PC-Compounds ::= { { id { id cid 25037704 }, 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 }, 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, 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, 3, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 4, 5, 8, 16, 26, 29, 17, 19, 9, 10, 15, 23, 42, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 14, 38, 39, 40, 41, 16, 17, 19, 18, 20, 21, 20, 22, 24, 43, 25, 44, 26, 45, 46, 25, 47, 48, 27, 28, 49, 29, 50, 51 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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, 50, 51 }, conformers { { x { { 53147, 10, -4 }, { 34782, 10, -4 }, { 70468, 10, -4 }, { 58147, 10, -4 }, { 48147, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 53895, 10, -4 }, { 44885, 10, -4 }, { 46564, 10, -4 }, { 35329, 10, -4 }, { 36676, 10, -4 }, { 31676, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 88067, 10, -4 }, { 88067, 10, -4 }, { 44487, 10, -4 }, { 97128, 10, -4 }, { 97128, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 59819, 10, -4 }, { 56995, 10, -4 }, { 41785, 10, -4 }, { 4943, 10, -3 }, { 51687, 10, -4 }, { 44299, 10, -4 }, { 29198, 10, -4 }, { 34866, 10, -4 }, { 37139, 10, -4 }, { 30751, 10, -4 }, { 27131, 10, -4 }, { 26553, 10, -4 }, { 39118, 10, -4 }, { 87996, 10, -4 }, { 87996, 10, -4 }, { 46608, 10, -4 }, { 50593, 10, -4 }, { 102485, 10, -4 }, { 102485, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { -2375, 10, -4 }, { -3232, 10, -3 }, { 27625, 10, -4 }, { -11035, 10, -4 }, { 6286, 10, -4 }, { -12375, 10, -4 }, { 17625, 10, -4 }, { -7375, 10, -4 }, { 27597, 10, -4 }, { 11992, 10, -4 }, { 34399, 10, -4 }, { 1494, 10, -3 }, { 32909, 10, -4 }, { 24248, 10, -4 }, { 12625, 10, -4 }, { 2625, 10, -4 }, { 17625, 10, -4 }, { 12625, 10, -4 }, { -2375, 10, -4 }, { 2625, 10, -4 }, { 17972, 10, -4 }, { -2721, 10, -4 }, { -17375, 10, -4 }, { 12833, 10, -4 }, { 2417, 10, -4 }, { -22375, 10, -4 }, { -18307, 10, -4 }, { -25739, 10, -4 }, { -34399, 10, -4 }, { 2577, 10, -3 }, { 32967, 10, -4 }, { 6623, 10, -4 }, { 7775, 10, -4 }, { 37892, 10, -4 }, { 4017, 10, -3 }, { 14016, 10, -4 }, { 8757, 10, -4 }, { 39091, 10, -4 }, { 34736, 10, -4 }, { 28465, 10, -4 }, { 20756, 10, -4 }, { -4275, 10, -4 }, { 24172, 10, -4 }, { -8921, 10, -4 }, { -23201, 10, -4 }, { -16298, 10, -4 }, { 15954, 10, -4 }, { -704, 10, -4 }, { -12243, 10, -4 }, { -25091, 10, -4 }, { -40063, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 18, 18, 20, 21, 22, 24, 26, 27, 28 }, aid2 { 26, 29, 20, 21, 22, 24, 25, 25, 27, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 779, 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 7 }, { 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 5 }, { 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 '00000371E07B38006000000000000000000000000001200000003040 0000058000000081C000001E04104000000C0CC5D804B0018340000A8C02A4524070C300802408 104888998804C8082032A09531842100608000A889C71989808E80000000001000000000000000 200000000000000000'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-(azepan-1-yl)-1,4-dioxo-N-(2-thienylmethyl)naphthalene-2 -sulfonamide" }, { 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-(1-azepanyl)-1,4-dioxo-N-(thiophen-2-ylmethyl)-2-naphtha lenesulfonamide" }, { 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-(azepan-1-yl)-1,4-dioxo-N-(thiophen-2-ylmethyl)na phthalene-2-sulfonamide" }, { 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-(azepan-1-yl)-1,4-dioxo-N-(thiophen-2-ylmethyl)naphthale ne-2-sulfonamide" }, { 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-(azepan-1-yl)-1,4-bis(oxidanylidene)-N-(thiophen-2-ylmet hyl)naphthalene-2-sulfonamide" }, { 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-(azepan-1-yl)-1,4-diketo-N-(2-thenyl)naphthalene-2-sulfo namide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H22N2O4S2/c24-19-16-9-3-4-10-17(16)20(25)21(18 (19)23-11-5-1-2-6-12-23)29(26,27)22-14-15-8-7-13-28-15/h3-4,7-10,13,22H,1-2,5- 6,11-12,14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MYUICERLQUGMDH-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 { 39, 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 "430.10209953" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)NCC4=CC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)NCC4=CC=CS4" }, { 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 { 12, 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 "430.10209953" } }, 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 } } }