PC-Compounds ::= { { id { id cid 70569924 }, 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 }, element { cl, cl, cl, cl, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 23, 23, 23 }, aid2 { 16, 22, 22, 22, 15, 21, 15, 24, 42, 24, 11, 12, 26, 23, 40, 41, 14, 15, 25, 13, 16, 17, 18, 27, 28, 29, 19, 20, 30, 31, 32, 33, 20, 34, 35, 22, 36, 37, 24, 38, 39 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 14, bottom 15, below 25, parity clockwise, 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 }, conformers { { x { { 9673, 10, -3 }, { 11405, 10, -3 }, { 10039, 10, -3 }, { 11039, 10, -3 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 79409, 10, -4 }, { 3135, 10, -3 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 70749, 10, -4 }, { 9673, 10, -3 }, { 8807, 10, -3 }, { 8807, 10, -3 }, { 70749, 10, -4 }, { 62089, 10, -4 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 10539, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 8807, 10, -3 }, { 7404, 10, -3 }, { 9363, 10, -3 }, { 102099, 10, -4 }, { 9983, 10, -3 }, { 6538, 10, -3 }, { 65189, 10, -4 }, { 5672, 10, -3 }, { 58989, 10, -4 }, { 93439, 10, -4 }, { 79409, 10, -4 }, { 94609, 10, -4 }, { 90624, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 3672, 10, -3 }, { 3135, 10, -3 }, { 0, 10, 0 } }, y { { 262, 10, -2 }, { 762, 10, -2 }, { 7986, 10, -3 }, { 6254, 10, -3 }, { 562, 10, -2 }, { 562, 10, -2 }, { 45055, 10, -4 }, { 30055, 10, -4 }, { 362, 10, -2 }, { 40055, 10, -4 }, { 412, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 45055, 10, -4 }, { 40055, 10, -4 }, { 35, 10, -1 }, { 393, 10, -2 }, { 30831, 10, -4 }, { 331, 10, -2 }, { 41569, 10, -4 }, { 81, 10, -2 }, { 31569, 10, -4 }, { 293, 10, -2 }, { 20831, 10, -4 }, { 81, 10, -2 }, { 0, 10, 0 }, { 72026, 10, -4 }, { 65123, 10, -4 }, { 49805, 10, -4 }, { 49805, 10, -4 }, { 43155, 10, -4 }, { 33855, 10, -4 }, { 41955, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 12, 13, 16, 17, 19 }, aid2 { 9, 13, 16, 17, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 352, 10, 0 } }, { 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 3 }, { 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 6 }, { 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 '00000371E07338000700000000000000000000000000000000003000 00000000000000010000001E02100800000C2AE198A632C882C00600880224D248008200002105 000888818847880A2022C193B1C72008609000D8C8071080000E00000020000200100000004000 040020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2-chloro-6-methyl-anilino)propanoate" }, { 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 "2-aminoacetic acid;(2S)-2-(2-chloro-6-methylanilino)propanoic acid 2,2,2-trichloroethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2-chloro-6-methylanilino)propanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2-chloro-6-methylanilino)propanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azanylethanoic acid;2,2,2-tris(chloranyl)ethyl (2S)-2-[(2-chloranyl-6-methyl-phenyl)amino]propanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-aminoacetic acid;(2S)-2-(2-chloro-6-methyl-anilino)propionic acid 2,2,2-trichloroethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H13Cl4NO2.C2H5NO2/c1-7-4-3-5-9(13)10(7)17-8(2) 11(18)19-6-12(14,15)16;3-1-2(4)5/h3-5,8,17H,6H2,1-2H3;1,3H2,(H,4,5)/t8-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WZVGKBYBJGIEAL-QRPNPIFTSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.999118" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H18Cl4N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "420.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=CC=C1)Cl)NC(C)C(=O)OCC(Cl)(Cl)Cl.C(C(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=CC=C1)Cl)N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl.C(C(=O)O)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 { 102, 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 "418.002068" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }