PC-Compounds ::= { { id { id cid 16149579 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, element { s, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 53, 54, 54, 55, 56, 57, 57, 58, 58, 59, 60, 61, 62, 63, 64, 65, 67, 67, 68, 69, 69, 70, 70, 71, 71, 72, 72, 73, 73, 74, 74, 75, 75, 76, 77, 77, 77 }, aid2 { 2, 3, 4, 71, 69, 70, 7, 9, 67, 78, 8, 10, 68, 79, 8, 11, 12, 13, 15, 14, 16, 17, 19, 18, 20, 18, 21, 17, 22, 19, 25, 20, 26, 23, 24, 27, 28, 29, 32, 30, 31, 31, 33, 32, 34, 29, 35, 30, 36, 33, 37, 34, 38, 39, 40, 43, 44, 41, 42, 37, 45, 38, 46, 47, 48, 45, 50, 46, 49, 47, 51, 48, 52, 49, 51, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 55, 62, 56, 61, 63, 64, 59, 61, 60, 62, 63, 64, 66, 65, 65, 66, 66, 68, 69, 70, 80, 81, 82, 83, 72, 73, 74, 84, 75, 85, 76, 86, 76, 87, 77, 88, 89, 90 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 7, top 9, bottom 67, below 78, parity any, type tetrahedral }, tetrahedral { center 6, above 8, top 10, bottom 68, below 79, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, conformers { { x { { 67592, 10, -4 }, { 57863, 10, -4 }, { 66446, 10, -4 }, { 66994, 10, -4 }, { 82922, 10, -4 }, { 56879, 10, -4 }, { 73114, 10, -4 }, { 66879, 10, -4 }, { 89006, 10, -4 }, { 50644, 10, -4 }, { 70889, 10, -4 }, { 69126, 10, -4 }, { 86811, 10, -4 }, { 52869, 10, -4 }, { 88709, 10, -4 }, { 40739, 10, -4 }, { 61879, 10, -4 }, { 7798, 10, -3 }, { 79585, 10, -4 }, { 636, 10, -2 }, { 9553, 10, -3 }, { 45344, 10, -4 }, { 60941, 10, -4 }, { 81634, 10, -4 }, { 96746, 10, -4 }, { 33049, 10, -4 }, { 78886, 10, -4 }, { 65302, 10, -4 }, { 99408, 10, -4 }, { 35367, 10, -4 }, { 50321, 10, -4 }, { 94906, 10, -4 }, { 69502, 10, -4 }, { 74892, 10, -4 }, { 96813, 10, -4 }, { 35452, 10, -4 }, { 87243, 10, -4 }, { 47613, 10, -4 }, { 108603, 10, -4 }, { 29512, 10, -4 }, { 66165, 10, -4 }, { 83476, 10, -4 }, { 48555, 10, -4 }, { 97764, 10, -4 }, { 98044, 10, -4 }, { 26197, 10, -4 }, { 76109, 10, -4 }, { 75578, 10, -4 }, { 33556, 10, -4 }, { 111046, 10, -4 }, { 56139, 10, -4 }, { 93003, 10, -4 }, { 9488, 10, -3 }, { 20516, 10, -4 }, { 7506, 10, -3 }, { 61341, 10, -4 }, { 37044, 10, -4 }, { 105315, 10, -4 }, { 56725, 10, -4 }, { 9642, 10, -3 }, { 2, 10, 0 }, { 110795, 10, -4 }, { 65782, 10, -4 }, { 90716, 10, -4 }, { 55951, 10, -4 }, { 45719, 10, -4 }, { 76139, 10, -4 }, { 66567, 10, -4 }, { 7636, 10, -3 }, { 60954, 10, -4 }, { 75622, 10, -4 }, { 74476, 10, -4 }, { 84797, 10, -4 }, { 82507, 10, -4 }, { 92828, 10, -4 }, { 91683, 10, -4 }, { 99713, 10, -4 }, { 85642, 10, -4 }, { 53525, 10, -4 }, { 7779, 10, -3 }, { 8251, 10, -3 }, { 56236, 10, -4 }, { 56457, 10, -4 }, { 68787, 10, -4 }, { 85508, 10, -4 }, { 81796, 10, -4 }, { 98517, 10, -4 }, { 96018, 10, -4 }, { 104692, 10, -4 }, { 103408, 10, -4 } }, y { { -13638, 10, -4 }, { -15958, 10, -4 }, { -23572, 10, -4 }, { -3655, 10, -4 }, { 2233, 10, -4 }, { 9985, 10, -4 }, { 2167, 10, -4 }, { 9985, 10, -4 }, { 9926, 10, -4 }, { 2167, 10, -4 }, { -7583, 10, -4 }, { 19532, 10, -4 }, { 19485, 10, -4 }, { -7583, 10, -4 }, { -9627, 10, -4 }, { 539, 10, -3 }, { -11921, 10, -4 }, { 23752, 10, -4 }, { -13317, 10, -4 }, { 27775, 10, -4 }, { 14797, 10, -4 }, { -14784, 10, -4 }, { -22295, 10, -4 }, { 33052, 10, -4 }, { -3847, 10, -4 }, { -1636, 10, -4 }, { -2371, 10, -3 }, { 37621, 10, -4 }, { 5688, 10, -4 }, { -11791, 10, -4 }, { -2333, 10, -3 }, { 24525, 10, -4 }, { -28229, 10, -4 }, { 40427, 10, -4 }, { -25747, 10, -4 }, { 8698, 10, -4 }, { -3007, 10, -3 }, { 13275, 10, -4 }, { 8973, 10, -4 }, { -2019, 10, -3 }, { -38018, 10, -4 }, { 45352, 10, -4 }, { -3352, 10, -3 }, { 33999, 10, -4 }, { -15301, 10, -4 }, { 3741, 10, -4 }, { -40994, 10, -4 }, { 5139, 10, -3 }, { -29596, 10, -4 }, { 18426, 10, -4 }, { -4055, 10, -3 }, { 42675, 10, -4 }, { -44802, 10, -4 }, { -4834, 10, -4 }, { -51376, 10, -4 }, { 479, 10, -2 }, { -39323, 10, -4 }, { 26718, 10, -4 }, { -50968, 10, -4 }, { 51884, 10, -4 }, { -15108, 10, -4 }, { -846, 10, -4 }, { -5615, 10, -3 }, { 5988, 10, -3 }, { -5988, 10, -3 }, { -5746, 10, -3 }, { 9564, 10, -4 }, { 12413, 10, -4 }, { -362, 10, -4 }, { 4224, 10, -4 }, { -19596, 10, -4 }, { -2953, 10, -3 }, { -15621, 10, -4 }, { -3549, 10, -3 }, { -2158, 10, -3 }, { -31514, 10, -4 }, { -37473, 10, -4 }, { -3339, 10, -4 }, { 152, 10, -2 }, { -6395, 10, -4 }, { 427, 10, -4 }, { 8247, 10, -4 }, { -44, 10, -4 }, { -31995, 10, -4 }, { -9462, 10, -4 }, { -41649, 10, -4 }, { -19116, 10, -4 }, { -42452, 10, -4 }, { -41168, 10, -4 }, { -32494, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 53, 54, 54, 55, 56, 57, 57, 58, 58, 59, 60, 61, 62, 63, 64, 65, 71, 71, 72, 73, 74, 75 }, aid2 { 9, 10, 8, 11, 12, 13, 15, 14, 16, 17, 19, 18, 20, 18, 21, 17, 22, 19, 25, 20, 26, 23, 24, 27, 28, 29, 32, 30, 31, 31, 33, 32, 34, 29, 35, 30, 36, 33, 37, 34, 38, 39, 40, 43, 44, 41, 42, 37, 45, 38, 46, 47, 48, 45, 50, 46, 49, 47, 51, 48, 52, 49, 51, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 55, 62, 56, 61, 63, 64, 59, 61, 60, 62, 63, 64, 66, 65, 65, 66, 66, 72, 73, 74, 75, 76, 76 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 541, 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 3 }, { 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 0 }, { 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 2 }, { 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 '00000371C07E30004000000000000000000000000001020408103060 C1020408000040015000001C04004000000D00C158043201C2000002800220420070C200102000 000888180800880820228091108420002080008888071080C00ED000020000100000A000040000 200000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C73H13NO2S/c1-8-2-4-9(5-3-8)77(75,76)74-6-10-11(7 -74)13-15-14-12(10)16-20-25-19(15)27-23-17(13)21-24-18(14)26-22(16)30-36-28(20 )38-33(25)43-35(27)45-41-31(23)37-29(21)39-32(24)42-34(26)44-40(30)50-46(36)56 -48(38)58-53(43)55(45)63-61-51(41)47(37)57-49(39)59-52(42)54(44)62-60(50)68-64 (56)66(58)71(63)73-69(61)65(57)67(59)70(62)72(68)73/h2-5,12-13H,6-7H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DZVRYKKZAVOMDD-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 { 172, 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 "967.06669983" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C73H13NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "968.0" }, { 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)N2CC3=C(C2)C4C5=C6C3C7=C8C9=C5C1=C2 C4=C3C4=C6C5=C7C6=C7C%10=C%11C%12=C%13C%14=C%15C%16=C%17C(=C2C%16=C3C%14=C4C%1 2=C5%10)C2=C3C4=C5C%10=C%12C(=C7C7=C%11C%11=C%13C%15=C%13C%17=C3C3=C5C%12=C7C% 11=C%133)C6=C8C%10=C9C4=C12" }, { 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)N2CC3=C(C2)C4C5=C6C3C7=C8C9=C5C1=C2 C4=C3C4=C6C5=C7C6=C7C%10=C%11C%12=C%13C%14=C%15C%16=C%17C(=C2C%16=C3C%14=C4C%1 2=C5%10)C2=C3C4=C5C%10=C%12C(=C7C7=C%11C%11=C%13C%15=C%13C%17=C3C3=C5C%12=C7C% 11=C%133)C6=C8C%10=C9C4=C12" }, { 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 { 458, 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 "967.06669983" } }, count { heavy-atom 77, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }