C3Cl)Cl)C4=CC=CC= C4.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(C=C1)NC2=N[N+](=C(S2)C3=C(C=CC=C3Cl)Cl)C4=CC=CC= C4.[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 { 57, 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 "461.028702" } }, count { heavy-atom 29, 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 2, tautomers -1 } } }