PC-Compounds ::= { { id { id cid 3600217 }, 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 }, element { cl, cl, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 9, 10, 10, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 15, 21, 8, 9, 7, 7, 10, 16, 23, 11, 12, 13, 11, 14, 12, 13, 15, 15, 22, 17, 18, 19, 24, 20, 25, 21, 26, 21, 27 }, order { single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 71962, 10, -4 }, { 2, 10, 0 }, { 9592, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 90084, 10, -4 }, { 90084, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 57932, 10, -4 }, { 54641, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { -225, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 5547, 10, -4 }, { -10547, 10, -4 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { -106, 10, -2 }, { 137, 10, -2 }, { -106, 10, -2 }, { 137, 10, -2 }, { -187, 10, -2 }, { 56, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 9, 10, 10, 11, 12, 13, 14, 16, 16, 17, 18, 19, 20 }, aid2 { 8, 9, 12, 13, 11, 14, 12, 13, 15, 15, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 389, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { 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 "2021.10.14" }, value binary '000003718073B0000600000000000000000000000001600000003060 0000000000005801F400001C0214000000080A81162030C0B2D04000A101246243008200042117 0028982020769A0860E2C1D3D1942408609080C8C807100000000000C00006000030000180000C 000060000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-chloro-N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5- amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-chloro-N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5- amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-chloro-N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadi azol-5-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-chloro-N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5- amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-chloranyl-N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol -5-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(7-chloro-4-nitro-benzofurazan-5-yl)-(4-chlorophenyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H6Cl2N4O3/c13-6-1-3-7(4-2-6)15-9-5-8(14)10-11( 17-21-16-10)12(9)18(19)20/h1-5,15H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IPILICCHFHSNSB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "323.9816955" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H6Cl2N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "325.10" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1NC2=C(C3=NON=C3C(=C2)Cl)[N+](=O)[O-])Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1NC2=C(C3=NON=C3C(=C2)Cl)[N+](=O)[O-])Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 968, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "323.9816955" } }, count { heavy-atom 21, 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 } } }