PC-Compounds ::= { { id { id cid 51360323 }, 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 }, 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, 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, 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, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 38 }, aid2 { 18, 12, 13, 14, 9, 17, 18, 18, 20, 53, 7, 16, 24, 8, 16, 8, 10, 11, 39, 12, 40, 41, 13, 42, 43, 44, 45, 46, 47, 15, 16, 48, 19, 49, 50, 20, 21, 22, 51, 52, 23, 25, 54, 27, 28, 26, 55, 29, 30, 26, 56, 57, 31, 58, 32, 59, 33, 35, 34, 36, 37, 60, 37, 61, 38, 62, 38, 63, 64, 65, 66, 67, 68, 69, 71, 70 }, 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, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 15, bottom 16, below 48, 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 }, 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 }, { 73491, 10, -4 }, { 20396, 10, -4 }, { 20396, 10, -4 }, { 26678, 10, -4 }, { 3957, 10, -3 }, { 8216, 10, -3 }, { 64839, 10, -4 }, { 2, 10, 0 }, { 32892, 10, -4 }, { 82177, 10, -4 }, { 64857, 10, -4 }, { 90811, 10, -4 }, { 5617, 10, -3 }, { 23107, 10, -4 }, { 73526, 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 }, { 29056, 10, -4 }, { 15027, 10, -4 }, { 15027, 10, -4 }, { 24752, 10, -4 }, { 45637, 10, -4 }, { 13933, 10, -4 }, { 34818, 10, -4 }, { 87552, 10, -4 }, { 59493, 10, -4 }, { 87702, 10, -4 }, { 96175, 10, -4 }, { 93921, 10, -4 }, { 5308, 10, -3 }, { 50796, 10, -4 }, { 59261, 10, -4 }, { 73536, 10, -4 }, { 18966, 10, -4 } }, y { { -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 }, { 16852, 10, -4 }, { 11471, 10, -4 }, { -31659, 10, -4 }, { -36659, 10, -4 }, { 1479, 10, -3 }, { -41659, 10, -4 }, { -26659, 10, -4 }, { 22233, 10, -4 }, { -46659, 10, -4 }, { 306, 10, -2 }, { -31659, 10, -4 }, { -41659, 10, -4 }, { 20171, 10, -4 }, { 31738, 10, -4 }, { 35585, 10, -4 }, { 35615, 10, -4 }, { 27614, 10, -4 }, { 39181, 10, -4 }, { 45585, 10, -4 }, { 45615, 10, -4 }, { 3057, 10, -3 }, { 3063, 10, -3 }, { 37119, 10, -4 }, { 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 }, { 8131, 10, -4 }, { 20128, 10, -4 }, { 22605, 10, -4 }, { 11514, 10, -4 }, { 9037, 10, -4 }, { -506, 10, -2 }, { -20459, 10, -4 }, { -52859, 10, -4 }, { -28559, 10, -4 }, { -44759, 10, -4 }, { 14278, 10, -4 }, { 33017, 10, -4 }, { 26335, 10, -4 }, { 45074, 10, -4 }, { 48675, 10, -4 }, { 48724, 10, -4 }, { 25206, 10, -4 }, { 2746, 10, -3 }, { 35934, 10, -4 }, { 36004, 10, -4 }, { 27539, 10, -4 }, { 25255, 10, -4 }, { 568, 10, -2 }, { 41734, 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, 24, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34 }, aid2 { 17, 18, 18, 20, 7, 16, 8, 16, 8, 15, 20, 21, 23, 25, 27, 28, 26, 29, 30, 26, 31, 32, 33, 34, 37, 37, 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 { 773, 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 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 '00000371F07BA000000000000000000000000000000162C000003C60 C100000000005801D400001E00180000000C28C11B0433D087C80000AA02266274008204232102 801D8800387488886022C0D991942008689602C8C8271080C00E00000200000200200000040000 040040000000000000'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-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenyl-pro pyl]-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-(2,6-dimethylphenyl)-5-tetrazolyl]-3-phenylprop yl]-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-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylprop yl]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-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylprop yl]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-(2,6-dimethylphenyl)-1,2,3,4-tetrazol-5-yl]-3-p henyl-propyl]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-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenyl-pro pyl]-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/C30H33N7O/c1-21-9-8-10-22(2)28(21)37-29(32-33-34- 37)27(16-15-23-11-4-3-5-12-23)35-19-17-24(18-20-35)36-26-14-7-6-13-25(26)31-30 (36)38/h3-14,24,27H,15-20H2,1-2H3,(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 "IBFMGBXBGSKGGE-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 { 52, 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 "507.27465870" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H33N7O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "507.6" }, { 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(CCC3=CC=CC=C3)N4CCC(CC4)N5C6 =CC=CC=C6NC5=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(CCC3=CC=CC=C3)N4CCC(CC4)N5C6 =CC=CC=C6NC5=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 "507.27465870" } }, count { heavy-atom 38, 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 } } }