PC-Compounds ::= { { id { id cid 25047330 }, 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 { 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, 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, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 3, 4, 8, 10, 24, 27, 11, 14, 9, 15, 16, 21, 32, 10, 11, 14, 12, 13, 17, 14, 18, 19, 28, 29, 20, 30, 31, 22, 33, 23, 34, 35, 36, 37, 38, 39, 40, 24, 41, 42, 23, 43, 44, 25, 26, 45, 27, 46, 47 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 53147, 10, -4 }, { 34782, 10, -4 }, { 48147, 10, -4 }, { 58147, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 88067, 10, -4 }, { 88067, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 97128, 10, -4 }, { 97128, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 59253, 10, -4 }, { 55268, 10, -4 }, { 40502, 10, -4 }, { 48472, 10, -4 }, { 39118, 10, -4 }, { 87996, 10, -4 }, { 87996, 10, -4 }, { 47587, 10, -4 }, { 39118, 10, -4 }, { 41387, 10, -4 }, { 38927, 10, -4 }, { 30457, 10, -4 }, { 32727, 10, -4 }, { 46608, 10, -4 }, { 50593, 10, -4 }, { 102485, 10, -4 }, { 102485, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { -1488, 10, -4 }, { -31433, 10, -4 }, { 7172, 10, -4 }, { -10148, 10, -4 }, { 28512, 10, -4 }, { -11488, 10, -4 }, { 18512, 10, -4 }, { -6488, 10, -4 }, { 13512, 10, -4 }, { 3512, 10, -4 }, { 18512, 10, -4 }, { 13512, 10, -4 }, { 3512, 10, -4 }, { -1488, 10, -4 }, { 28512, 10, -4 }, { 13512, 10, -4 }, { 18859, 10, -4 }, { -1834, 10, -4 }, { 33512, 10, -4 }, { 18512, 10, -4 }, { -16488, 10, -4 }, { 1372, 10, -3 }, { 3304, 10, -4 }, { -21488, 10, -4 }, { -1742, 10, -3 }, { -24852, 10, -4 }, { -33512, 10, -4 }, { 27436, 10, -4 }, { 34338, 10, -4 }, { 8763, 10, -4 }, { 8763, 10, -4 }, { -3388, 10, -4 }, { 25058, 10, -4 }, { -8034, 10, -4 }, { 38882, 10, -4 }, { 36612, 10, -4 }, { 28143, 10, -4 }, { 23882, 10, -4 }, { 21612, 10, -4 }, { 13143, 10, -4 }, { -22314, 10, -4 }, { -15411, 10, -4 }, { 16841, 10, -4 }, { 183, 10, -4 }, { -11356, 10, -4 }, { -24204, 10, -4 }, { -39176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 12, 12, 13, 17, 18, 22, 24, 25, 26 }, aid2 { 24, 27, 13, 17, 18, 22, 23, 23, 25, 26, 27 } } } } } }, 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 { 723, 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 7 }, { 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 0000000000000081C000001E04104000000C0CC5D804B2018340000A8C02A4524070C300802408 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-(diethylamino)-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-(diethylamino)-1,4-dioxo-N-(thiophen-2-ylmethyl)-2-napht halenesulfonamide" }, { 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-(diethylamino)-1,4-dioxo-N-(thiophen-2-ylmethyl)n aphthalene-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-(diethylamino)-1,4-dioxo-N-(thiophen-2-ylmethyl)naphthal ene-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-(diethylamino)-1,4-bis(oxidanylidene)-N-(thiophen-2-ylme thyl)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-(diethylamino)-1,4-diketo-N-(2-thenyl)naphthalene-2-sulf onamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H20N2O4S2/c1-3-21(4-2)16-17(22)14-9-5-6-10-15( 14)18(23)19(16)27(24,25)20-12-13-8-7-11-26-13/h5-11,20H,3-4,12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CASZIIUYKAKTSQ-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 { 35, 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 "404.08644947" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H20N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)C1=C(C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)NCC3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)C1=C(C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)NCC3=CC=CS3" }, { 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 "404.08644947" } }, count { heavy-atom 27, 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 } } }