PC-Compounds ::= { { id { id cid 948072 }, 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 }, element { cl, cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20 }, aid2 { 16, 18, 12, 31, 7, 8, 23, 8, 10, 24, 8, 11, 9, 21, 22, 12, 13, 11, 14, 15, 16, 18, 25, 17, 26, 19, 27, 20, 19, 28, 20, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, double, 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 }, conformers { { x { { 97619, 10, -4 }, { 97619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 92619, 10, -4 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 2, 10, 0 }, { 97619, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 65719, 10, -4 }, { 48709, 10, -4 }, { 79519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 103819, 10, -4 }, { 80719, 10, -4 } }, y { { -17276, 10, -4 }, { 17365, 10, -4 }, { -17276, 10, -4 }, { 8705, 10, -4 }, { 16752, 10, -4 }, { 657, 10, -4 }, { 45, 10, -4 }, { 8705, 10, -4 }, { 45, 10, -4 }, { 13705, 10, -4 }, { 3705, 10, -4 }, { -8616, 10, -4 }, { 8705, 10, -4 }, { 18705, 10, -4 }, { -1295, 10, -4 }, { -8616, 10, -4 }, { 13705, 10, -4 }, { 8705, 10, -4 }, { 3705, 10, -4 }, { 45, 10, -4 }, { -2076, 10, -4 }, { -6061, 10, -4 }, { 14074, 10, -4 }, { 22645, 10, -4 }, { 14074, 10, -4 }, { 24905, 10, -4 }, { -7495, 10, -4 }, { 16805, 10, -4 }, { 605, 10, -4 }, { 45, 10, -4 }, { -22645, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, aid2 { 8, 10, 8, 11, 12, 13, 11, 14, 15, 16, 18, 17, 19, 20, 19, 20 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 334, 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 3 }, { 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 3 }, { 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 '00000371C07320000600000000000000000000000001600000003060 0000000000005801F400001E02100800000C0EC19E2431D6B6C99200A0032462640082802DA137 E00999A03C7F98886EA2C39B939470086ED01348D82790C0200E00200020008808200040004001 101040000000000000'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 "2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichloro-phenol" }, { 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 "2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol" }, { 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 "2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorop henol" }, { 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 "2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol" }, { 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 "2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-bis(chloranyl)ph enol" }, { 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 "2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichloro-phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H11Cl2N3O/c15-9-5-8(13(20)10(16)6-9)7-17-14-18 -11-3-1-2-4-12(11)19-14/h1-6,20H,7H2,(H2,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PHXOGHJCYJBTPQ-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 "307.0279174" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H11Cl2N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "308.2" }, { 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=C2C(=C1)NC(=N2)NCC3=C(C(=CC(=C3)Cl)Cl)O" }, { 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=C2C(=C1)NC(=N2)NCC3=C(C(=CC(=C3)Cl)Cl)O" }, { 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 { 609, 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 "307.0279174" } }, count { heavy-atom 20, 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 } } }