PC-Compounds ::= { { id { id cid 53362033 }, 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 { br, s, na, na, o, o, o, n, n, n, 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 }, charge { { aid 3, value 1 }, { aid 4, value 1 }, { aid 10, value -1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 5, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 28, 6, 7, 10, 21, 10, 10, 29, 32, 9, 11, 15, 13, 48, 12, 14, 33, 13, 34, 35, 16, 17, 18, 19, 20, 22, 23, 26, 36, 27, 37, 24, 38, 25, 39, 24, 25, 29, 40, 30, 43, 41, 42, 28, 44, 28, 45, 31, 31, 46, 47, 49, 50, 51 }, order { single, double, double, single, single, ionic, ionic, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 14, below 33, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 2, 10, 0 }, { 66132, 10, -4 }, { 66132, 10, -4 }, { 76132, 10, -4 }, { 74753, 10, -4 }, { 76132, 10, -4 }, { 56132, 10, -4 }, { 66132, 10, -4 }, { 74223, 10, -4 }, { 66132, 10, -4 }, { 58042, 10, -4 }, { 61132, 10, -4 }, { 71132, 10, -4 }, { 48532, 10, -4 }, { 66132, 10, -4 }, { 7701, 10, -3 }, { 411, 10, -2 }, { 46453, 10, -4 }, { 57472, 10, -4 }, { 74793, 10, -4 }, { 66132, 10, -4 }, { 72943, 10, -4 }, { 86956, 10, -4 }, { 57472, 10, -4 }, { 74793, 10, -4 }, { 3159, 10, -3 }, { 36942, 10, -4 }, { 29511, 10, -4 }, { 78821, 10, -4 }, { 92833, 10, -4 }, { 88766, 10, -4 }, { 80631, 10, -4 }, { 53658, 10, -4 }, { 55068, 10, -4 }, { 6178, 10, -3 }, { 42389, 10, -4 }, { 5106, 10, -3 }, { 52103, 10, -4 }, { 80162, 10, -4 }, { 66777, 10, -4 }, { 52103, 10, -4 }, { 80162, 10, -4 }, { 89477, 10, -4 }, { 26982, 10, -4 }, { 35653, 10, -4 }, { 98999, 10, -4 }, { 9241, 10, -3 }, { 59932, 10, -4 }, { 75615, 10, -4 }, { 84276, 10, -4 }, { 85647, 10, -4 } }, y { { 5448, 10, -4 }, { 38965, 10, -4 }, { 58965, 10, -4 }, { 48965, 10, -4 }, { -50875, 10, -4 }, { 38965, 10, -4 }, { 38965, 10, -4 }, { -1035, 10, -4 }, { -6913, 10, -4 }, { 48965, 10, -4 }, { -6913, 10, -4 }, { -16424, 10, -4 }, { -16424, 10, -4 }, { -3823, 10, -4 }, { 8965, 10, -4 }, { -24514, 10, -4 }, { -10514, 10, -4 }, { 5959, 10, -4 }, { 13965, 10, -4 }, { 13965, 10, -4 }, { 28965, 10, -4 }, { -33649, 10, -4 }, { -23468, 10, -4 }, { 23965, 10, -4 }, { 23965, 10, -4 }, { -7424, 10, -4 }, { 9049, 10, -4 }, { 2358, 10, -4 }, { -41739, 10, -4 }, { -31559, 10, -4 }, { -40694, 10, -4 }, { -58965, 10, -4 }, { -11297, 10, -4 }, { -17713, 10, -4 }, { -2259, 10, -3 }, { -16579, 10, -4 }, { 10107, 10, -4 }, { 10865, 10, -4 }, { 10865, 10, -4 }, { -34297, 10, -4 }, { 27065, 10, -4 }, { 27065, 10, -4 }, { -17804, 10, -4 }, { -11572, 10, -4 }, { 15113, 10, -4 }, { -3091, 10, -3 }, { -4571, 10, -3 }, { 48965, 10, -4 }, { -62609, 10, -4 }, { -63981, 10, -4 }, { -55321, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 22, 23, 26, 27, 29, 30 }, aid2 { 14, 17, 18, 19, 20, 22, 23, 26, 27, 24, 25, 24, 25, 29, 30, 28, 28, 31, 31 } } } } } }, charge 1, 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 { 72, 10, 1 } }, { 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 6 }, { 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 1 }, { 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 5 }, { 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 '00000371E07B30304010000000000000000000000001000000003060 C0000000000000015000001E0458400001AC2CC1D80632C782000402A00324624070D20C102122 041888183E6CB80C26A2C4B19B84302864C811C8EA1790C0F00E02040100000000000408020000 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 "disodium;[4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dih ydropyrazol-2-yl]phenyl]sulfonylazanide" }, { 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 "disodium;[4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dih ydropyrazol-2-yl]phenyl]sulfonylazanide" }, { 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 "disodium;[4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dih ydropyrazol-2-yl]phenyl]sulfonylazanide" }, { 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 "disodium;[4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dih ydropyrazol-2-yl]phenyl]sulfonylazanide" }, { 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 "disodium;[4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dih ydropyrazol-2-yl]phenyl]sulfonylazanide" }, { 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 "disodium;[4-[5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-pyraz olin-1-yl]phenyl]sulfonylazanide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H19BrN3O3S.2Na/c1-29-19-4-2-3-16(13-19)21-14-2 2(15-5-7-17(23)8-6-15)26(25-21)18-9-11-20(12-10-18)30(24,27)28;;/h2-13,22H,14H 2,1H3,(H-,24,27,28);;/q-1;2*+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JDOHEFHZWOZSTB-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "530.01259" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H19BrN3Na2O3S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "531.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)S(= O)(=O)[NH-].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)S(= O)(=O)[NH-].[Na+].[Na+]" }, { 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 { 684, 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 "530.01259" } }, count { heavy-atom 32, 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 3, tautomers -1 } } }