PC-Compounds ::= { { id { id cid 51360321 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, n, n, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 38, 39 }, aid2 { 17, 25, 19, 13, 14, 15, 10, 16, 19, 19, 20, 50, 8, 18, 26, 9, 18, 9, 11, 12, 40, 13, 41, 42, 14, 43, 44, 45, 46, 47, 48, 17, 18, 49, 20, 22, 21, 24, 23, 51, 27, 52, 25, 29, 28, 53, 32, 30, 31, 28, 54, 55, 33, 56, 35, 37, 36, 38, 34, 57, 34, 58, 59, 39, 60, 39, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 17, bottom 18, below 49, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 44511, 10, -4 }, { 65473, 10, -4 }, { 58957, 10, -4 }, { 49637, 10, -4 }, { 49637, 10, -4 }, { 75932, 10, -4 }, { 79268, 10, -4 }, { 85875, 10, -4 }, { 87937, 10, -4 }, { 52744, 10, -4 }, { 46065, 10, -4 }, { 62528, 10, -4 }, { 49172, 10, -4 }, { 65635, 10, -4 }, { 62063, 10, -4 }, { 40175, 10, -4 }, { 52558, 10, -4 }, { 71848, 10, -4 }, { 55473, 10, -4 }, { 40175, 10, -4 }, { 49511, 10, -4 }, { 31514, 10, -4 }, { 3957, 10, -3 }, { 31514, 10, -4 }, { 36464, 10, -4 }, { 75949, 10, -4 }, { 22854, 10, -4 }, { 22854, 10, -4 }, { 32892, 10, -4 }, { 67297, 10, -4 }, { 84618, 10, -4 }, { 26678, 10, -4 }, { 23107, 10, -4 }, { 2, 10, 0 }, { 67315, 10, -4 }, { 84635, 10, -4 }, { 58628, 10, -4 }, { 93269, 10, -4 }, { 75984, 10, -4 }, { 56884, 10, -4 }, { 40596, 10, -4 }, { 4224, 10, -3 }, { 62734, 10, -4 }, { 68667, 10, -4 }, { 48966, 10, -4 }, { 43034, 10, -4 }, { 71104, 10, -4 }, { 69461, 10, -4 }, { 62398, 10, -4 }, { 51563, 10, -4 }, { 53172, 10, -4 }, { 31514, 10, -4 }, { 31514, 10, -4 }, { 17485, 10, -4 }, { 17485, 10, -4 }, { 34818, 10, -4 }, { 24752, 10, -4 }, { 18966, 10, -4 }, { 13933, 10, -4 }, { 61951, 10, -4 }, { 9001, 10, -3 }, { 55538, 10, -4 }, { 53254, 10, -4 }, { 61719, 10, -4 }, { 9016, 10, -3 }, { 98633, 10, -4 }, { 96379, 10, -4 }, { 75994, 10, -4 } }, y { { 668, 10, -3 }, { -36659, 10, -4 }, { -96, 10, -4 }, { -28612, 10, -4 }, { -44706, 10, -4 }, { 206, 10, -2 }, { 4767, 10, -4 }, { 19537, 10, -4 }, { 9752, 10, -4 }, { -19106, 10, -4 }, { -11664, 10, -4 }, { -17044, 10, -4 }, { -2158, 10, -4 }, { -7539, 10, -4 }, { 9409, 10, -4 }, { -31659, 10, -4 }, { 12516, 10, -4 }, { 11471, 10, -4 }, { -36659, 10, -4 }, { -41659, 10, -4 }, { 21978, 10, -4 }, { -26659, 10, -4 }, { 22021, 10, -4 }, { -46659, 10, -4 }, { 12516, 10, -4 }, { 306, 10, -2 }, { -31659, 10, -4 }, { -41659, 10, -4 }, { 29464, 10, -4 }, { 35615, 10, -4 }, { 35585, 10, -4 }, { 10454, 10, -4 }, { 27402, 10, -4 }, { 17896, 10, -4 }, { 45615, 10, -4 }, { 45585, 10, -4 }, { 3063, 10, -3 }, { 3057, 10, -3 }, { 506, 10, -2 }, { -23721, 10, -4 }, { -8743, 10, -4 }, { -16543, 10, -4 }, { -23241, 10, -4 }, { -17918, 10, -4 }, { 4038, 10, -4 }, { -1285, 10, -4 }, { -10459, 10, -4 }, { -266, 10, -3 }, { 156, 10, -2 }, { -506, 10, -2 }, { 26981, 10, -4 }, { -20459, 10, -4 }, { -52859, 10, -4 }, { -28559, 10, -4 }, { -44759, 10, -4 }, { 35357, 10, -4 }, { 456, 10, -3 }, { 32016, 10, -4 }, { 16618, 10, -4 }, { 48724, 10, -4 }, { 48675, 10, -4 }, { 36004, 10, -4 }, { 27539, 10, -4 }, { 25255, 10, -4 }, { 25206, 10, -4 }, { 2746, 10, -3 }, { 35934, 10, -4 }, { 568, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 8, 15, 16, 16, 17, 20, 21, 22, 23, 23, 24, 25, 26, 26, 27, 29, 30, 31, 32, 33, 35, 36 }, aid2 { 17, 25, 16, 19, 19, 20, 8, 18, 9, 18, 9, 17, 20, 22, 21, 24, 23, 27, 25, 29, 28, 32, 30, 31, 28, 33, 35, 36, 34, 34, 39, 39 } } } } } }, 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 { 858, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 '00000371E07BB000000000000000000000000000000162C480003C60 C100000000005801FC00001E00180000000C2CC19B0433D6C7C80440AA02A6727400820C232522 801D8801BE7CC88E663AC4FDBB973928EED613D8E9A798D9E39E00000200000A00200000040000 140040000000000000'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 "3-[1-[benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl ]methyl]-4-piperidyl]-1H-benzimidazol-2-one" }, { 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 "3-[1-[2-benzofuranyl-[1-(2,6-dimethylphenyl)-5-tetrazolyl] methyl]-4-piperidinyl]-1H-benzimidazol-2-one" }, { 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 "3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5- yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one" }, { 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 "3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5- yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one" }, { 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 "3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)-1,2,3,4-te trazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one" }, { 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 "3-[1-[benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl ]methyl]-4-piperidyl]-1H-benzimidazol-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H29N7O2/c1-19-8-7-9-20(2)27(19)37-29(32-33-34- 37)28(26-18-21-10-3-6-13-25(21)39-26)35-16-14-22(15-17-35)36-24-12-5-4-11-23(2 4)31-30(36)38/h3-13,18,22,28H,14-17H2,1-2H3,(H,31,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NALIWBWPQDZKNG-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "519.23827319" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H29N7O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "519.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)C)N2C(=NN=N2)C(C3=CC4=CC=CC=C4O3)N5CCC(CC5) N6C7=CC=CC=C7NC6=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)C)N2C(=NN=N2)C(C3=CC4=CC=CC=C4O3)N5CCC(CC5) N6C7=CC=CC=C7NC6=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 { 923, 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 "519.23827319" } }, count { heavy-atom 39, 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 } } }