PC-Compounds ::= { { id { id cid 44601849 }, 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 }, element { br, s, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 29, 9, 11, 30, 48, 30, 17, 29, 45, 8, 23, 29, 47, 10, 31, 32, 13, 14, 12, 15, 16, 23, 20, 33, 21, 34, 18, 35, 19, 36, 22, 26, 19, 37, 38, 25, 25, 39, 24, 40, 41, 27, 30, 42, 28, 43, 28, 44, 46 }, order { single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop -1, lbottom 8, right 23, rtop 12, rbottom 41, parity same, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 106603, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 75252, 10, -4 }, { 31951, 10, -4 }, { 57932, 10, -4 }, { 89282, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 23291, 10, -4 } }, y { { -1845, 10, -3 }, { -345, 10, -3 }, { 1655, 10, -3 }, { -4345, 10, -3 }, { -2845, 10, -3 }, { -345, 10, -3 }, { 1655, 10, -3 }, { 1155, 10, -3 }, { 1155, 10, -3 }, { 155, 10, -3 }, { 2655, 10, -3 }, { 3155, 10, -3 }, { -345, 10, -3 }, { -345, 10, -3 }, { 3155, 10, -3 }, { 4155, 10, -3 }, { -1345, 10, -3 }, { 4155, 10, -3 }, { 4655, 10, -3 }, { -1345, 10, -3 }, { -1345, 10, -3 }, { -1845, 10, -3 }, { 2655, 10, -3 }, { -2845, 10, -3 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { -3345, 10, -3 }, { -2845, 10, -3 }, { 155, 10, -3 }, { -3345, 10, -3 }, { 10473, 10, -4 }, { 17376, 10, -4 }, { -35, 10, -3 }, { -35, 10, -3 }, { 2845, 10, -3 }, { 4465, 10, -3 }, { 4465, 10, -3 }, { 5275, 10, -3 }, { -1655, 10, -3 }, { -1535, 10, -3 }, { 2965, 10, -3 }, { -2465, 10, -3 }, { -1535, 10, -3 }, { -3965, 10, -3 }, { -35, 10, -3 }, { -3155, 10, -3 }, { 1465, 10, -3 }, { -4655, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 17, 18, 20, 21, 22, 24, 26, 27 }, aid2 { 13, 14, 12, 15, 16, 20, 21, 18, 19, 22, 26, 19, 25, 25, 24, 27, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 606, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30004010000000000000000000000000000000003060 C0000000000000015000001E0458080001AC0CE1980631CE82E20600AC0234F348009208002522 0D0C8801266CF88C26B2C4B59B867928F4D81348FBB7BCC8208E0000005000080000000000A000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methyleneamino]c arbamothioylamino]benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[[[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene ]hydrazinyl]-sulfanylidenemethyl]amino]benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylide neamino]carbamothioylamino]benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino ]carbamothioylamino]benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino ]carbamothioylamino]benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[[(E)-[2-(3-bromobenzyl)oxybenzylidene]amino]thiocarbamo ylamino]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H18BrN3O3S/c23-18-8-3-5-15(11-18)14-29-20-10-2 -1-6-17(20)13-24-26-22(30)25-19-9-4-7-16(12-19)21(27)28/h1-13H,14H2,(H,27,28)( H2,25,26,30)/b24-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FKZZCKMJBLONSL-ZMOGYAJESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 48, 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 "483.02523" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H18BrN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "484.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C=NNC(=S)NC2=CC=CC(=C2)C(=O)O)OCC3=CC(=CC=C3 )Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)/C=N/NC(=S)NC2=CC=CC(=C2)C(=O)O)OCC3=CC(=CC= C3)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 115, 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 "483.02523" } }, count { heavy-atom 30, 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 1, tautomers -1 } } }