PC-Compounds ::= { { id { id cid 10047086 }, 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 }, element { s, o, o, o, n, n, n, n, 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, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 2, 3, 5, 14, 20, 9, 10, 11, 12, 15, 18, 20, 42, 17, 21, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 16, 17, 20, 35, 19, 21, 36, 37, 38, 18, 23, 22, 24, 22, 39, 40, 41, 25, 43, 26, 44, 26, 45, 46 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 16, top 17, bottom 20, below 35, 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 }, conformers { { x { { 59209, 10, -4 }, { 68714, 10, -4 }, { 49704, 10, -4 }, { 62619, 10, -4 }, { 62316, 10, -4 }, { 68529, 10, -4 }, { 46783, 10, -4 }, { 43211, 10, -4 }, { 72101, 10, -4 }, { 55637, 10, -4 }, { 75208, 10, -4 }, { 58744, 10, -4 }, { 46783, 10, -4 }, { 56103, 10, -4 }, { 71636, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 62781, 10, -4 }, { 52619, 10, -4 }, { 46318, 10, -4 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72306, 10, -4 }, { 78239, 10, -4 }, { 50168, 10, -4 }, { 51812, 10, -4 }, { 80677, 10, -4 }, { 79033, 10, -4 }, { 58538, 10, -4 }, { 52606, 10, -4 }, { 52908, 10, -4 }, { 77529, 10, -4 }, { 73562, 10, -4 }, { 65742, 10, -4 }, { 68848, 10, -4 }, { 42177, 10, -4 }, { 63815, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 10994, 10, -4 }, { 7887, 10, -4 }, { 14101, 10, -4 }, { -35074, 10, -4 }, { 20499, 10, -4 }, { 3951, 10, -3 }, { -43122, 10, -4 }, { -10079, 10, -4 }, { 22561, 10, -4 }, { 27942, 10, -4 }, { 32066, 10, -4 }, { 37447, 10, -4 }, { -27027, 10, -4 }, { 1489, 10, -4 }, { 49015, 10, -4 }, { -30074, 10, -4 }, { -17522, 10, -4 }, { -40074, 10, -4 }, { -5954, 10, -4 }, { -35074, 10, -4 }, { -573, 10, -4 }, { -1546, 10, -3 }, { -25074, 10, -4 }, { -45074, 10, -4 }, { -30074, 10, -4 }, { -40074, 10, -4 }, { 16365, 10, -4 }, { 21688, 10, -4 }, { 30862, 10, -4 }, { 23063, 10, -4 }, { 29146, 10, -4 }, { 36946, 10, -4 }, { 43644, 10, -4 }, { 38321, 10, -4 }, { -26065, 10, -4 }, { 47089, 10, -4 }, { 54908, 10, -4 }, { 50941, 10, -4 }, { -4676, 10, -4 }, { 4041, 10, -4 }, { -20074, 10, -4 }, { -49015, 10, -4 }, { -18874, 10, -4 }, { -51274, 10, -4 }, { -26974, 10, -4 }, { -43174, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 13, 14, 14, 16, 16, 17, 18, 19, 23, 24, 25 }, aid2 { 17, 21, 17, 19, 21, 18, 23, 22, 24, 22, 25, 26, 26 } } } } } }, 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 { 627, 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 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 3 }, { 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 '00000371E07BB0004000000000000000000000000001600000003C58 8000000000005801C000001E04104000000D08C1DE043EC193C81002A80335775470C280303102 2008D83D3864980860FAC0D591942008609400C8C8071C88C08E80000000000200000000000000 040000000000000000'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 "3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridyl]indolin-2- one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[5-[(4-methyl-1-piperazinyl)sulfonyl]-2-pyridinyl]-1,3-d ihydroindol-2-one" }, { 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 "3-[5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-yl]-1,3-dih ydroindol-2-one" }, { 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 "3-[5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-yl]-1,3-dih ydroindol-2-one" }, { 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 "3-[5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-yl]-1,3-dih ydroindol-2-one" }, { 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 "3-[5-(4-methylpiperazino)sulfonyl-2-pyridyl]oxindole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H20N4O3S/c1-21-8-10-22(11-9-21)26(24,25)13-6-7 -16(19-12-13)17-14-4-2-3-5-15(14)20-18(17)23/h2-7,12,17H,8-11H2,1H3,(H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DUQYHZZHWASZOG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 4, 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 "372.12561169" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H20N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)C3C4=CC=CC=C4NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)C3C4=CC=CC=C4NC3=O" }, { 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 { 91, 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 "372.12561169" } }, count { heavy-atom 26, 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 1, tautomers -1 } } }