PC-Compounds ::= { { id { id cid 45702657 }, 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 }, element { f, f, f, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 30, 30, 30, 16, 24, 19, 24, 15, 13, 15, 34, 9, 10, 12, 22, 11, 22, 15, 18, 31, 14, 32, 33, 17, 20, 17, 19, 38, 35, 36, 37, 21, 21, 39, 40, 23, 25, 27, 41, 42, 26, 43, 28, 30, 29, 44, 29, 45, 46 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 8, top 15, bottom 18, below 31, 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 }, conformers { { x { { 3618, 10, -3 }, { 22212, 10, -4 }, { 2, 10, 0 }, { 145647, 10, -4 }, { 145647, 10, -4 }, { 92884, 10, -4 }, { 101544, 10, -4 }, { 75563, 10, -4 }, { 66428, 10, -4 }, { 74518, 10, -4 }, { 64736, 10, -4 }, { 84223, 10, -4 }, { 110204, 10, -4 }, { 118864, 10, -4 }, { 92884, 10, -4 }, { 136185, 10, -4 }, { 127525, 10, -4 }, { 84223, 10, -4 }, { 136185, 10, -4 }, { 118864, 10, -4 }, { 127525, 10, -4 }, { 59736, 10, -4 }, { 49791, 10, -4 }, { 151483, 10, -4 }, { 43913, 10, -4 }, { 33968, 10, -4 }, { 45724, 10, -4 }, { 29901, 10, -4 }, { 35778, 10, -4 }, { 2809, 10, -3 }, { 78854, 10, -4 }, { 114189, 10, -4 }, { 106219, 10, -4 }, { 101544, 10, -4 }, { 78023, 10, -4 }, { 84223, 10, -4 }, { 90423, 10, -4 }, { 127525, 10, -4 }, { 113495, 10, -4 }, { 127525, 10, -4 }, { 156092, 10, -4 }, { 156092, 10, -4 }, { 46435, 10, -4 }, { 49368, 10, -4 }, { 23735, 10, -4 }, { 33257, 10, -4 } }, y { { 2056, 10, -3 }, { 22772, 10, -4 }, { 8804, 10, -4 }, { -4725, 10, -4 }, { -20819, 10, -4 }, { 7228, 10, -4 }, { -7772, 10, -4 }, { -2772, 10, -4 }, { -6839, 10, -4 }, { 7173, 10, -4 }, { 9252, 10, -4 }, { -7772, 10, -4 }, { -2772, 10, -4 }, { -7772, 10, -4 }, { -2772, 10, -4 }, { -7772, 10, -4 }, { -2772, 10, -4 }, { -17772, 10, -4 }, { -17772, 10, -4 }, { -17772, 10, -4 }, { -22772, 10, -4 }, { 592, 10, -4 }, { -453, 10, -4 }, { -12772, 10, -4 }, { 7637, 10, -4 }, { 6592, 10, -4 }, { -9589, 10, -4 }, { -2544, 10, -4 }, { -10634, 10, -4 }, { 14682, 10, -4 }, { -10872, 10, -4 }, { 1977, 10, -4 }, { 1977, 10, -4 }, { -13972, 10, -4 }, { -17772, 10, -4 }, { -23972, 10, -4 }, { -17772, 10, -4 }, { 3428, 10, -4 }, { -20872, 10, -4 }, { -28972, 10, -4 }, { -16919, 10, -4 }, { -8625, 10, -4 }, { 13301, 10, -4 }, { -14605, 10, -4 }, { -3192, 10, -4 }, { -16298, 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, 14, 14, 16, 16, 19, 20, 23, 23, 25, 26, 27, 28 }, aid2 { 9, 10, 22, 11, 22, 18, 17, 20, 17, 19, 21, 21, 25, 27, 26, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.05.05" }, 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 { 611, 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 9 }, { 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 '00000371E07BB1800000000000000000000000000001624000003060 0000000000004801D000001F00180000000C2CC19B17331E86C00400AA022372300092080220A0 001C88A1AE8C981D66A284B11BB4302A64DE118EA807B0D0520E20000300000040004000060000 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 "N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)ph enyl]tetrazol-2-yl]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 "N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)ph enyl]-2-tetrazolyl]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 "N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluorome thyl)phenyl]tetrazol-2-yl]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 "N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)ph enyl]tetrazol-2-yl]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 "N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)ph enyl]-1,2,3,4-tetrazol-2-yl]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-piperonyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl] 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/C19H16F3N5O3/c1-11(18(28)23-9-12-5-6-15-16(7-12)3 0-10-29-15)27-25-17(24-26-27)13-3-2-4-14(8-13)19(20,21)22/h2-8,11H,9-10H2,1H3, (H,23,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MLQRYDRAWACAPD-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 { 38, 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 "419.12052388" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16F3N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.4" }, { 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(=O)NCC1=CC2=C(C=C1)OCO2)N3N=C(N=N3)C4=CC(=CC=C4)C(F)( F)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(=O)NCC1=CC2=C(C=C1)OCO2)N3N=C(N=N3)C4=CC(=CC=C4)C(F)( F)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 { 912, 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 "419.12052388" } }, 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 } } }