PC-Compounds ::= { { id { id cid 69446610 }, 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 }, element { s, s, o, o, o, o, o, o, n, n, n, n, 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, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 21, 21, 23, 23, 24, 25, 25, 26, 27, 28, 28 }, aid2 { 19, 20, 6, 7, 10, 12, 24, 28, 26, 28, 22, 48, 22, 14, 22, 38, 18, 40, 17, 20, 46, 47, 14, 15, 29, 30, 17, 31, 16, 32, 33, 18, 34, 35, 19, 36, 37, 39, 21, 23, 25, 24, 41, 26, 27, 42, 27, 43, 44, 45 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 9, top 13, bottom 17, below 31, 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 }, conformers { { x { { 100354, 10, -4 }, { 3359, 10, -3 }, { 136842, 10, -4 }, { 136842, 10, -4 }, { 53926, 10, -4 }, { 34635, 10, -4 }, { 32544, 10, -4 }, { 55737, 10, -4 }, { 69749, 10, -4 }, { 43535, 10, -4 }, { 92264, 10, -4 }, { 23644, 10, -4 }, { 7156, 10, -3 }, { 75627, 10, -4 }, { 61615, 10, -4 }, { 57547, 10, -4 }, { 85572, 10, -4 }, { 47602, 10, -4 }, { 90572, 10, -4 }, { 101399, 10, -4 }, { 110059, 10, -4 }, { 59804, 10, -4 }, { 11872, 10, -3 }, { 12738, 10, -3 }, { 110059, 10, -4 }, { 12738, 10, -3 }, { 11872, 10, -3 }, { 142678, 10, -4 }, { 71127, 10, -4 }, { 77576, 10, -4 }, { 78149, 10, -4 }, { 62047, 10, -4 }, { 55599, 10, -4 }, { 57115, 10, -4 }, { 63563, 10, -4 }, { 48035, 10, -4 }, { 41586, 10, -4 }, { 72271, 10, -4 }, { 88051, 10, -4 }, { 47179, 10, -4 }, { 11872, 10, -3 }, { 10469, 10, -3 }, { 11872, 10, -3 }, { 147287, 10, -4 }, { 147287, 10, -4 }, { 21122, 10, -4 }, { 2, 10, 0 }, { 4776, 10, -3 } }, y { { 20303, 10, -4 }, { -17866, 10, -4 }, { 8405, 10, -4 }, { -769, 10, -3 }, { 27811, 10, -4 }, { -27811, 10, -4 }, { -7921, 10, -4 }, { 10586, 10, -4 }, { 20766, 10, -4 }, { -16821, 10, -4 }, { 629, 10, -3 }, { -18911, 10, -4 }, { 3541, 10, -4 }, { 12676, 10, -4 }, { 2495, 10, -4 }, { -664, 10, -3 }, { 13722, 10, -4 }, { -7685, 10, -4 }, { 22382, 10, -4 }, { 10357, 10, -4 }, { 5357, 10, -4 }, { 19721, 10, -4 }, { 10357, 10, -4 }, { 5357, 10, -4 }, { -4643, 10, -4 }, { -4643, 10, -4 }, { -9643, 10, -4 }, { 357, 10, -4 }, { -2644, 10, -4 }, { 2041, 10, -4 }, { 1834, 10, -3 }, { 868, 10, -3 }, { 3995, 10, -4 }, { -12825, 10, -4 }, { -814, 10, -3 }, { -15, 10, -2 }, { -6185, 10, -4 }, { 2643, 10, -3 }, { 28046, 10, -4 }, { -21837, 10, -4 }, { 16557, 10, -4 }, { -7743, 10, -4 }, { -15843, 10, -4 }, { -379, 10, -3 }, { 4505, 10, -4 }, { -24575, 10, -4 }, { -13895, 10, -4 }, { 27163, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 14, 17, 21, 21, 23, 24, 25, 26 }, aid2 { 19, 20, 17, 20, 13, 19, 23, 25, 24, 26, 27, 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 { 631, 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 10 }, { 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 4 }, { 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 '00000371E07BB8006000000000000000000000000001624000003000 0000000000004801C000001E04104800000C2CC5DE07B08F92C81608AC0324625C3082F8A0612A 380888B43EAC991D66A2A4B11BB4302A64D611AEA807B0D0120E20000100000040004000020000 008000000000000000'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 "[1-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-5-(sulfamoylamin o)pentyl]carbamic acid" }, { 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 "[1-[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]-5-(sulfamoylamin o)pentyl]carbamic acid" }, { 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 "[1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-5-(sulfamoy lamino)pentyl]carbamic acid" }, { 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 "[1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-5-(sulfamoy lamino)pentyl]carbamic acid" }, { 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 "[1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-5-(sulfamoy lamino)pentyl]carbamic acid" }, { 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 "[1-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-5-(sulfamoylamin o)pentyl]carbamic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H20N4O6S2/c17-28(23,24)18-6-2-1-3-11(20-16(21) 22)12-8-27-15(19-12)10-4-5-13-14(7-10)26-9-25-13/h4-5,7-8,11,18,20H,1-3,6,9H2, (H,21,22)(H2,17,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZVBMAKFNOQLDPW-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 { 12, 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 "428.08242672" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H20N4O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=C(O1)C=C(C=C2)C3=NC(=CS3)C(CCCCNS(=O)(=O)N)NC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=C(O1)C=C(C=C2)C3=NC(=CS3)C(CCCCNS(=O)(=O)N)NC(=O)O" }, { 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 { 19, 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 "428.08242672" } }, count { heavy-atom 28, 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 } } }