PC-Compounds ::= { { id { id cid 25163487 }, 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 }, element { cl, s, 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, 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, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 19, 3, 4, 6, 13, 23, 9, 11, 23, 24, 41, 24, 28, 10, 30, 31, 12, 32, 33, 12, 14, 15, 18, 19, 16, 34, 17, 35, 17, 36, 37, 20, 38, 21, 22, 23, 22, 39, 40, 25, 27, 42, 27, 28, 29, 43, 44, 45, 46, 47 }, order { single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 36532, 10, -4 }, { 49889, 10, -4 }, { 59394, 10, -4 }, { 40384, 10, -4 }, { 82351, 10, -4 }, { 46783, 10, -4 }, { 78779, 10, -4 }, { 91671, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52996, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 46318, 10, -4 }, { 65888, 10, -4 }, { 49424, 10, -4 }, { 59209, 10, -4 }, { 75673, 10, -4 }, { 88564, 10, -4 }, { 95243, 10, -4 }, { 108134, 10, -4 }, { 105028, 10, -4 }, { 101456, 10, -4 }, { 11792, 10, -3 }, { 57227, 10, -4 }, { 57227, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 66922, 10, -4 }, { 45284, 10, -4 }, { 61135, 10, -4 }, { 74639, 10, -4 }, { 93317, 10, -4 }, { 109169, 10, -4 }, { 103382, 10, -4 }, { 116641, 10, -4 }, { 123986, 10, -4 }, { 119198, 10, -4 } }, y { { -5528, 10, -4 }, { 9359, 10, -4 }, { 12465, 10, -4 }, { 6252, 10, -4 }, { -6333, 10, -4 }, { 18864, 10, -4 }, { -23282, 10, -4 }, { -34849, 10, -4 }, { 26911, 10, -4 }, { 34958, 10, -4 }, { 21911, 10, -4 }, { 31911, 10, -4 }, { -147, 10, -4 }, { 16911, 10, -4 }, { 36911, 10, -4 }, { 21911, 10, -4 }, { 31911, 10, -4 }, { -2209, 10, -4 }, { -759, 10, -3 }, { -11714, 10, -4 }, { -17095, 10, -4 }, { -19157, 10, -4 }, { -13776, 10, -4 }, { -25344, 10, -4 }, { -17901, 10, -4 }, { -29468, 10, -4 }, { -19963, 10, -4 }, { -36911, 10, -4 }, { -3153, 10, -3 }, { 22764, 10, -4 }, { 31058, 10, -4 }, { 38051, 10, -4 }, { 40627, 10, -4 }, { 10711, 10, -4 }, { 43111, 10, -4 }, { 18811, 10, -4 }, { 35011, 10, -4 }, { 2406, 10, -4 }, { -2171, 10, -3 }, { -2505, 10, -3 }, { -27896, 10, -4 }, { -12007, 10, -4 }, { -15348, 10, -4 }, { -42804, 10, -4 }, { -37597, 10, -4 }, { -32809, 10, -4 }, { -25464, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 11, 12, 13, 13, 14, 15, 16, 18, 19, 20, 21, 24, 25, 26, 26 }, aid2 { 24, 28, 12, 14, 15, 18, 19, 16, 17, 17, 20, 21, 22, 22, 25, 27, 27, 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 { 698, 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 5 }, { 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 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 "2021.05.07" }, value binary '00000371E07B30004400000000000000000000000001600000003C60 8000000000005801D000001E06104000000C0AC1DA243FF192C81002A80237777470C280393507 2009D8393866D88820F2C19F91842108689502C8C9A71888808E04000080000200800800010000 040100000000000000'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-chloro-3-indolin-1-ylsulfonyl-N-(5-methyl-2-pyridyl)benz amide" }, { 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-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-2-p yridinyl)benzamide" }, { 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-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-met hylpyridin-2-yl)benzamide" }, { 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-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methylpyri din-2-yl)benzamide" }, { 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-chloranyl-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methylp yridin-2-yl)benzamide" }, { 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-chloro-3-indolin-1-ylsulfonyl-N-(5-methyl-2-pyridyl)benz amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H18ClN3O3S/c1-14-6-9-20(23-13-14)24-21(26)16-7 -8-17(22)19(12-16)29(27,28)25-11-10-15-4-2-3-5-18(15)25/h2-9,12-13H,10-11H2,1H 3,(H,23,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BZSIVNGQBLQMDV-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 { 38, 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 "427.0757403" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18ClN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCC4=CC=CC =C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCC4=CC=CC =C43" }, { 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 { 878, 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 "427.0757403" } }, 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 } } }