PC-Compounds ::= { { id { id cid 51360330 }, 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 }, element { o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 39, 39, 39 }, aid2 { 18, 26, 19, 38, 39, 14, 15, 16, 11, 17, 19, 19, 21, 50, 9, 20, 29, 10, 20, 10, 12, 13, 40, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 18, 20, 49, 21, 22, 23, 24, 27, 51, 25, 52, 28, 53, 26, 30, 31, 28, 54, 55, 32, 33, 34, 56, 35, 57, 36, 58, 37, 59, 35, 60, 61, 38, 62, 38, 63, 64, 65, 66 }, order { single, single, double, single, single, 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, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 4, top 18, bottom 20, 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 }, conformers { { x { { 42191, 10, -4 }, { 6336, 10, -3 }, { 66941, 10, -4 }, { 56844, 10, -4 }, { 47524, 10, -4 }, { 47524, 10, -4 }, { 73819, 10, -4 }, { 77155, 10, -4 }, { 83762, 10, -4 }, { 85824, 10, -4 }, { 50631, 10, -4 }, { 43952, 10, -4 }, { 60416, 10, -4 }, { 47059, 10, -4 }, { 63522, 10, -4 }, { 5995, 10, -3 }, { 38062, 10, -4 }, { 51129, 10, -4 }, { 5336, 10, -3 }, { 69736, 10, -4 }, { 38062, 10, -4 }, { 29402, 10, -4 }, { 49771, 10, -4 }, { 29402, 10, -4 }, { 39989, 10, -4 }, { 35279, 10, -4 }, { 20741, 10, -4 }, { 20741, 10, -4 }, { 72099, 10, -4 }, { 34704, 10, -4 }, { 25284, 10, -4 }, { 62708, 10, -4 }, { 79771, 10, -4 }, { 2471, 10, -3 }, { 2, 10, 0 }, { 60989, 10, -4 }, { 78051, 10, -4 }, { 6866, 10, -3 }, { 74612, 10, -4 }, { 44564, 10, -4 }, { 38483, 10, -4 }, { 40127, 10, -4 }, { 60621, 10, -4 }, { 66554, 10, -4 }, { 46853, 10, -4 }, { 40921, 10, -4 }, { 68992, 10, -4 }, { 67348, 10, -4 }, { 60824, 10, -4 }, { 4945, 10, -3 }, { 29402, 10, -4 }, { 54246, 10, -4 }, { 29402, 10, -4 }, { 15372, 10, -4 }, { 15372, 10, -4 }, { 37625, 10, -4 }, { 22364, 10, -4 }, { 57952, 10, -4 }, { 85593, 10, -4 }, { 21434, 10, -4 }, { 13803, 10, -4 }, { 55166, 10, -4 }, { 82808, 10, -4 }, { 7859, 10, -3 }, { 79369, 10, -4 }, { 70636, 10, -4 } }, y { { 186, 10, -3 }, { -44568, 10, -4 }, { 52094, 10, -4 }, { -8006, 10, -4 }, { -36521, 10, -4 }, { -52616, 10, -4 }, { 1269, 10, -3 }, { -3142, 10, -4 }, { 11628, 10, -4 }, { 1843, 10, -4 }, { -27016, 10, -4 }, { -19573, 10, -4 }, { -24954, 10, -4 }, { -10068, 10, -4 }, { -15449, 10, -4 }, { 15, 10, -2 }, { -39568, 10, -4 }, { 621, 10, -3 }, { -44568, 10, -4 }, { 3562, 10, -4 }, { -49568, 10, -4 }, { -34568, 10, -4 }, { 16057, 10, -4 }, { -54568, 10, -4 }, { 17826, 10, -4 }, { 9004, 10, -4 }, { -39568, 10, -4 }, { -49568, 10, -4 }, { 22541, 10, -4 }, { 26315, 10, -4 }, { 8673, 10, -4 }, { 25978, 10, -4 }, { 28956, 10, -4 }, { 25984, 10, -4 }, { 17162, 10, -4 }, { 35829, 10, -4 }, { 38807, 10, -4 }, { 42243, 10, -4 }, { 58509, 10, -4 }, { -28295, 10, -4 }, { -16653, 10, -4 }, { -24452, 10, -4 }, { -3115, 10, -3 }, { -25827, 10, -4 }, { -3871, 10, -4 }, { -9194, 10, -4 }, { -18369, 10, -4 }, { -1057, 10, -3 }, { 7638, 10, -4 }, { -58509, 10, -4 }, { -28368, 10, -4 }, { 20349, 10, -4 }, { -60768, 10, -4 }, { -36468, 10, -4 }, { -52668, 10, -4 }, { 31785, 10, -4 }, { 3203, 10, -4 }, { 22001, 10, -4 }, { 26825, 10, -4 }, { 31247, 10, -4 }, { 16957, 10, -4 }, { 37959, 10, -4 }, { 42784, 10, -4 }, { 53753, 10, -4 }, { 62486, 10, -4 }, { 63265, 10, -4 } }, 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, 5, 5, 6, 6, 7, 7, 8, 8, 9, 16, 17, 17, 18, 21, 22, 23, 24, 25, 25, 26, 27, 29, 29, 30, 31, 32, 33, 34, 36, 37 }, aid2 { 18, 26, 17, 19, 19, 21, 9, 20, 10, 20, 10, 18, 21, 22, 23, 24, 27, 25, 28, 26, 30, 31, 28, 32, 33, 34, 35, 36, 37, 35, 38, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 849, 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 7 }, { 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 6 }, { 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 C100000000005801FC00001E00180000000C2CC19B0633D6C7C80440AA02A6727400820C232522 801D8801BE7CC88E663AC4FDBB973928EED613D8E9A7B8D9A39E00400000000800200080000000 100040000000000000'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-(4-methoxyphenyl)tetrazol-5-yl]me thyl]-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-(4-methoxyphenyl)-5-tetrazolyl]met hyl]-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-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)-1,2,3,4-tetra zol-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-(4-methoxyphenyl)tetrazol-5-yl]me thyl]-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/C29H27N7O3/c1-38-22-12-10-21(11-13-22)36-28(31-32 -33-36)27(26-18-19-6-2-5-9-25(19)39-26)34-16-14-20(15-17-34)35-24-8-4-3-7-23(2 4)30-29(35)37/h2-13,18,20,27H,14-17H2,1H3,(H,30,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WQVGBYADNVGPLO-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 { 43, 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 "521.21753775" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H27N7O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "521.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)N2C(=NN=N2)C(C3=CC4=CC=CC=C4O3)N5CCC(CC5)N6 C7=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 "COC1=CC=C(C=C1)N2C(=NN=N2)C(C3=CC4=CC=CC=C4O3)N5CCC(CC5)N6 C7=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 { 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 "521.21753775" } }, 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 } } }