PC-Compounds ::= { { id { id cid 51360310 }, 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, 69, 70, 71, 72, 73 }, element { o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 37, 37, 37, 38, 38, 40, 40, 40, 41, 41, 41, 42, 42 }, aid2 { 22, 25, 37, 29, 40, 36, 41, 39, 42, 16, 17, 18, 13, 19, 22, 22, 23, 53, 11, 21, 30, 12, 21, 12, 14, 15, 43, 16, 44, 45, 17, 46, 47, 48, 49, 50, 51, 20, 21, 52, 23, 24, 25, 26, 27, 28, 54, 29, 32, 55, 31, 56, 31, 57, 33, 34, 35, 58, 33, 59, 60, 36, 61, 38, 62, 39, 63, 64, 65, 39, 66, 67, 68, 69, 42, 70, 71, 72, 73 }, order { double, single, single, single, single, single, single, 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, single, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 6, top 20, bottom 21, below 52, 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, 69, 70, 71, 72, 73 }, conformers { { x { { 45699, 10, -4 }, { 70463, 10, -4 }, { 76643, 10, -4 }, { 134592, 10, -4 }, { 134592, 10, -4 }, { 74064, 10, -4 }, { 4472, 10, -3 }, { 30795, 10, -4 }, { 99672, 10, -4 }, { 83845, 10, -4 }, { 98627, 10, -4 }, { 88845, 10, -4 }, { 54501, 10, -4 }, { 57591, 10, -4 }, { 61192, 10, -4 }, { 67373, 10, -4 }, { 70974, 10, -4 }, { 83845, 10, -4 }, { 37338, 10, -4 }, { 86936, 10, -4 }, { 90537, 10, -4 }, { 40684, 10, -4 }, { 28686, 10, -4 }, { 3732, 10, -3 }, { 80244, 10, -4 }, { 96717, 10, -4 }, { 20017, 10, -4 }, { 28652, 10, -4 }, { 83334, 10, -4 }, { 108332, 10, -4 }, { 2, 10, 0 }, { 99807, 10, -4 }, { 93116, 10, -4 }, { 116993, 10, -4 }, { 108332, 10, -4 }, { 125653, 10, -4 }, { 63772, 10, -4 }, { 116993, 10, -4 }, { 125653, 10, -4 }, { 79733, 10, -4 }, { 143653, 10, -4 }, { 143653, 10, -4 }, { 50352, 10, -4 }, { 57375, 10, -4 }, { 51452, 10, -4 }, { 55934, 10, -4 }, { 63515, 10, -4 }, { 7263, 10, -3 }, { 6505, 10, -3 }, { 7119, 10, -3 }, { 77113, 10, -4 }, { 8193, 10, -3 }, { 26662, 10, -4 }, { 42684, 10, -4 }, { 100866, 10, -4 }, { 14653, 10, -4 }, { 28641, 10, -4 }, { 14625, 10, -4 }, { 105872, 10, -4 }, { 95032, 10, -4 }, { 116993, 10, -4 }, { 102963, 10, -4 }, { 68379, 10, -4 }, { 59623, 10, -4 }, { 59164, 10, -4 }, { 116993, 10, -4 }, { 8563, 10, -3 }, { 81649, 10, -4 }, { 73837, 10, -4 }, { 145744, 10, -4 }, { 149762, 10, -4 }, { 149762, 10, -4 }, { 145744, 10, -4 } }, y { { -34724, 10, -4 }, { 6192, 10, -4 }, { 25213, 10, -4 }, { -20516, 10, -4 }, { 177, 10, -4 }, { -1075, 10, -3 }, { -16987, 10, -4 }, { -25059, 10, -4 }, { -2017, 10, -3 }, { -23534, 10, -4 }, { -30115, 10, -4 }, { -32194, 10, -4 }, { -14908, 10, -4 }, { -5398, 10, -4 }, { -2234, 10, -3 }, { -3319, 10, -4 }, { -2026, 10, -3 }, { -8671, 10, -4 }, { -10329, 10, -4 }, { 84, 10, -3 }, { -16102, 10, -4 }, { -26072, 10, -4 }, { -15344, 10, -4 }, { -329, 10, -4 }, { 8271, 10, -4 }, { 2919, 10, -4 }, { -10359, 10, -4 }, { 4656, 10, -4 }, { 17782, 10, -4 }, { -1517, 10, -3 }, { -359, 10, -4 }, { 12429, 10, -4 }, { 19861, 10, -4 }, { -2017, 10, -3 }, { -517, 10, -3 }, { -1517, 10, -3 }, { 13624, 10, -4 }, { -17, 10, -3 }, { -517, 10, -3 }, { 34724, 10, -4 }, { -15378, 10, -4 }, { -4962, 10, -4 }, { -10301, 10, -4 }, { 799, 10, -4 }, { -4535, 10, -4 }, { -25625, 10, -4 }, { -28088, 10, -4 }, { -33, 10, -4 }, { 243, 10, -3 }, { -26457, 10, -4 }, { -21123, 10, -4 }, { -14567, 10, -4 }, { -29681, 10, -4 }, { 278, 10, -3 }, { -1689, 10, -4 }, { -13469, 10, -4 }, { 10856, 10, -4 }, { 2731, 10, -4 }, { 13718, 10, -4 }, { 25757, 10, -4 }, { -2637, 10, -3 }, { -207, 10, -3 }, { 17772, 10, -4 }, { 18231, 10, -4 }, { 9475, 10, -4 }, { 603, 10, -3 }, { 32808, 10, -4 }, { 4062, 10, -3 }, { 3664, 10, -3 }, { -21215, 10, -4 }, { -14317, 10, -4 }, { -6022, 10, -4 }, { 875, 10, -4 } }, style { annotation { 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 }, aid1 { 7, 7, 8, 8, 9, 9, 10, 10, 11, 18, 19, 19, 20, 20, 23, 24, 25, 26, 27, 28, 29, 30, 30, 32, 34, 35, 36, 38 }, aid2 { 19, 22, 22, 23, 11, 21, 12, 21, 12, 20, 23, 24, 25, 26, 27, 28, 29, 32, 31, 31, 33, 34, 35, 33, 36, 38, 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 { 925, 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 9 }, { 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 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 '00000371E07BB800000000000000000000000000000162C000003C68 C102000000005891D400001E00180000000C2CE19B0633D687C80400AA0226627400820C232122 801D88003EFC888D6622C4F99B96382AEED61BCAE827B0D0B30E00400102000840200080020400 108040000000000000'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-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]- (2,3-dimethoxyphenyl)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-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-tetrazolyl]- (2,3-dimethoxyphenyl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]- (2,3-dimethoxyphenyl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]- (2,3-dimethoxyphenyl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetraz ol-5-yl]-(2,3-dimethoxyphenyl)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-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]- (2,3-dimethoxyphenyl)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/C30H31N7O5/c1-39-25-9-5-6-21(28(25)40-2)27(29-32- 33-34-37(29)20-10-11-24-26(18-20)42-17-16-41-24)35-14-12-19(13-15-35)36-23-8-4 -3-7-22(23)31-30(36)38/h3-11,18-19,27H,12-17H2,1-2H3,(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 "AODFCJCOGPNZDI-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 { 35, 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 "569.23866711" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H31N7O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "569.6" }, { 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=CC(=C1OC)C(C2=NN=NN2C3=CC4=C(C=C3)OCCO4)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 "COC1=CC=CC(=C1OC)C(C2=NN=NN2C3=CC4=C(C=C3)OCCO4)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 { 116, 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 "569.23866711" } }, count { heavy-atom 42, 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 } } }