PC-Compounds ::= { { id { id cid 44143070 }, 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, 51, 52, 53, 54 }, element { o, o, o, n, n, n, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 13, 15, 20, 48, 22, 8, 9, 14, 10, 14, 12, 22, 44, 28, 53, 54, 16, 17, 29, 10, 11, 12, 13, 30, 18, 18, 31, 19, 20, 32, 33, 34, 35, 36, 37, 38, 39, 21, 40, 41, 42, 43, 45, 46, 47, 23, 24, 25, 26, 49, 27, 50, 28, 51, 28, 52 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 19, bottom 20, below 32, parity any, type tetrahedral } }, 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, 51, 52, 53, 54 }, conformers { { x { { 3403, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 69473, 10, -4 }, { 69473, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 72579, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 75309, 10, -4 }, { 3403, 10, -3 }, { 82364, 10, -4 }, { 65901, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 66512, 10, -4 }, { 5135, 10, -3 }, { 81509, 10, -4 }, { 39399, 10, -4 }, { 81086, 10, -4 }, { 88431, 10, -4 }, { 83643, 10, -4 }, { 61286, 10, -4 }, { 6176, 10, -3 }, { 70515, 10, -4 }, { 3732, 10, -3 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 5672, 10, -3 }, { 3649, 10, -3 }, { 4269, 10, -3 }, { 4889, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 3732, 10, -3 }, { 48059, 10, -4 } }, y { { -25, 10, -1 }, { -5, 10, 0 }, { 5, 10, -1 }, { -23047, 10, -4 }, { -6953, 10, -4 }, { 5, 10, -1 }, { 5, 10, 0 }, { -32553, 10, -4 }, { -2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -15, 10, -1 }, { -35, 10, -1 }, { -34615, 10, -4 }, { -39996, 10, -4 }, { -1, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -31274, 10, -4 }, { -312, 10, -2 }, { -15, 10, -1 }, { -319, 10, -2 }, { -40681, 10, -4 }, { -35893, 10, -4 }, { -28548, 10, -4 }, { -35855, 10, -4 }, { -4461, 10, -3 }, { -44136, 10, -4 }, { -69, 10, -2 }, { -41077, 10, -4 }, { -34174, 10, -4 }, { -34174, 10, -4 }, { -41077, 10, -4 }, { 81, 10, -2 }, { -5, 10, 0 }, { -562, 10, -2 }, { -5, 10, 0 }, { -531, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 9, 9, 10, 11, 12, 13, 15, 23, 23, 24, 25, 26, 27 }, aid2 { 9, 14, 10, 14, 10, 11, 12, 13, 18, 18, 19, 24, 25, 26, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 51, 10, 1 } }, { 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 5 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000001600000003060 0000000000005801F400001E00100800000C3CE19E0637D6B7CC1600A8032573740082882D3532 A009D8213E7CD88D7EB2C4FDDB967D28EED41BCBE9A7B8D9039E08400002040000201080000408 000040000000000000'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 "4-amino-N-[6-[1-(hydroxymethyl)propoxy]-1-isopropyl-benzim idazol-4-yl]benzamide" }, { 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 "4-amino-N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-yl-4-benz imidazolyl]benzamide" }, { 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 "4-amino-N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-yl benzimidazol-4-yl]benzamide" }, { 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 "4-amino-N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimi dazol-4-yl]benzamide" }, { 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 "4-azanyl-N-[6-(1-oxidanylbutan-2-yloxy)-1-propan-2-yl-benz imidazol-4-yl]benzamide" }, { 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 "4-amino-N-[1-isopropyl-6-(1-methylolpropoxy)benzimidazol-4 -yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H26N4O3/c1-4-16(11-26)28-17-9-18(20-19(10-17)2 5(12-23-20)13(2)3)24-21(27)14-5-7-15(22)8-6-14/h5-10,12-13,16,26H,4,11,22H2,1- 3H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XYKOOESWACXXHW-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 { 25, 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 "382.20049070" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H26N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CO)OC1=CC(=C2C(=C1)N(C=N2)C(C)C)NC(=O)C3=CC=C(C=C3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CO)OC1=CC(=C2C(=C1)N(C=N2)C(C)C)NC(=O)C3=CC=C(C=C3)N" }, { 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 { 102, 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 "382.20049070" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }