PC-Compounds ::= { { id { id cid 56588636 }, 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 }, element { s, s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 3, 4, 6, 15, 15, 22, 25, 26, 8, 11, 12, 14, 9, 27, 28, 10, 29, 30, 12, 31, 32, 12, 13, 16, 33, 16, 17, 18, 34, 19, 20, 21, 35, 23, 36, 24, 37, 22, 38, 39, 25, 40, 25, 41, 42, 43, 44 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 80785, 10, -4 }, { 88691, 10, -4 }, { 90785, 10, -4 }, { 70786, 10, -4 }, { 2, 10, 0 }, { 80901, 10, -4 }, { 63301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 80901, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 8067, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72512, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 75492, 10, -4 }, { 85491, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 92052, 10, -4 }, { 9607, 10, -3 }, { 9607, 10, -3 }, { 92052, 10, -4 }, { 84837, 10, -4 }, { 76855, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 66638, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 7179, 10, -3 }, { 89077, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { -14951, 10, -4 }, { -30921, 10, -4 }, { -15066, 10, -4 }, { -14835, 10, -4 }, { 30395, 10, -4 }, { -4951, 10, -4 }, { 15395, 10, -4 }, { 187, 10, -4 }, { 10603, 10, -4 }, { 15742, 10, -4 }, { 395, 10, -4 }, { 10395, 10, -4 }, { -4605, 10, -4 }, { 10395, 10, -4 }, { -2495, 10, -3 }, { 395, 10, -4 }, { 15395, 10, -4 }, { -30734, 10, -4 }, { 25395, 10, -4 }, { 10395, 10, -4 }, { -4028, 10, -3 }, { -40395, 10, -4 }, { 30395, 10, -4 }, { 15395, 10, -4 }, { 25395, 10, -4 }, { 40395, 10, -4 }, { -565, 10, -3 }, { 1248, 10, -4 }, { 9542, 10, -4 }, { 1644, 10, -3 }, { 20532, 10, -4 }, { 2044, 10, -3 }, { -10805, 10, -4 }, { -2705, 10, -4 }, { -2875, 10, -3 }, { 28495, 10, -4 }, { 4195, 10, -4 }, { -45253, 10, -4 }, { -45453, 10, -4 }, { 36595, 10, -4 }, { 12295, 10, -4 }, { 40395, 10, -4 }, { 46595, 10, -4 }, { 40395, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 11, 11, 13, 14, 15, 17, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 15, 22, 12, 14, 12, 13, 16, 16, 18, 19, 20, 21, 23, 24, 22, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 572, 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 6 }, { 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 0 }, { 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 4 }, { 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 '00000371E07B30006000000000000000000000000001200000003C58 80000000000000B1F000001E04004000000C0CC5DE06B2C79208140AA40324624470C389B0213A 304898383E7C980C66E2E4B19B94302864C011E8E80790D0E30E20000000000000004000000000 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 "6-(4-methoxyphenyl)-1-(2-thienylsulfonyl)-3,4-dihydro-2H-1 ,5-naphthyridine" }, { 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 "6-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-3,4-dihydro-2H -1,5-naphthyridine" }, { 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 "6-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-3,4-dihydro-2< I>H-1,5-naphthyridine" }, { 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 "6-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-3,4-dihydro-2H -1,5-naphthyridine" }, { 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 "6-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-3,4-dihydro-2H -1,5-naphthyridine" }, { 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 "6-(4-methoxyphenyl)-1-(2-thienylsulfonyl)-3,4-dihydro-2H-1 ,5-naphthyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H18N2O3S2/c1-24-15-8-6-14(7-9-15)16-10-11-18-1 7(20-16)4-2-12-21(18)26(22,23)19-5-3-13-25-19/h3,5-11,13H,2,4,12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZTJWKACXTJRXAQ-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 { 36, 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 "386.07588479" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H18N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=NC3=C(C=C2)N(CCC3)S(=O)(=O)C4=CC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=NC3=C(C=C2)N(CCC3)S(=O)(=O)C4=CC=CS4" }, { 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 { 961, 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 "386.07588479" } }, count { heavy-atom 26, 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 } } }