PC-Compounds ::= { { id { id cid 24892673 }, 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 }, element { s, s, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 4, 5, 6, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 21, 21, 21, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31 }, aid2 { 15, 18, 7, 8, 22, 24, 19, 25, 19, 20, 23, 14, 16, 19, 18, 23, 38, 20, 43, 44, 13, 15, 17, 14, 32, 33, 34, 35, 16, 36, 37, 18, 20, 22, 23, 39, 40, 41, 42, 26, 27, 30, 45, 46, 28, 47, 29, 48, 31, 49, 31, 50, 51, 52, 53, 54 }, order { single, single, double, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 81424, 10, -4 }, { 12726, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 94315, 10, -4 }, { 9726, 10, -3 }, { 12726, 10, -3 }, { 12726, 10, -3 }, { 54641, 10, -4 }, { 9726, 10, -3 }, { 77852, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 8726, 10, -3 }, { 45981, 10, -4 }, { 8453, 10, -3 }, { 11226, 10, -3 }, { 11726, 10, -3 }, { 10226, 10, -3 }, { 13726, 10, -3 }, { 2866, 10, -3 }, { 14226, 10, -3 }, { 14226, 10, -3 }, { 15226, 10, -3 }, { 15226, 10, -3 }, { 2, 10, 0 }, { 15726, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 10036, 10, -3 }, { 118086, 10, -4 }, { 111183, 10, -4 }, { 111434, 10, -4 }, { 118336, 10, -4 }, { 79778, 10, -4 }, { 71785, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 13916, 10, -3 }, { 13916, 10, -3 }, { 15536, 10, -3 }, { 15536, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 16346, 10, -3 } }, y { { -9831, 10, -4 }, { -19105, 10, -4 }, { -6784, 10, -4 }, { -21784, 10, -4 }, { 17831, 10, -4 }, { -19105, 10, -4 }, { -29105, 10, -4 }, { -9105, 10, -4 }, { -6784, 10, -4 }, { -1784, 10, -4 }, { 23211, 10, -4 }, { 3216, 10, -4 }, { 8216, 10, -4 }, { 3216, 10, -4 }, { -6784, 10, -4 }, { -11784, 10, -4 }, { 6263, 10, -4 }, { -1784, 10, -4 }, { -11784, 10, -4 }, { 15768, 10, -4 }, { -10444, 10, -4 }, { -19105, 10, -4 }, { -10444, 10, -4 }, { -19105, 10, -4 }, { -11784, 10, -4 }, { -27765, 10, -4 }, { -10444, 10, -4 }, { -27765, 10, -4 }, { -10444, 10, -4 }, { -6784, 10, -4 }, { -19105, 10, -4 }, { 12965, 10, -4 }, { 12965, 10, -4 }, { 9042, 10, -4 }, { 2139, 10, -4 }, { -16534, 10, -4 }, { -16534, 10, -4 }, { 3585, 10, -4 }, { -8324, 10, -4 }, { -4339, 10, -4 }, { -21225, 10, -4 }, { -2521, 10, -3 }, { 29105, 10, -4 }, { 21933, 10, -4 }, { -16534, 10, -4 }, { -16534, 10, -4 }, { -33134, 10, -4 }, { -5075, 10, -4 }, { -33134, 10, -4 }, { -5075, 10, -4 }, { -1415, 10, -4 }, { -3684, 10, -4 }, { -12154, 10, -4 }, { -19105, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 12, 12, 17, 24, 24, 26, 27, 28, 29 }, aid2 { 15, 18, 15, 17, 18, 26, 27, 28, 29, 31, 31 } } } } } }, 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 { 778, 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 2 }, { 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 8 }, { 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 '00000371E07B38006000000000000000000000000001200000003C40 0000000000005801C000001E04100000000C00E5D806B28983C0040A8C0221525870C300806508 190888190844C808203AE0D5918C2188609600E8C9471801000E80000000000000000000000000 000000000000000000'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 "ethyl 2-[3-(benzenesulfonyl)propanoylamino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c ]pyridine-6-carboxylate" }, { 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 "2-[[3-(benzenesulfonyl)-1-oxopropyl]amino]-3-carbamoyl-5,7 -dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid ethyl ester" }, { 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 "ethyl 2-[3-(benzenesulfonyl)propanoylamino]-3-carbamoyl-5,7-dihydro-4H-thien o[2,3-c]pyridine-6-carboxylate" }, { 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 "ethyl 2-[3-(benzenesulfonyl)propanoylamino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c ]pyridine-6-carboxylate" }, { 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 "ethyl 3-aminocarbonyl-2-[3-(phenylsulfonyl)propanoylamino]-5,7-dihydro-4H-thieno[2, 3-c]pyridine-6-carboxylate" }, { 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 "2-(3-besylpropanoylamino)-3-carbamoyl-5,7-dihydro-4H-thien o[2,3-c]pyridine-6-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23N3O6S2/c1-2-29-20(26)23-10-8-14-15(12-23)30 -19(17(14)18(21)25)22-16(24)9-11-31(27,28)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,( H2,21,25)(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VWNJHDDFUZDFRV-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 { 15, 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 "465.10282781" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N3O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)N1CCC2=C(C1)SC(=C2C(=O)N)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 "CCOC(=O)N1CCC2=C(C1)SC(=C2C(=O)N)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 { 173, 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 "465.10282781" } }, 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 } } }