PC-Compounds ::= { { id { id cid 25041869 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 4, 5, 8, 10, 26, 29, 13, 17, 9, 11, 12, 23, 38, 10, 13, 17, 15, 30, 31, 16, 32, 33, 14, 18, 19, 20, 34, 35, 21, 36, 37, 18, 22, 24, 39, 40, 41, 42, 43, 44, 45, 25, 46, 26, 47, 48, 25, 49, 50, 27, 28, 51, 29, 52, 53 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 53147, 10, -4 }, { 26691, 10, -4 }, { 70468, 10, -4 }, { 48147, 10, -4 }, { 58147, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 88067, 10, -4 }, { 44487, 10, -4 }, { 27166, 10, -4 }, { 88067, 10, -4 }, { 44487, 10, -4 }, { 97128, 10, -4 }, { 97128, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 59253, 10, -4 }, { 55268, 10, -4 }, { 40502, 10, -4 }, { 48472, 10, -4 }, { 38381, 10, -4 }, { 42366, 10, -4 }, { 39812, 10, -4 }, { 31841, 10, -4 }, { 39118, 10, -4 }, { 87996, 10, -4 }, { 50687, 10, -4 }, { 44487, 10, -4 }, { 38287, 10, -4 }, { 24066, 10, -4 }, { 21797, 10, -4 }, { 30266, 10, -4 }, { 87996, 10, -4 }, { 46608, 10, -4 }, { 50593, 10, -4 }, { 102485, 10, -4 }, { 102485, 10, -4 }, { 39389, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 } }, y { { -6488, 10, -4 }, { -2242, 10, -3 }, { 23512, 10, -4 }, { 2172, 10, -4 }, { -15148, 10, -4 }, { -16488, 10, -4 }, { 13512, 10, -4 }, { -11488, 10, -4 }, { 8512, 10, -4 }, { -1488, 10, -4 }, { 23512, 10, -4 }, { 8512, 10, -4 }, { 13512, 10, -4 }, { 8512, 10, -4 }, { 28512, 10, -4 }, { 13512, 10, -4 }, { -6488, 10, -4 }, { -1488, 10, -4 }, { 13859, 10, -4 }, { 38512, 10, -4 }, { 8512, 10, -4 }, { -6834, 10, -4 }, { -21488, 10, -4 }, { 872, 10, -3 }, { -1696, 10, -4 }, { -26488, 10, -4 }, { -36433, 10, -4 }, { -38512, 10, -4 }, { -29852, 10, -4 }, { 22436, 10, -4 }, { 29338, 10, -4 }, { 3763, 10, -4 }, { 3763, 10, -4 }, { 29589, 10, -4 }, { 22686, 10, -4 }, { 18262, 10, -4 }, { 18262, 10, -4 }, { -8388, 10, -4 }, { 20058, 10, -4 }, { 38512, 10, -4 }, { 44712, 10, -4 }, { 38512, 10, -4 }, { 13882, 10, -4 }, { 5412, 10, -4 }, { 3143, 10, -4 }, { -13034, 10, -4 }, { -27314, 10, -4 }, { -20411, 10, -4 }, { 11841, 10, -4 }, { -4817, 10, -4 }, { -40582, 10, -4 }, { -44176, 10, -4 }, { -29204, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 14, 14, 18, 19, 22, 24, 26, 27, 28 }, aid2 { 26, 29, 18, 19, 22, 24, 25, 25, 27, 28, 29 } } } } } }, 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 { 751, 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 9 }, { 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-(dipropylamino)-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-(dipropylamino)-1,4-dioxo-N-(thiophen-2-ylmethyl)-2-naph thalenesulfonamide" }, { 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-(dipropylamino)-1,4-dioxo-N-(thiophen-2-ylmethyl) naphthalene-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-(dipropylamino)-1,4-dioxo-N-(thiophen-2-ylmethyl)naphtha lene-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-(dipropylamino)-1,4-bis(oxidanylidene)-N-(thiophen-2-ylm ethyl)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-(dipropylamino)-1,4-diketo-N-(2-thenyl)naphthalene-2-sul fonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H24N2O4S2/c1-3-11-23(12-4-2)18-19(24)16-9-5-6- 10-17(16)20(25)21(18)29(26,27)22-14-15-8-7-13-28-15/h5-10,13,22H,3-4,11-12,14H 2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MAVWZWAXCLAEQS-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 { 45, 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 "432.11774960" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCN(CCC)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 "CCCN(CCC)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 "432.11774960" } }, 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 } } }