PC-Compounds ::= { { id { id cid 70679957 }, 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, 55 }, element { s, s, o, o, o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 7, 16, 5, 6, 8, 21, 9, 12, 13, 39, 10, 13, 32, 11, 33, 34, 12, 14, 15, 35, 36, 17, 37, 18, 38, 19, 20, 18, 40, 41, 22, 42, 23, 43, 25, 26, 24, 44, 24, 45, 29, 27, 46, 28, 47, 30, 48, 30, 49, 50, 51, 52, 31, 53, 54, 55 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 13, below 32, 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, 52, 53, 54, 55 }, conformers { { x { { 49889, 10, -4 }, { 77619, 10, -4 }, { 59394, 10, -4 }, { 40384, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 52996, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 46318, 10, -4 }, { 62781, 10, -4 }, { 87619, 10, -4 }, { 49424, 10, -4 }, { 65888, 10, -4 }, { 59209, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 102619, 10, -4 }, { 102619, 10, -4 }, { 62316, 10, -4 }, { 107619, 10, -4 }, { 117619, 10, -4 }, { 55436, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 61542, 10, -4 }, { 68445, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 64519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 40251, 10, -4 }, { 66922, 10, -4 }, { 45284, 10, -4 }, { 71954, 10, -4 }, { 89519, 10, -4 }, { 89519, 10, -4 }, { 105719, 10, -4 }, { 105719, 10, -4 }, { 56423, 10, -4 }, { 64242, 10, -4 }, { 68209, 10, -4 }, { 117619, 10, -4 }, { 123819, 10, -4 }, { 117619, 10, -4 } }, y { { 904, 10, -4 }, { 27117, 10, -4 }, { 4011, 10, -4 }, { -2203, 10, -4 }, { 37117, 10, -4 }, { 17117, 10, -4 }, { 10409, 10, -4 }, { 27117, 10, -4 }, { 18456, 10, -4 }, { 26504, 10, -4 }, { 23456, 10, -4 }, { 13456, 10, -4 }, { 18456, 10, -4 }, { 28456, 10, -4 }, { 8457, 10, -4 }, { -8601, 10, -4 }, { 23456, 10, -4 }, { 13456, 10, -4 }, { -16044, 10, -4 }, { -10663, 10, -4 }, { 27117, 10, -4 }, { -25549, 10, -4 }, { -20169, 10, -4 }, { -27612, 10, -4 }, { 18456, 10, -4 }, { 35777, 10, -4 }, { 18456, 10, -4 }, { 35777, 10, -4 }, { -37117, 10, -4 }, { 27117, 10, -4 }, { 27117, 10, -4 }, { 12934, 10, -4 }, { 29596, 10, -4 }, { 32173, 10, -4 }, { 12351, 10, -4 }, { 16336, 10, -4 }, { 34656, 10, -4 }, { 2257, 10, -4 }, { 32486, 10, -4 }, { 26556, 10, -4 }, { 10356, 10, -4 }, { -14766, 10, -4 }, { -6049, 10, -4 }, { -30164, 10, -4 }, { -21447, 10, -4 }, { 13087, 10, -4 }, { 41146, 10, -4 }, { 13087, 10, -4 }, { 41146, 10, -4 }, { -39043, 10, -4 }, { -4301, 10, -3 }, { -35191, 10, -4 }, { 20917, 10, -4 }, { 27117, 10, -4 }, { 33317, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 11, 11, 12, 14, 15, 16, 16, 17, 19, 20, 21, 21, 22, 23, 25, 26, 27, 28 }, aid2 { 13, 12, 14, 15, 17, 18, 19, 20, 18, 22, 23, 25, 26, 24, 24, 27, 28, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 802, 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 6 }, { 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 '00000371E07B38006000000000000000000000000001600000003060 C0000000000058015000001C04104000000C28C1580432C182400002800224424070C200102102 00088898086488086022C09191942008609000C8C8071080800E10000000000200002000000000 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 "4-methyl-N-[[1-(p-tolylsulfonyl)indolin-2-yl]methyl]benzen esulfonamide" }, { 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-methyl-N-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2 -yl]methyl]benzenesulfonamide" }, { 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-methyl-N-[[1-(4-methylphenyl)sulfonyl-2,3-dihydro indol-2-yl]methyl]benzenesulfonamide" }, { 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-methyl-N-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2 -yl]methyl]benzenesulfonamide" }, { 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-methyl-N-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2 -yl]methyl]benzenesulfonamide" }, { 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-methyl-N-[(1-tosylindolin-2-yl)methyl]benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H24N2O4S2/c1-17-7-11-21(12-8-17)30(26,27)24-16 -20-15-19-5-3-4-6-23(19)25(20)31(28,29)22-13-9-18(2)10-14-22/h3-14,20,24H,15-1 6H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PJNUOFUIRDUUJO-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 { 41, 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 "456.11774960" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)NCC2CC3=CC=CC=C3N2S(=O)(=O)C4=CC=C( C=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)NCC2CC3=CC=CC=C3N2S(=O)(=O)C4=CC=C( C=C4)C" }, { 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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.11774960" } }, count { heavy-atom 31, 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 } } }