PC-Compounds ::= { { id { id cid 24952580 }, 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 }, element { cl, cl, cl, s, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 19, 20, 26, 19, 20, 15, 29, 45, 29, 9, 15, 33, 10, 14, 30, 17, 18, 12, 13, 19, 15, 20, 16, 31, 32, 34, 35, 36, 24, 25, 21, 37, 22, 38, 23, 39, 23, 40, 29, 26, 41, 27, 42, 28, 28, 43, 44 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 14, bottom 10, below 30, parity counterclockwise, 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 }, conformers { { x { { 71753, 10, -4 }, { 39595, 10, -4 }, { 91079, 10, -4 }, { 56808, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 55116, 10, -4 }, { 45981, 10, -4 }, { 57195, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 66706, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 61808, 10, -4 }, { 47026, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 74137, 10, -4 }, { 68785, 10, -4 }, { 83648, 10, -4 }, { 78296, 10, -4 }, { 85727, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 50999, 10, -4 }, { 56332, 10, -4 }, { 4269, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 72848, 10, -4 }, { 64178, 10, -4 }, { 79585, 10, -4 }, { 91624, 10, -4 }, { 2, 10, 0 } }, y { { 296, 10, -2 }, { 43918, 10, -4 }, { 20635, 10, -4 }, { 39306, 10, -4 }, { 27282, 10, -4 }, { -37718, 10, -4 }, { -37718, 10, -4 }, { 12282, 10, -4 }, { 7282, 10, -4 }, { -2718, 10, -4 }, { 23214, 10, -4 }, { 27282, 10, -4 }, { 13433, 10, -4 }, { 12282, 10, -4 }, { 22282, 10, -4 }, { 10343, 10, -4 }, { -7718, 10, -4 }, { -7718, 10, -4 }, { 30646, 10, -4 }, { 37227, 10, -4 }, { -17718, 10, -4 }, { -17718, 10, -4 }, { -22718, 10, -4 }, { 17034, 10, -4 }, { 561, 10, -4 }, { 13944, 10, -4 }, { -2529, 10, -4 }, { 4162, 10, -4 }, { -32718, 10, -4 }, { 13482, 10, -4 }, { 13216, 10, -4 }, { 7293, 10, -4 }, { 9182, 10, -4 }, { 17651, 10, -4 }, { 15382, 10, -4 }, { 6912, 10, -4 }, { -4618, 10, -4 }, { -4618, 10, -4 }, { -20818, 10, -4 }, { -20818, 10, -4 }, { 23098, 10, -4 }, { -3587, 10, -4 }, { -8593, 10, -4 }, { 2246, 10, -4 }, { -43918, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 9, 10, 10, 11, 11, 12, 16, 16, 17, 18, 21, 22, 24, 25, 26, 27 }, aid2 { 19, 20, 8, 17, 18, 12, 19, 20, 24, 25, 21, 22, 23, 23, 26, 27, 28, 28 } } } } } }, 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 { 588, 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 4 }, { 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 2 }, { 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 6 }, { 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 '00000371E07A30004600000000000000000000000001200000003060 0000000000000001D000001E06100800000C2AC1D824320982C002088C0221D21800830080240D 10088891080EC8082632A1971184710864D601A89D8798C8F08EC0000020000000008000004000 000000000000000000'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 "4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophe ne-3-carbonyl]amino]ethyl]benzoic acid" }, { 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 "4-[(1S)-1-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]-3-thi ophenyl]-oxomethyl]amino]ethyl]benzoic acid" }, { 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 "4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl] thiophene-3-carbonyl]amino]ethyl]benzoic acid" }, { 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 "4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophe ne-3-carbonyl]amino]ethyl]benzoic acid" }, { 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 "4-[(1S)-1-[[2,5-bis(chloranyl)-4-[(3-chlorophenyl)methyl]t hiophen-3-yl]carbonylamino]ethyl]benzoic acid" }, { 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 "4-[(1S)-1-[[2,5-dichloro-4-(3-chlorobenzyl)thiophene-3-car bonyl]amino]ethyl]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H16Cl3NO3S/c1-11(13-5-7-14(8-6-13)21(27)28)25- 20(26)17-16(18(23)29-19(17)24)10-12-3-2-4-15(22)9-12/h2-9,11H,10H2,1H3,(H,25,2 6)(H,27,28)/t11-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YQUNVWHOTJLOLI-NSHDSACASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 68, 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 "466.991648" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H16Cl3NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "468.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(SC(=C2CC3=CC(=CC=C3)Cl)C l)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(SC(=C2CC3=CC(=CC=C3 )Cl)Cl)Cl" }, { 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 { 946, 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 "466.991648" } }, count { heavy-atom 29, 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 1, tautomers -1 } } }