PC-Compounds ::= { { id { id cid 25162722 }, 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, 54, 55, 56, 57, 58, 59 }, element { s, s, o, o, o, o, n, n, n, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 30, 30, 30, 31 }, aid2 { 4, 5, 7, 17, 28, 29, 15, 16, 27, 13, 14, 18, 23, 24, 20, 27, 47, 29, 30, 31, 12, 29, 31, 15, 32, 33, 16, 34, 35, 36, 37, 38, 39, 19, 21, 20, 22, 20, 40, 22, 41, 42, 25, 43, 44, 26, 45, 46, 48, 49, 50, 51, 52, 53, 28, 54, 55, 56, 57, 58, 59 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 71962, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 80052, 10, -4 }, { 63871, 10, -4 }, { 66962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89562, 10, -4 }, { 76962, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 49272, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 87646, 10, -4 }, { 95459, 10, -4 }, { 91478, 10, -4 }, { 80606, 10, -4 } }, y { { -27694, 10, -4 }, { 22306, 10, -4 }, { -42694, 10, -4 }, { -36354, 10, -4 }, { -19034, 10, -4 }, { 2306, 10, -4 }, { -32694, 10, -4 }, { -7694, 10, -4 }, { 2306, 10, -4 }, { 38184, 10, -4 }, { 38184, 10, -4 }, { 47694, 10, -4 }, { -27694, 10, -4 }, { -42694, 10, -4 }, { -32694, 10, -4 }, { -47694, 10, -4 }, { -22694, 10, -4 }, { -12694, 10, -4 }, { -12694, 10, -4 }, { -7694, 10, -4 }, { -27694, 10, -4 }, { -22694, 10, -4 }, { -12694, 10, -4 }, { 2306, 10, -4 }, { -7694, 10, -4 }, { 7306, 10, -4 }, { 7306, 10, -4 }, { 17306, 10, -4 }, { 32306, 10, -4 }, { 35094, 10, -4 }, { 47694, 10, -4 }, { -22945, 10, -4 }, { -22945, 10, -4 }, { -41618, 10, -4 }, { -4852, 10, -3 }, { -33771, 10, -4 }, { -26868, 10, -4 }, { -52444, 10, -4 }, { -52444, 10, -4 }, { -9594, 10, -4 }, { -33894, 10, -4 }, { -25794, 10, -4 }, { -17444, 10, -4 }, { -17444, 10, -4 }, { 1229, 10, -4 }, { 8132, 10, -4 }, { 5406, 10, -4 }, { -2325, 10, -4 }, { -4594, 10, -4 }, { -13064, 10, -4 }, { 12675, 10, -4 }, { 10406, 10, -4 }, { 1936, 10, -4 }, { 23132, 10, -4 }, { 16229, 10, -4 }, { 29197, 10, -4 }, { 33178, 10, -4 }, { 4099, 10, -3 }, { 5271, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 17, 17, 18, 18, 19, 21 }, aid2 { 29, 31, 12, 29, 31, 19, 21, 20, 22, 20, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 681, 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 "2021.10.14" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB8006000000000000000000000000001600000003C40 0000000000000001C000001E04184000000808E5D006B7D187CC140AAA0025537470D2501B7182 900DC8180874888A6822C0919197200C609400D8C8071000000000040000200000200008000040 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-(diethylamino)-5-morpholinosulfonyl-phenyl]-2-[(4-met hyl-1,2,4-triazol-3-yl)sulfanyl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-(diethylamino)-5-(4-morpholinylsulfonyl)phenyl]-2-[(4 -methyl-1,2,4-triazol-3-yl)thio]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl] -2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-[(4- methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-(diethylamino)-5-morpholin-4-ylsulfonyl-phenyl]-2-[(4 -methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-(diethylamino)-5-morpholinosulfonyl-phenyl]-2-[(4-met hyl-1,2,4-triazol-3-yl)thio]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H28N6O4S2/c1-4-24(5-2)17-7-6-15(31(27,28)25-8- 10-29-11-9-25)12-16(17)21-18(26)13-30-19-22-20-14-23(19)3/h6-7,12,14H,4-5,8-11 ,13H2,1-3H3,(H,21,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YEBZHOJWNRZTLF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 8, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "468.16134574" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H28N6O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "468.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)C1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)CSC3=NN=CN3C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)C1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)CSC3=NN=CN3C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 143, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "468.16134574" } }, count { heavy-atom 31, 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 } } }