PC-Compounds ::= { { id { id cid 44263518 }, 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, 52, 53, 54 }, element { br, cl, cl, s, o, 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, c, c, c, c, 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, 4, 4, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 33, 34, 34, 34 }, aid2 { 32, 25, 29, 5, 6, 9, 17, 20, 51, 20, 10, 11, 12, 15, 35, 13, 16, 36, 14, 37, 38, 14, 20, 39, 18, 19, 21, 22, 23, 24, 25, 40, 26, 41, 27, 42, 28, 43, 30, 44, 31, 45, 29, 29, 46, 32, 47, 32, 48, 33, 49, 33, 50, 34, 52, 53, 54 }, order { single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 9, top 12, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 16, bottom 13, below 36, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 2, 10, 0 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 54641, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 63301, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 40611, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 } }, y { { -655, 10, -3 }, { -1655, 10, -3 }, { -655, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { 3845, 10, -3 }, { 2345, 10, -3 }, { 845, 10, -3 }, { 1345, 10, -3 }, { 1345, 10, -3 }, { 2345, 10, -3 }, { 2345, 10, -3 }, { 2845, 10, -3 }, { 845, 10, -3 }, { 845, 10, -3 }, { -1155, 10, -3 }, { -155, 10, -3 }, { 1345, 10, -3 }, { 2845, 10, -3 }, { -155, 10, -3 }, { 1345, 10, -3 }, { -1655, 10, -3 }, { -1655, 10, -3 }, { -655, 10, -3 }, { 845, 10, -3 }, { -655, 10, -3 }, { 845, 10, -3 }, { -155, 10, -3 }, { -2655, 10, -3 }, { -2655, 10, -3 }, { -155, 10, -3 }, { -3155, 10, -3 }, { -4155, 10, -3 }, { 1655, 10, -3 }, { 725, 10, -3 }, { 22373, 10, -4 }, { 29276, 10, -4 }, { 3465, 10, -3 }, { -465, 10, -3 }, { 1965, 10, -3 }, { -465, 10, -3 }, { 1965, 10, -3 }, { -1345, 10, -3 }, { -1345, 10, -3 }, { 1155, 10, -3 }, { -1275, 10, -3 }, { 1155, 10, -3 }, { -2965, 10, -3 }, { -2965, 10, -3 }, { 4155, 10, -3 }, { -4155, 10, -3 }, { -4775, 10, -3 }, { -4155, 10, -3 } }, style { annotation { wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 15, 15, 16, 16, 17, 17, 18, 19, 21, 22, 23, 24, 25, 26, 27, 28, 30, 31 }, aid2 { 15, 16, 18, 19, 21, 22, 23, 24, 25, 26, 27, 28, 30, 31, 29, 29, 32, 32, 33, 33 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 863, 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 5 }, { 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 5 }, { 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 '00000371E07A38004610000000000000000000000000000000003060 C1000000000000015000001E0640480001AC2AC1D824320982000202880220D20870C200102005 04088A590806E808243A819311847008668000889B9798C8A08E16000020000000042C00004000 000008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(p-toly lsulfonyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid" }, { 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 "(2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-meth ylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophe nyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-meth ylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-meth ylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-tosyl-3 ,6-dihydro-2H-pyridine-5-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H20BrCl2NO4S/c1-15-2-9-19(10-3-15)34(32,33)29- 23(17-6-12-21(27)22(28)14-17)13-11-20(25(30)31)24(29)16-4-7-18(26)8-5-16/h2-12 ,14,23-24H,13H2,1H3,(H,30,31)/t23-,24-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LNAQJWDVDQVPBT-ZEQRLZLVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 65, 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 "578.96735" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H20BrCl2NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "581.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N2C(CC=C(C2C3=CC=C(C=C3)Br)C(=O)O)C 4=CC(=C(C=C4)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2C3=CC=C(C=C3)B r)C(=O)O)C4=CC(=C(C=C4)Cl)Cl" }, { 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 { 831, 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 "578.96735" } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }