PC-Compounds ::= { { id { id cid 25817951 }, 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 }, element { s, o, 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 }, charge { { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 23, 23, 23, 24, 24, 24, 27, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 15, 18, 12, 17, 21, 22, 25, 26, 26, 28, 31, 18, 22, 23, 21, 22, 24, 25, 27, 46, 13, 19, 20, 14, 32, 33, 15, 16, 17, 18, 21, 34, 35, 36, 37, 38, 39, 40, 41, 25, 42, 43, 26, 44, 45, 28, 47, 48, 29, 30, 49, 31, 50, 51 }, order { single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 51553, 10, -4 }, { 2628, 10, -3 }, { 60203, 10, -4 }, { 866, 10, -2 }, { 89311, 10, -4 }, { 96723, 10, -4 }, { 93187, 10, -4 }, { 9228, 10, -3 }, { 69798, 10, -4 }, { 73608, 10, -4 }, { 85514, 10, -4 }, { 29499, 10, -4 }, { 39704, 10, -4 }, { 46553, 10, -4 }, { 43463, 10, -4 }, { 56553, 10, -4 }, { 33309, 10, -4 }, { 59643, 10, -4 }, { 2, 10, 0 }, { 27457, 10, -4 }, { 63403, 10, -4 }, { 76827, 10, -4 }, { 72778, 10, -4 }, { 80271, 10, -4 }, { 82534, 10, -4 }, { 9006, 10, -3 }, { 95271, 10, -4 }, { 98251, 10, -4 }, { 107725, 10, -4 }, { 10761, 10, -3 }, { 98064, 10, -4 }, { 3744, 10, -3 }, { 45003, 10, -4 }, { 35705, 10, -4 }, { 28085, 10, -4 }, { 18061, 10, -4 }, { 14111, 10, -4 }, { 21939, 10, -4 }, { 21388, 10, -4 }, { 26192, 10, -4 }, { 33527, 10, -4 }, { 7249, 10, -3 }, { 66628, 10, -4 }, { 75, 10, -1 }, { 82571, 10, -4 }, { 81313, 10, -4 }, { 95559, 10, -4 }, { 10142, 10, -3 }, { 112783, 10, -4 }, { 112583, 10, -4 }, { 9608, 10, -3 } }, y { { -5812, 10, -4 }, { -17054, 10, -4 }, { -38522, 10, -4 }, { -14937, 10, -4 }, { -4983, 10, -4 }, { -39833, 10, -4 }, { -22878, 10, -4 }, { 31676, 10, -4 }, { -9367, 10, -4 }, { -2696, 10, -3 }, { 11916, 10, -4 }, { -2696, 10, -3 }, { -29048, 10, -4 }, { -212, 10, -2 }, { -1169, 10, -3 }, { -212, 10, -2 }, { -9367, 10, -4 }, { -1169, 10, -3 }, { -30087, 10, -4 }, { -3675, 10, -3 }, { -29048, 10, -4 }, { -17054, 10, -4 }, { 179, 10, -4 }, { -34418, 10, -4 }, { 2371, 10, -4 }, { -32376, 10, -4 }, { 14108, 10, -4 }, { 23654, 10, -4 }, { 26854, 10, -4 }, { 36853, 10, -4 }, { 39833, 10, -4 }, { -3482, 10, -3 }, { -32265, 10, -4 }, { -3649, 10, -4 }, { -6028, 10, -4 }, { -24198, 10, -4 }, { -32026, 10, -4 }, { -35976, 10, -4 }, { -35484, 10, -4 }, { -42819, 10, -4 }, { -38016, 10, -4 }, { 6372, 10, -4 }, { 97, 10, -3 }, { -37683, 10, -4 }, { -40175, 10, -4 }, { 16476, 10, -4 }, { 7915, 10, -4 }, { 13317, 10, -4 }, { 23268, 10, -4 }, { 40555, 10, -4 }, { 45707, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 9, 9, 10, 10, 14, 14, 16, 16, 28, 29, 30 }, aid2 { 15, 18, 28, 31, 18, 22, 21, 22, 15, 16, 18, 21, 29, 30, 31 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 77, 10, 1 } }, { 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 8 }, { 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 5 }, { 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 '00000371E07B38004000000000000000000000000001224000002C48 0000000000005801E000001E04100000000C44E1D806338D83C004488C02A9D2D8008308806528 180888918E4CC88E663AE4F5BB9719A8ECD733F8E9E7985D124E80000000000000000000000000 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 "2-[6-[2-(2-furylmethylamino)-2-oxo-ethyl]-12,12-dimethyl-3 ,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-y l]acetate" }, { 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-[6-[2-(2-furanylmethylamino)-2-oxoethyl]-12,12-dimethyl- 3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4- yl]acetate" }, { 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 "2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-12,12-dimethyl -3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9), 2(7)-dien-4-yl]acetate" }, { 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 "2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]-12,12-dimethyl -3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4 -yl]acetate" }, { 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 "2-[6-[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethyl]-12, 12-dimethyl-3,5-bis(oxidanylidene)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7] trideca-1(9),2(7)-dien-4-yl]ethanoate" }, { 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-[6-[2-(2-furfurylamino)-2-keto-ethyl]-3,5-diketo-12,12-d imethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl ]acetate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H21N3O7S/c1-20(2)6-12-13(10-30-20)31-18-16(12) 17(27)22(9-15(25)26)19(28)23(18)8-14(24)21-7-11-4-3-5-29-11/h3-5H,6-10H2,1-2H3 ,(H,21,24)(H,25,26)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LNFHPQARNOXFQW-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 13, 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 "446.10219616" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20N3O7S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC2=C(CO1)SC3=C2C(=O)N(C(=O)N3CC(=O)NCC4=CC=CO4)CC(=O) [O-])C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC2=C(CO1)SC3=C2C(=O)N(C(=O)N3CC(=O)NCC4=CC=CO4)CC(=O) [O-])C" }, { 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 { 161, 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 "446.10219616" } }, 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 } } }