PC-Compounds ::= { { id { id cid 3179836 }, 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, o, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 35, 36, 36, 36 }, aid2 { 16, 20, 25, 28, 26, 28, 11, 16, 46, 17, 19, 20, 8, 9, 22, 29, 10, 29, 12, 13, 37, 14, 38, 39, 15, 40, 41, 15, 42, 43, 44, 45, 17, 18, 47, 48, 49, 50, 21, 51, 52, 22, 23, 24, 53, 54, 25, 55, 27, 56, 26, 27, 57, 58, 59, 30, 31, 32, 34, 60, 35, 61, 34, 35, 36, 62, 63, 64, 65, 66 }, order { double, 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, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 6, top 16, bottom 18, 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 }, conformers { { x { { 53147, 10, -4 }, { 79128, 10, -4 }, { 114571, 10, -4 }, { 114571, 10, -4 }, { 44487, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 53717, 10, -4 }, { 69898, 10, -4 }, { 66808, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 34782, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 87788, 10, -4 }, { 61808, 10, -4 }, { 96448, 10, -4 }, { 87788, 10, -4 }, { 105109, 10, -4 }, { 105109, 10, -4 }, { 96448, 10, -4 }, { 120407, 10, -4 }, { 56808, 10, -4 }, { 5093, 10, -3 }, { 54997, 10, -4 }, { 40984, 10, -4 }, { 39174, 10, -4 }, { 49119, 10, -4 }, { 35107, 10, -4 }, { 33296, 10, -4 }, { 41026, 10, -4 }, { 29791, 10, -4 }, { 21675, 10, -4 }, { 3543, 10, -3 }, { 40982, 10, -4 }, { 15851, 10, -4 }, { 14984, 10, -4 }, { 19336, 10, -4 }, { 26916, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 68008, 10, -4 }, { 61808, 10, -4 }, { 55608, 10, -4 }, { 83113, 10, -4 }, { 75143, 10, -4 }, { 59687, 10, -4 }, { 55702, 10, -4 }, { 96448, 10, -4 }, { 82419, 10, -4 }, { 96448, 10, -4 }, { 125016, 10, -4 }, { 125016, 10, -4 }, { 61163, 10, -4 }, { 38463, 10, -4 }, { 51641, 10, -4 }, { 28941, 10, -4 }, { 2828, 10, -3 }, { 29652, 10, -4 }, { 38312, 10, -4 } }, y { { 18874, 10, -4 }, { 13874, 10, -4 }, { 31922, 10, -4 }, { 15827, 10, -4 }, { 33874, 10, -4 }, { 28874, 10, -4 }, { 3875, 10, -4 }, { -2003, 10, -4 }, { -2003, 10, -4 }, { -11514, 10, -4 }, { 28874, 10, -4 }, { 32942, 10, -4 }, { 18929, 10, -4 }, { 2551, 10, -3 }, { 1685, 10, -3 }, { 28874, 10, -4 }, { 33874, 10, -4 }, { 43874, 10, -4 }, { 33874, 10, -4 }, { 18874, 10, -4 }, { 28874, 10, -4 }, { 13874, 10, -4 }, { 33874, 10, -4 }, { 18874, 10, -4 }, { 28874, 10, -4 }, { 18874, 10, -4 }, { 13874, 10, -4 }, { 23874, 10, -4 }, { -11514, 10, -4 }, { -19604, 10, -4 }, { -28739, 10, -4 }, { -18559, 10, -4 }, { -35784, 10, -4 }, { -3683, 10, -3 }, { -26649, 10, -4 }, { -43874, 10, -4 }, { 25498, 10, -4 }, { 38311, 10, -4 }, { 36586, 10, -4 }, { 12763, 10, -4 }, { 18929, 10, -4 }, { 30118, 10, -4 }, { 21866, 10, -4 }, { 14328, 10, -4 }, { 10954, 10, -4 }, { 40075, 10, -4 }, { 27675, 10, -4 }, { 43874, 10, -4 }, { 50075, 10, -4 }, { 43874, 10, -4 }, { 38624, 10, -4 }, { 38624, 10, -4 }, { 19701, 10, -4 }, { 12798, 10, -4 }, { 40075, 10, -4 }, { 15774, 10, -4 }, { 7675, 10, -4 }, { 19727, 10, -4 }, { 28022, 10, -4 }, { -29388, 10, -4 }, { -12895, 10, -4 }, { -42494, 10, -4 }, { -26001, 10, -4 }, { -4023, 10, -3 }, { -4889, 10, -3 }, { -47519, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 10, 17, 21, 21, 23, 24, 25, 26, 30, 30, 31, 32, 33, 33 }, aid2 { 8, 9, 29, 10, 29, 18, 23, 24, 25, 27, 26, 27, 31, 32, 34, 35, 34, 35 } } } } } }, 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 { 757, 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 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 '00000371E07BB8000000000000000000000000000001E24400003060 0000000000004801D000001E00180000000C2CC19B07331E87C00400AA022372300092080220A0 001C88A1AE8C981D66A284B13BB4302A64DE118EA807B0D0120E6000010000004000C000020000 008000000000000000'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 "2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(p-tolyl)tetrazol-2-yl ]acetyl]amino]-N-cyclopentyl-propanamide" }, { 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 "2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)-2-tet razolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide" }, { 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 "2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetraz ol-2-yl]acetyl]amino]-N-cyclopentylpropanamide" }, { 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 "2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetraz ol-2-yl]acetyl]amino]-N-cyclopentylpropanamide" }, { 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 "2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)-1,2,3 ,4-tetrazol-2-yl]ethanoyl]amino]-N-cyclopentyl-propanamide" }, { 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 "N-cyclopentyl-2-[piperonyl-[2-[5-(p-tolyl)tetrazol-2-yl]ac etyl]amino]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H30N6O4/c1-17-7-10-20(11-8-17)25-28-30-32(29-2 5)15-24(33)31(18(2)26(34)27-21-5-3-4-6-21)14-19-9-12-22-23(13-19)36-16-35-22/h 7-13,18,21H,3-6,14-16H2,1-2H3,(H,27,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JQQGIAGRDVHAIY-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 { 41, 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 "490.23285346" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H30N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "490.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)C(C)C (=O)NC5CCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)C(C)C (=O)NC5CCCC5" }, { 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 { 112, 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 "490.23285346" } }, count { heavy-atom 36, 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 } } }