PC-Compounds ::= { { id { id cid 44143049 }, 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, 49, 50 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 14, 18, 21, 25, 6, 7, 10, 8, 10, 9, 16, 36, 12, 13, 26, 8, 11, 9, 15, 28, 14, 27, 29, 30, 31, 32, 33, 34, 15, 35, 17, 37, 38, 19, 20, 21, 39, 40, 22, 41, 23, 42, 43, 44, 24, 45, 24, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, 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, 48, 49, 50 }, conformers { { x { { 54641, 10, -4 }, { 2866, 10, -3 }, { 90084, 10, -4 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 93191, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 9592, 10, -3 }, { 71962, 10, -4 }, { 102976, 10, -4 }, { 86512, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 97331, 10, -4 }, { 71962, 10, -4 }, { 10212, 10, -3 }, { 101697, 10, -4 }, { 109042, 10, -4 }, { 104254, 10, -4 }, { 81898, 10, -4 }, { 82372, 10, -4 }, { 91127, 10, -4 }, { 57932, 10, -4 }, { 77331, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -25002, 10, -4 }, { -20002, 10, -4 }, { -2305, 10, -3 }, { -6955, 10, -4 }, { 4998, 10, -4 }, { -32555, 10, -4 }, { -20002, 10, -4 }, { -10002, 10, -4 }, { -5002, 10, -4 }, { -15002, 10, -4 }, { -25002, 10, -4 }, { -34617, 10, -4 }, { -39998, 10, -4 }, { -20002, 10, -4 }, { -10002, 10, -4 }, { 9998, 10, -4 }, { 19998, 10, -4 }, { -20002, 10, -4 }, { 24998, 10, -4 }, { 24998, 10, -4 }, { -25002, 10, -4 }, { 34998, 10, -4 }, { 34998, 10, -4 }, { 39998, 10, -4 }, { -25002, 10, -4 }, { -2794, 10, -3 }, { -31202, 10, -4 }, { -15002, 10, -4 }, { -40684, 10, -4 }, { -35896, 10, -4 }, { -2855, 10, -3 }, { -35857, 10, -4 }, { -44612, 10, -4 }, { -44138, 10, -4 }, { -6902, 10, -4 }, { 8098, 10, -4 }, { 11074, 10, -4 }, { 4172, 10, -4 }, { -15253, 10, -4 }, { -15253, 10, -4 }, { 21898, 10, -4 }, { 21898, 10, -4 }, { -29752, 10, -4 }, { -29752, 10, -4 }, { 38098, 10, -4 }, { 38098, 10, -4 }, { 46198, 10, -4 }, { -19633, 10, -4 }, { -28102, 10, -4 }, { -30372, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 7, 7, 8, 9, 11, 14, 17, 17, 19, 20, 22, 23 }, aid2 { 7, 10, 8, 10, 8, 11, 9, 15, 14, 15, 19, 20, 22, 23, 24, 24 } } } } } }, 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 { 387, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 8 }, { 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 '00000371E07B30000000000000000000000000000001600000003060 0000000000005801F400001E00100000000C2CE19E0637D6B7CC1400A0032463640082882D3132 A009D8A03E7C988D6EA2C4F9DB963C28EED01BCAE827B0D0030E00400002040000200080000408 000040000000000000'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 "N-benzyl-1-isopropyl-6-(2-methoxyethoxy)benzimidazol-4-ami ne" }, { 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 "6-(2-methoxyethoxy)-N-(phenylmethyl)-1-propan-2-yl-4-benzi midazolamine" }, { 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 "N-benzyl-6-(2-methoxyethoxy)-1-propan-2-ylbenzimida zol-4-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 "N-benzyl-6-(2-methoxyethoxy)-1-propan-2-ylbenzimidazol-4-a mine" }, { 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 "6-(2-methoxyethoxy)-N-(phenylmethyl)-1-propan-2-yl-benzimi dazol-4-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 "benzyl-[1-isopropyl-6-(2-methoxyethoxy)benzimidazol-4-yl]a mine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H25N3O2/c1-15(2)23-14-22-20-18(21-13-16-7-5-4- 6-8-16)11-17(12-19(20)23)25-10-9-24-3/h4-8,11-12,14-15,21H,9-10,13H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CAHQCGHJSJEXHP-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 { 34, 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 "339.19467705" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H25N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1C=NC2=C(C=C(C=C21)OCCOC)NCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1C=NC2=C(C=C(C=C21)OCCOC)NCC3=CC=CC=C3" }, { 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 { 483, 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 "339.19467705" } }, count { heavy-atom 25, 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 } } }