PC-Compounds ::= { { id { id cid 51360360 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 24, 10, 13, 14, 9, 23, 24, 6, 15, 18, 8, 18, 8, 24, 26, 57, 11, 12, 31, 18, 21, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 16, 17, 41, 19, 42, 43, 20, 44, 45, 22, 46, 47, 22, 48, 49, 25, 50, 51, 52, 53, 26, 27, 54, 55, 56, 28, 29, 58, 30, 59, 30, 60, 61 }, order { double, 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, single, single, single, 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, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 2, top 18, bottom 21, 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, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 62619, 10, -4 }, { 56103, 10, -4 }, { 46783, 10, -4 }, { 73077, 10, -4 }, { 76414, 10, -4 }, { 83021, 10, -4 }, { 46783, 10, -4 }, { 85083, 10, -4 }, { 49889, 10, -4 }, { 59209, 10, -4 }, { 59674, 10, -4 }, { 43211, 10, -4 }, { 62781, 10, -4 }, { 46318, 10, -4 }, { 68092, 10, -4 }, { 73107, 10, -4 }, { 58092, 10, -4 }, { 68994, 10, -4 }, { 68122, 10, -4 }, { 53107, 10, -4 }, { 52531, 10, -4 }, { 58122, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 42746, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 5403, 10, -3 }, { 53142, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 37742, 10, -4 }, { 39385, 10, -4 }, { 6825, 10, -3 }, { 66607, 10, -4 }, { 46112, 10, -4 }, { 40179, 10, -4 }, { 74292, 10, -4 }, { 7785, 10, -3 }, { 77864, 10, -4 }, { 52263, 10, -4 }, { 59158, 10, -4 }, { 73952, 10, -4 }, { 67056, 10, -4 }, { 48365, 10, -4 }, { 48351, 10, -4 }, { 57794, 10, -4 }, { 50218, 10, -4 }, { 5921, 10, -3 }, { 523, 10, -2 }, { 41467, 10, -4 }, { 36679, 10, -4 }, { 44024, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -34662, 10, -4 }, { 19, 10, -2 }, { -26615, 10, -4 }, { 22596, 10, -4 }, { 6764, 10, -4 }, { 21534, 10, -4 }, { -4271, 10, -3 }, { 11749, 10, -4 }, { -1711, 10, -3 }, { 11406, 10, -4 }, { -15048, 10, -4 }, { -9667, 10, -4 }, { -5543, 10, -4 }, { -162, 10, -4 }, { 31265, 10, -4 }, { 39917, 10, -4 }, { 31282, 10, -4 }, { 13468, 10, -4 }, { 48586, 10, -4 }, { 39951, 10, -4 }, { 18849, 10, -4 }, { 48603, 10, -4 }, { -29662, 10, -4 }, { -34662, 10, -4 }, { 16786, 10, -4 }, { -39662, 10, -4 }, { -24662, 10, -4 }, { -44662, 10, -4 }, { -29662, 10, -4 }, { -39662, 10, -4 }, { -21725, 10, -4 }, { 10127, 10, -4 }, { -21244, 10, -4 }, { -15921, 10, -4 }, { -6747, 10, -4 }, { -14546, 10, -4 }, { -8463, 10, -4 }, { -663, 10, -4 }, { 6035, 10, -4 }, { 712, 10, -4 }, { 31254, 10, -4 }, { 35923, 10, -4 }, { 43894, 10, -4 }, { 29172, 10, -4 }, { 25175, 10, -4 }, { 50696, 10, -4 }, { 54693, 10, -4 }, { 43945, 10, -4 }, { 35974, 10, -4 }, { 22125, 10, -4 }, { 24601, 10, -4 }, { 54707, 10, -4 }, { 50734, 10, -4 }, { 22853, 10, -4 }, { 15508, 10, -4 }, { 1072, 10, -3 }, { -48603, 10, -4 }, { -18462, 10, -4 }, { -50862, 10, -4 }, { -26562, 10, -4 }, { -42762, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 7, 7, 10, 23, 23, 26, 27, 28, 29 }, aid2 { 23, 24, 6, 18, 8, 18, 8, 24, 26, 21, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 59, 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 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 '00000371E07BA000000000000000000000000000000162C000003C60 8000000000005801C000001E00180000000828C1130433D087C80000AA00266274008200032182 801DC800387488886022C0D991942008689602C8C8271000000000000000000000200000000000 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 "3-[1-[1-(1-cyclohexyltetrazol-5-yl)propyl]-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-(1-cyclohexyl-5-tetrazolyl)propyl]-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-(1-cyclohexyltetrazol-5-yl)propyl]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-(1-cyclohexyltetrazol-5-yl)propyl]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-(1-cyclohexyl-1,2,3,4-tetrazol-5-yl)propyl]piperid in-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-(1-cyclohexyltetrazol-5-yl)propyl]-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/C22H31N7O/c1-2-19(21-24-25-26-29(21)17-8-4-3-5-9- 17)27-14-12-16(13-15-27)28-20-11-7-6-10-18(20)23-22(28)30/h6-7,10-11,16-17,19H ,2-5,8-9,12-15H2,1H3,(H,23,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DSBITVMEZIJQLK-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 { 32, 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 "409.25900864" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H31N7O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=NN=NN1C2CCCCC2)N3CCC(CC3)N4C5=CC=CC=C5NC4=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=NN=NN1C2CCCCC2)N3CCC(CC3)N4C5=CC=CC=C5NC4=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 { 792, 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 "409.25900864" } }, count { heavy-atom 30, 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 } } }