PC-Compounds ::= { { id { id cid 51360344 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37 }, aid2 { 18, 12, 13, 14, 9, 17, 18, 18, 20, 52, 7, 16, 24, 8, 16, 8, 10, 11, 38, 12, 39, 40, 13, 41, 42, 43, 44, 45, 46, 15, 16, 47, 19, 48, 49, 20, 21, 22, 50, 51, 23, 25, 53, 27, 28, 26, 56, 29, 54, 55, 26, 57, 58, 30, 59, 31, 60, 32, 33, 34, 61, 34, 62, 35, 63, 36, 64, 65, 37, 66, 37, 67, 68 }, order { 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, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 15, bottom 16, below 47, 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 { { 63015, 10, -4 }, { 56499, 10, -4 }, { 47179, 10, -4 }, { 47179, 10, -4 }, { 73474, 10, -4 }, { 7681, 10, -3 }, { 83417, 10, -4 }, { 85479, 10, -4 }, { 50286, 10, -4 }, { 43607, 10, -4 }, { 60071, 10, -4 }, { 46714, 10, -4 }, { 63177, 10, -4 }, { 59605, 10, -4 }, { 52927, 10, -4 }, { 6939, 10, -3 }, { 37717, 10, -4 }, { 53015, 10, -4 }, { 43142, 10, -4 }, { 37717, 10, -4 }, { 29056, 10, -4 }, { 36464, 10, -4 }, { 29056, 10, -4 }, { 68489, 10, -4 }, { 20396, 10, -4 }, { 20396, 10, -4 }, { 3957, 10, -3 }, { 26678, 10, -4 }, { 73504, 10, -4 }, { 32892, 10, -4 }, { 2, 10, 0 }, { 68519, 10, -4 }, { 83504, 10, -4 }, { 23107, 10, -4 }, { 73534, 10, -4 }, { 88519, 10, -4 }, { 83534, 10, -4 }, { 54426, 10, -4 }, { 38138, 10, -4 }, { 39782, 10, -4 }, { 60276, 10, -4 }, { 66209, 10, -4 }, { 46508, 10, -4 }, { 40576, 10, -4 }, { 68646, 10, -4 }, { 67003, 10, -4 }, { 53539, 10, -4 }, { 58191, 10, -4 }, { 50614, 10, -4 }, { 37878, 10, -4 }, { 45454, 10, -4 }, { 49105, 10, -4 }, { 29056, 10, -4 }, { 63746, 10, -4 }, { 63732, 10, -4 }, { 29056, 10, -4 }, { 15027, 10, -4 }, { 15027, 10, -4 }, { 45637, 10, -4 }, { 24752, 10, -4 }, { 34818, 10, -4 }, { 13933, 10, -4 }, { 62319, 10, -4 }, { 86594, 10, -4 }, { 18966, 10, -4 }, { 70443, 10, -4 }, { 94719, 10, -4 }, { 86643, 10, -4 } }, y { { -3898, 10, -3 }, { -2417, 10, -4 }, { -30932, 10, -4 }, { -47027, 10, -4 }, { 18279, 10, -4 }, { 2447, 10, -4 }, { 17217, 10, -4 }, { 7432, 10, -4 }, { -21427, 10, -4 }, { -13984, 10, -4 }, { -19365, 10, -4 }, { -4479, 10, -4 }, { -986, 10, -3 }, { 7089, 10, -4 }, { 14532, 10, -4 }, { 9151, 10, -4 }, { -3398, 10, -3 }, { -3898, 10, -3 }, { 12469, 10, -4 }, { -4398, 10, -3 }, { -2898, 10, -3 }, { 19912, 10, -4 }, { -4898, 10, -3 }, { 26948, 10, -4 }, { -3398, 10, -3 }, { -4398, 10, -3 }, { 29418, 10, -4 }, { 1785, 10, -3 }, { 356, 10, -2 }, { 36861, 10, -4 }, { 25293, 10, -4 }, { 44268, 10, -4 }, { 35582, 10, -4 }, { 34798, 10, -4 }, { 5292, 10, -3 }, { 44234, 10, -4 }, { 52903, 10, -4 }, { -26042, 10, -4 }, { -11064, 10, -4 }, { -18863, 10, -4 }, { -25561, 10, -4 }, { -20238, 10, -4 }, { 1718, 10, -4 }, { -3605, 10, -4 }, { -1278, 10, -3 }, { -4981, 10, -4 }, { 581, 10, -3 }, { 17808, 10, -4 }, { 20284, 10, -4 }, { 9193, 10, -4 }, { 6717, 10, -4 }, { -5292, 10, -3 }, { -2278, 10, -3 }, { 30942, 10, -4 }, { 22971, 10, -4 }, { -5518, 10, -3 }, { -3088, 10, -3 }, { -4708, 10, -3 }, { 30696, 10, -4 }, { 11957, 10, -4 }, { 42754, 10, -4 }, { 24015, 10, -4 }, { 44279, 10, -4 }, { 30208, 10, -4 }, { 39413, 10, -4 }, { 58295, 10, -4 }, { 44223, 10, -4 }, { 58267, 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 { 3, 3, 4, 4, 5, 5, 6, 6, 7, 14, 17, 17, 20, 21, 22, 22, 23, 25, 27, 28, 29, 29, 30, 31, 32, 33, 35, 36 }, aid2 { 17, 18, 18, 20, 7, 16, 8, 16, 8, 15, 20, 21, 23, 25, 27, 28, 26, 26, 30, 31, 32, 33, 34, 34, 35, 36, 37, 37 } } } } } }, 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 { 732, 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 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 8 }, { 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 C100000000005801D400001E00180000000C28C11B0431D087C80000AA02266274008200032182 801DC800387488886022C0D991942008689602C8C8271080800E00000000000000200000000000 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-benzyltetrazol-5-yl)-3-phenyl-propyl]-4-piperid yl]-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-[3-phenyl-1-[1-(phenylmethyl)-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-benzyltetrazol-5-yl)-3-phenylpropyl]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-benzyltetrazol-5-yl)-3-phenylpropyl]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-[3-phenyl-1-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]p ropyl]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-(1-benzyltetrazol-5-yl)-3-phenyl-propyl]-4-piperid yl]-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/C29H31N7O/c37-29-30-25-13-7-8-14-26(25)36(29)24-1 7-19-34(20-18-24)27(16-15-22-9-3-1-4-10-22)28-31-32-33-35(28)21-23-11-5-2-6-12 -23/h1-14,24,27H,15-21H2,(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 "SEWNDJCITNTHMW-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 { 45, 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 "493.25900864" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H31N7O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "493.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1N2C3=CC=CC=C3NC2=O)C(CCC4=CC=CC=C4)C5=NN=NN5CC6=C C=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1N2C3=CC=CC=C3NC2=O)C(CCC4=CC=CC=C4)C5=NN=NN5CC6=C C=CC=C6" }, { 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 "493.25900864" } }, count { heavy-atom 37, 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 } } }