PC-Compounds ::= { { id { id cid 6484635 }, 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 }, element { s, s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 6, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 4, 5, 11, 13, 7, 8, 14, 24, 15, 19, 16, 16, 19, 34, 17, 19, 12, 28, 29, 16, 30, 31, 22, 23, 18, 20, 17, 18, 21, 32, 21, 33, 35, 25, 36, 26, 37, 38, 39, 40, 27, 41, 27, 42, 43 }, order { double, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 109939, 10, -4 }, { 2866, 10, -3 }, { 64103, 10, -4 }, { 109939, 10, -4 }, { 109939, 10, -4 }, { 79939, 10, -4 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 79939, 10, -4 }, { 64103, 10, -4 }, { 99939, 10, -4 }, { 94939, 10, -4 }, { 119939, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 84939, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 69939, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 124939, 10, -4 }, { 124939, 10, -4 }, { 2, 10, 0 }, { 134939, 10, -4 }, { 134939, 10, -4 }, { 139939, 10, -4 }, { 94113, 10, -4 }, { 101016, 10, -4 }, { 100765, 10, -4 }, { 93863, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 83039, 10, -4 }, { 45981, 10, -4 }, { 121839, 10, -4 }, { 121839, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 138039, 10, -4 }, { 138039, 10, -4 }, { 146139, 10, -4 } }, y { { -1299, 10, -3 }, { 1433, 10, -3 }, { 12377, 10, -4 }, { -2299, 10, -3 }, { -299, 10, -3 }, { -1299, 10, -3 }, { 567, 10, -3 }, { 2299, 10, -3 }, { 433, 10, -3 }, { -3717, 10, -4 }, { -1299, 10, -3 }, { -433, 10, -3 }, { -1299, 10, -3 }, { 933, 10, -3 }, { 933, 10, -3 }, { -433, 10, -3 }, { -67, 10, -3 }, { 1433, 10, -3 }, { 433, 10, -3 }, { -67, 10, -3 }, { -567, 10, -3 }, { -21651, 10, -4 }, { -433, 10, -3 }, { 1933, 10, -3 }, { -21651, 10, -4 }, { -433, 10, -3 }, { -1299, 10, -3 }, { -15111, 10, -4 }, { -19096, 10, -4 }, { -221, 10, -3 }, { 1776, 10, -4 }, { 2053, 10, -3 }, { -377, 10, -3 }, { 9699, 10, -4 }, { -1187, 10, -3 }, { -2702, 10, -3 }, { 1039, 10, -4 }, { 247, 10, -2 }, { 2243, 10, -3 }, { 13961, 10, -4 }, { -2702, 10, -3 }, { 1039, 10, -4 }, { -1299, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 10, 10, 13, 13, 14, 14, 15, 15, 17, 20, 22, 23, 25, 26 }, aid2 { 15, 19, 17, 19, 22, 23, 18, 20, 17, 18, 21, 21, 25, 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 { 736, 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 6 }, { 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 '00000371E07B38006000000000000000000000000001600000003060 0000000000005801F400001E0410000000080885D600B3D1B2C8100AAC0125727470C3F0A9610A 3949983D3064988820A2E0999184200868910268C8271000000000040000400001000008000080 000200000000000000'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-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2 -yl)propanamide" }, { 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-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2 -yl)propanamide" }, { 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-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzoth iazol-2-yl)propanamide" }, { 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-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2 -yl)propanamide" }, { 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 "N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(phenylsulfon yl)propanamide" }, { 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-besyl-N-(6-mesyl-1,3-benzothiazol-2-yl)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H16N2O5S3/c1-26(21,22)13-7-8-14-15(11-13)25-17 (18-14)19-16(20)9-10-27(23,24)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RPYBGVAFQKGJLP-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.02213514" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H16N2O5S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)CCS(=O)(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)CCS(=O)(=O)C3=CC=CC=C3" }, { 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 { 155, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.02213514" } }, 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 } } }