PC-Compounds ::= { { id { id cid 56642950 }, 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 }, element { cl, s, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 30, 7, 9, 6, 8, 9, 5, 9, 28, 29, 7, 10, 11, 12, 13, 14, 19, 15, 20, 16, 21, 17, 22, 15, 23, 24, 18, 25, 18, 26, 27 }, order { single, single, single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 9, rtop 3, rbottom 2, parity opposite, type planar } }, 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 }, conformers { { x { { 24594, 10, -4 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 47988, 10, -4 }, { 52988, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 35259, 10, -4 }, { 37988, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 45044, 10, -4 }, { 2858, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 4815, 10, -3 }, { 31687, 10, -4 }, { 41472, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 49184, 10, -4 }, { 22514, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 54217, 10, -4 }, { 27546, 10, -4 }, { 43398, 10, -4 }, { 59188, 10, -4 }, { 49888, 10, -4 }, { 34594, 10, -4 } }, y { { 0, 10, 0 }, { 33122, 10, -4 }, { 49216, 10, -4 }, { 41169, 10, -4 }, { 32509, 10, -4 }, { 46169, 10, -4 }, { 36169, 10, -4 }, { 58721, 10, -4 }, { 41169, 10, -4 }, { 51169, 10, -4 }, { 31169, 10, -4 }, { 60784, 10, -4 }, { 66164, 10, -4 }, { 46169, 10, -4 }, { 36169, 10, -4 }, { 70289, 10, -4 }, { 7567, 10, -3 }, { 77732, 10, -4 }, { 57369, 10, -4 }, { 24969, 10, -4 }, { 56169, 10, -4 }, { 64886, 10, -4 }, { 49269, 10, -4 }, { 33069, 10, -4 }, { 71567, 10, -4 }, { 80284, 10, -4 }, { 83625, 10, -4 }, { 32509, 10, -4 }, { 27139, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 6, 6, 7, 8, 8, 10, 11, 12, 13, 14, 16, 17 }, aid2 { 7, 9, 6, 9, 7, 10, 11, 12, 13, 14, 15, 16, 17, 15, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 299, 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 3 }, { 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 1 }, { 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 '00000371C07300004400000000000000000000000001600000003060 00000000000058014000001C0418000000080881500031C183020008A00024426000820000610A 1009881C006488082062E09991842008608000C8C8071000000000000000000001000000000000 000200000000000000'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-phenyl-1,3-benzothiazol-2-one hydrazone;hydrochloride" }, { 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-phenyl-1,3-benzothiazol-2-one hydrazone;hydrochloride" }, { 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 "(Z)-(3-phenyl-1,3-benzothiazol-2-ylidene)hydrazine; hydrochloride" }, { 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 "(Z)-(3-phenyl-1,3-benzothiazol-2-ylidene)hydrazine;hydroch loride" }, { 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 "(Z)-(3-phenyl-1,3-benzothiazol-2-ylidene)diazane;hydrochlo ride" }, { 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-phenyl-1,3-benzothiazol-2-one hydrazone;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H11N3S.ClH/c14-15-13-16(10-6-2-1-3-7-10)11-8-4 -5-9-12(11)17-13;/h1-9H,14H2;1H/b15-13-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JLSWXDZZMKKRNZ-ZDCVYKBASA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "277.0440463" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H12ClN3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "277.77" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)N2C3=CC=CC=C3SC2=NN.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)N\2C3=CC=CC=C3S/C2=N\N.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 { 669, 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 "277.0440463" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }