PC-Compounds ::= { { id { id cid 3179382 }, 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 }, element { f, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 17, 26, 29, 27, 29, 20, 12, 15, 20, 16, 17, 45, 9, 10, 23, 30, 11, 30, 17, 18, 37, 14, 16, 38, 39, 21, 22, 40, 19, 41, 42, 43, 44, 46, 47, 48, 24, 25, 23, 49, 50, 51, 52, 53, 54, 55, 56, 26, 57, 28, 58, 27, 28, 59, 60, 61, 31, 32, 33, 34, 62, 35, 63, 36, 64, 36, 65 }, order { single, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 17, bottom 18, below 37, 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 }, conformers { { x { { 4345, 10, -3 }, { 63301, 10, -4 }, { 124725, 10, -4 }, { 124725, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63871, 10, -4 }, { 80052, 10, -4 }, { 76962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 130561, 10, -4 }, { 66962, 10, -4 }, { 61084, 10, -4 }, { 65151, 10, -4 }, { 51138, 10, -4 }, { 59273, 10, -4 }, { 45261, 10, -4 }, { 49328, 10, -4 }, { 77331, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 2866, 10, -3 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 54641, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 13517, 10, -3 }, { 13517, 10, -3 }, { 71317, 10, -4 }, { 48617, 10, -4 }, { 61795, 10, -4 }, { 39095, 10, -4 } }, y { { -43874, 10, -4 }, { 18874, 10, -4 }, { 31922, 10, -4 }, { 15827, 10, -4 }, { 13874, 10, -4 }, { 28874, 10, -4 }, { 33874, 10, -4 }, { 3875, 10, -4 }, { -2003, 10, -4 }, { -2003, 10, -4 }, { -11514, 10, -4 }, { 33874, 10, -4 }, { 33874, 10, -4 }, { 28874, 10, -4 }, { 33874, 10, -4 }, { 28874, 10, -4 }, { 28874, 10, -4 }, { 43874, 10, -4 }, { 28874, 10, -4 }, { 18874, 10, -4 }, { 33874, 10, -4 }, { 18874, 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 }, { -3683, 10, -3 }, { -26649, 10, -4 }, { -35784, 10, -4 }, { 36974, 10, -4 }, { 38624, 10, -4 }, { 38624, 10, -4 }, { 35074, 10, -4 }, { 38624, 10, -4 }, { 38624, 10, -4 }, { 24125, 10, -4 }, { 24125, 10, -4 }, { 40075, 10, -4 }, { 43874, 10, -4 }, { 50075, 10, -4 }, { 43874, 10, -4 }, { 39244, 10, -4 }, { 36974, 10, -4 }, { 28505, 10, -4 }, { 18874, 10, -4 }, { 12674, 10, -4 }, { 18874, 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 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 11, 12, 19, 19, 24, 25, 26, 27, 31, 31, 32, 33, 34, 35 }, aid2 { 9, 10, 30, 11, 30, 18, 24, 25, 26, 28, 27, 28, 32, 33, 34, 35, 36, 36 } } } } } }, 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 { 737, 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 8 }, { 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 10 }, { 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 '00000371E07BB9000000000000000000000000000001624000003060 0000000000004801D000001F00180000000D2CC19B0F331E87C00400AA022372300092080220A0 001C88A1AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000 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-(4-fluorophenyl)tetraz ol-2-yl]acetyl]amino]-N-isopentyl-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-fluorophenyl)-2-tet razolyl]-1-oxoethyl]amino]-N-(3-methylbutyl)propanamide" }, { 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-fluorophenyl)tetraz ol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide" }, { 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-fluorophenyl)tetraz ol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide" }, { 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-fluorophenyl)-1,2,3 ,4-tetrazol-2-yl]ethanoyl]amino]-N-(3-methylbutyl)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 "2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-piperonyl-a mino]-N-isoamyl-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/C25H29FN6O4/c1-16(2)10-11-27-25(34)17(3)31(13-18- 4-9-21-22(12-18)36-15-35-21)23(33)14-32-29-24(28-30-32)19-5-7-20(26)8-6-19/h4- 9,12,16-17H,10-11,13-15H2,1-3H3,(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 "KHZFEVVNPWAYMO-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 { 43, 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 "496.22343159" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H29FN6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CCNC(=O)C(C)N(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4 =CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CCNC(=O)C(C)N(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4 =CC=C(C=C4)F" }, { 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 "496.22343159" } }, 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 } } }