PC-Compounds ::= { { id { id cid 36649951 }, 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 }, element { cl, s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 18, 3, 4, 7, 14, 24, 28, 10, 11, 12, 13, 15, 19, 24, 44, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 17, 18, 22, 23, 17, 19, 20, 38, 21, 21, 24, 39, 40, 41, 25, 42, 26, 43, 27, 45, 27, 46, 28, 29, 47, 48, 49 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 89282, 10, -4 }, { 89282, 10, -4 }, { 94282, 10, -4 }, { 84282, 10, -4 }, { 140561, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 124725, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 124725, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 130561, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 106603, 10, -4 }, { 130099, 10, -4 }, { 122215, 10, -4 }, { 106603, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 126651, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -3053, 10, -3 }, { -1053, 10, -3 }, { -1869, 10, -4 }, { -1919, 10, -3 }, { -2053, 10, -3 }, { 1947, 10, -3 }, { -553, 10, -3 }, { 447, 10, -3 }, { -28577, 10, -4 }, { 447, 10, -3 }, { -1053, 10, -3 }, { 947, 10, -3 }, { -553, 10, -3 }, { -1553, 10, -3 }, { 947, 10, -3 }, { -1553, 10, -3 }, { -1053, 10, -3 }, { -2553, 10, -3 }, { -2553, 10, -3 }, { -12482, 10, -4 }, { -3053, 10, -3 }, { 1947, 10, -3 }, { 447, 10, -3 }, { -2053, 10, -3 }, { 2447, 10, -3 }, { 947, 10, -3 }, { 1947, 10, -3 }, { 2447, 10, -3 }, { 3447, 10, -3 }, { 3394, 10, -4 }, { 10296, 10, -4 }, { -15279, 10, -4 }, { -15279, 10, -4 }, { 1422, 10, -3 }, { 1422, 10, -3 }, { -4453, 10, -4 }, { -11356, 10, -4 }, { -433, 10, -3 }, { -939, 10, -3 }, { -6813, 10, -4 }, { -3673, 10, -3 }, { 2257, 10, -3 }, { -173, 10, -3 }, { -3447, 10, -3 }, { 3067, 10, -3 }, { 637, 10, -3 }, { 3447, 10, -3 }, { 4067, 10, -3 }, { 3447, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 16, 18, 19, 22, 23, 25, 26 }, aid2 { 17, 18, 22, 23, 17, 19, 21, 21, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 739, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07B38004400000000000000000000000001600000003C60 80000000000058014000001E06104000000C0EC1D82432C183C000028802A5525070C200102507 000888190866C8086032C19791942108609400C8C9871C89809E0C040080020200801808010004 040100000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-indo lin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-6-chloro-1, 3-dihydroindol-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-1,3- dihydroindol-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-1,3- dihydroindol-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-chloranyl-5-[4-(4-ethanoylphenyl)piperazin-1-yl]sulfonyl -1,3-dihydroindol-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[4-(4-acetylphenyl)piperazino]sulfonyl-6-chloro-oxindole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H20ClN3O4S/c1-13(25)14-2-4-16(5-3-14)23-6-8-24 (9-7-23)29(27,28)19-10-15-11-20(26)22-18(15)12-17(19)21/h2-5,10,12H,6-9,11H2,1 H3,(H,22,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VLLUKRPQSNNZJT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "433.0863050" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H20ClN3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "433.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=C(C=C4C(=C3)CC(=O )N4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=C(C=C4C(=C3)CC(=O )N4)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 952, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "433.0863050" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }