PC-Compounds ::= { { id { id cid 10400521 }, 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 }, element { f, f, f, o, o, n, 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, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 16, 16, 16, 10, 17, 13, 18, 8, 27, 28, 8, 9, 19, 20, 14, 21, 10, 11, 15, 13, 22, 13, 15, 16, 23, 24, 25, 26, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 7, bottom 14, below 21, 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 }, conformers { { x { { 35981, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4269, 10, -3 }, { 31951, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 4269, 10, -3 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 2405, 10, -3 }, { 3405, 10, -3 }, { 2405, 10, -3 }, { -595, 10, -3 }, { 1405, 10, -3 }, { -3095, 10, -3 }, { -1595, 10, -3 }, { -2095, 10, -3 }, { -595, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { 1405, 10, -3 }, { 905, 10, -3 }, { -1595, 10, -3 }, { 905, 10, -3 }, { 2405, 10, -3 }, { -95, 10, -3 }, { 905, 10, -3 }, { -21776, 10, -4 }, { -14873, 10, -4 }, { -2405, 10, -3 }, { -405, 10, -3 }, { -10581, 10, -4 }, { -1285, 10, -3 }, { -21319, 10, -4 }, { 1215, 10, -3 }, { -3405, 10, -3 }, { -3405, 10, -3 }, { -6319, 10, -4 }, { 215, 10, -3 }, { 4419, 10, -4 }, { 14419, 10, -4 }, { 595, 10, -3 }, { 3681, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 9, 10, 11, 12, 12 }, aid2 { 6, 10, 11, 15, 13, 13, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 26, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07231800000000000000000000000000000000000003000 00000000000000010000001F00100000000C2CC198163206804004008002204200000208002020 000088800608880C262284B11B80302024D01108A807F0D0F10E41000100000800008200020000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]-2-propanamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]-1-methyl-ethy l]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H16F3NO2/c1-7(16)4-8-5-11(18-3)9(12(13,14)15)6 -10(8)17-2/h5-7H,4,16H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WPGOTSORDNBMHP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 28, 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 "263.11331324" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H16F3NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "263.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC1=CC(=C(C=C1OC)C(F)(F)F)OC)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC1=CC(=C(C=C1OC)C(F)(F)F)OC)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 445, 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 "263.11331324" } }, count { heavy-atom 18, 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 } } }