PC-Compounds ::= { { id { id cid 70570016 }, 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 }, element { cl, cl, cl, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 23, 23, 23, 25, 25, 25 }, aid2 { 24, 24, 24, 22, 23, 22, 26, 51, 26, 13, 16, 33, 25, 49, 50, 11, 12, 14, 27, 13, 15, 17, 28, 29, 18, 30, 31, 32, 19, 34, 21, 22, 35, 36, 37, 38, 20, 39, 20, 40, 41, 42, 43, 44, 24, 45, 46, 26, 47, 48 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 14, below 27, parity any, type tetrahedral }, tetrahedral { center 16, above 8, top 21, bottom 22, below 35, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 74651, 10, -4 }, { 60991, 10, -4 }, { 70991, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 24335, 10, -4 }, { 32996, 10, -4 }, { 4001, 10, -3 }, { 50316, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 41656, 10, -4 }, { 32996, 10, -4 }, { 28059, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 2889, 10, -3 }, { 2269, 10, -3 }, { 1649, 10, -3 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 43301, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 5404, 10, -3 }, { 4001, 10, -3 }, { 5404, 10, -3 }, { 54231, 10, -4 }, { 627, 10, -2 }, { 60431, 10, -4 }, { 5521, 10, -3 }, { 51225, 10, -4 }, { 45641, 10, -4 }, { 3767, 10, -3 }, { 55685, 10, -4 }, { 50316, 10, -4 }, { 18966, 10, -4 } }, y { { 762, 10, -2 }, { 7986, 10, -3 }, { 6254, 10, -3 }, { 562, 10, -2 }, { 562, 10, -2 }, { 11486, 10, -3 }, { 9986, 10, -3 }, { 362, 10, -2 }, { 10986, 10, -3 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 112, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 11486, 10, -3 }, { 10986, 10, -3 }, { 293, 10, -2 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 362, 10, -2 }, { 424, 10, -2 }, { 362, 10, -2 }, { 393, 10, -2 }, { 81, 10, -2 }, { 443, 10, -2 }, { 31569, 10, -4 }, { 293, 10, -2 }, { 20831, 10, -4 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 30831, 10, -4 }, { 331, 10, -2 }, { 41569, 10, -4 }, { 72026, 10, -4 }, { 65123, 10, -4 }, { 11961, 10, -3 }, { 11961, 10, -3 }, { 11296, 10, -3 }, { 10366, 10, -3 }, { 11176, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic }, aid1 { 10, 11, 11, 13, 15, 16, 18, 19 }, aid2 { 14, 13, 15, 18, 19, 8, 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 { 376, 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 8 }, { 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 '00000371E07B38000600000000000000000000000000000000003000 00000000000000010000001E02100800000D2AE1988632C882C00600880224D248008200002102 000888818865880A2022C091B1872008609000D8C8071080C00E80000000000200000000000000 040000000000000000'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-sec-butylanilino)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-butan-2-ylanilino)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-butan-2-ylanilino)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-butan-2-ylanilino)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-butan-2-ylphenyl)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-sec-butylanilino)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/C15H20Cl3NO2.C2H5NO2/c1-4-10(2)12-7-5-6-8-13(12)1 9-11(3)14(20)21-9-15(16,17)18;3-1-2(4)5/h5-8,10-11,19H,4,9H2,1-3H3;1,3H2,(H,4, 5)/t10?,11-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WQBSQNAEMIDFDY-GQNCZFCYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.087990" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H25Cl3N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)C1=CC=CC=C1NC(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 "CCC(C)C1=CC=CC=C1N[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 "426.087990" } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }