PC-Compounds ::= { { id { id cid 69966139 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 24, 25, 25, 26, 27, 28, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 36, 36, 37, 38, 38, 38, 39, 40, 40, 40 }, aid2 { 18, 50, 19, 51, 23, 24, 59, 27, 60, 26, 34, 65, 35, 41, 72, 39, 41, 73, 74, 20, 32, 33, 35, 63, 64, 38, 39, 68, 18, 19, 20, 42, 18, 21, 22, 43, 44, 23, 24, 26, 45, 25, 30, 46, 23, 27, 28, 29, 31, 28, 29, 35, 34, 47, 48, 49, 36, 52, 53, 54, 55, 56, 57, 58, 37, 37, 61, 62, 41, 66, 67, 40, 69, 70, 71 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 18, top 20, bottom 19, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 18, top 22, bottom 21, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 17, bottom 16, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 16, bottom 23, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 13, top 16, bottom 26, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 17, top 30, bottom 25, below 46, parity counterclockwise, type tetrahedral } }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 49338, 10, -4 }, { 40678, 10, -4 }, { 49338, 10, -4 }, { 28427, 10, -4 }, { 66822, 10, -4 }, { 14037, 10, -4 }, { 85194, 10, -4 }, { 14075, 10, -4 }, { 28402, 10, -4 }, { 63043, 10, -4 }, { 37062, 10, -4 }, { 50053, 10, -4 }, { 31854, 10, -4 }, { 5357, 10, -4 }, { 54383, 10, -4 }, { 40678, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 31738, 10, -4 }, { 66938, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 31738, 10, -4 }, { 75998, 10, -4 }, { 22678, 10, -4 }, { 66938, 10, -4 }, { 22678, 10, -4 }, { 75998, 10, -4 }, { 66822, 10, -4 }, { 8531, 10, -3 }, { 23252, 10, -4 }, { 40572, 10, -4 }, { 8531, 10, -3 }, { 14037, 10, -4 }, { 94748, 10, -4 }, { 94748, 10, -4 }, { 45723, 10, -4 }, { 63043, 10, -4 }, { 71703, 10, -4 }, { 37062, 10, -4 }, { 48039, 10, -4 }, { 57933, 10, -4 }, { 43969, 10, -4 }, { 37149, 10, -4 }, { 72277, 10, -4 }, { 60622, 10, -4 }, { 6675, 10, -3 }, { 73022, 10, -4 }, { 54707, 10, -4 }, { 36693, 10, -4 }, { 85238, 10, -4 }, { 2009, 10, -3 }, { 17919, 10, -4 }, { 26414, 10, -4 }, { 37534, 10, -4 }, { 45976, 10, -4 }, { 43609, 10, -4 }, { 22334, 10, -4 }, { 72155, 10, -4 }, { 100105, 10, -4 }, { 100105, 10, -4 }, { 0, 10, 0 }, { 5333, 10, -4 }, { 90528, 10, -4 }, { 49708, 10, -4 }, { 41737, 10, -4 }, { 54383, 10, -4 }, { 68603, 10, -4 }, { 77073, 10, -4 }, { 74803, 10, -4 }, { 23033, 10, -4 }, { 55422, 10, -4 }, { 44683, 10, -4 } }, y { { 10779, 10, -4 }, { 45779, 10, -4 }, { 50779, 10, -4 }, { 50561, 10, -4 }, { 51125, 10, -4 }, { 20537, 10, -4 }, { 51556, 10, -4 }, { 5102, 10, -3 }, { 90118, 10, -4 }, { 100118, 10, -4 }, { 75118, 10, -4 }, { 120519, 10, -4 }, { 10433, 10, -4 }, { 36054, 10, -4 }, { 85118, 10, -4 }, { 25779, 10, -4 }, { 25779, 10, -4 }, { 20779, 10, -4 }, { 35779, 10, -4 }, { 20432, 10, -4 }, { 20432, 10, -4 }, { 35779, 10, -4 }, { 40779, 10, -4 }, { 41126, 10, -4 }, { 25571, 10, -4 }, { 25571, 10, -4 }, { 41126, 10, -4 }, { 35987, 10, -4 }, { 35987, 10, -4 }, { 10433, 10, -4 }, { 20002, 10, -4 }, { 5333, 10, -4 }, { 5533, 10, -4 }, { 41556, 10, -4 }, { 4102, 10, -3 }, { 25354, 10, -4 }, { 36204, 10, -4 }, { 90118, 10, -4 }, { 90118, 10, -4 }, { 85118, 10, -4 }, { 85118, 10, -4 }, { 30029, 10, -4 }, { 17279, 10, -4 }, { 17679, 10, -4 }, { 17405, 10, -4 }, { 17281, 10, -4 }, { 10505, 10, -4 }, { 4233, 10, -4 }, { 10361, 10, -4 }, { 7679, 10, -4 }, { 50528, 10, -4 }, { 13802, 10, -4 }, { 10666, 10, -4 }, { 2171, 10, -4 }, { 0, 10, 0 }, { 129, 10, -4 }, { 2496, 10, -4 }, { 10938, 10, -4 }, { 51708, 10, -4 }, { 54287, 10, -4 }, { 22233, 10, -4 }, { 39324, 10, -4 }, { 39174, 10, -4 }, { 29854, 10, -4 }, { 54718, 10, -4 }, { 94868, 10, -4 }, { 94868, 10, -4 }, { 78918, 10, -4 }, { 79749, 10, -4 }, { 82018, 10, -4 }, { 90487, 10, -4 }, { 87018, 10, -4 }, { 123619, 10, -4 }, { 123619, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 17, 18, 19, 20, 21, 25, 25, 29, 31, 34, 36 }, aid2 { 42, 43, 1, 2, 13, 30, 29, 31, 34, 36, 37, 37 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 107, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 13 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07B3C000000000000000000000000000000000000003060 81000000000000810000001E00100800000D7CE19806320E83C002008802A1D218028200002020 00088881CE08C80B373E8A913284700027F611999907FEEEF4AE8000010000180000C000061000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pe ntahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide ;2-acetamidoacetic acid;hydrate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pe ntahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide ;2-acetamidoacetic acid;hydrate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S,4aR,5S,5aR,6 R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydro xy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene- 2-carboxamide;2-acetamidoacetic acid;hydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pe ntahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide ;2-acetamidoacetic acid;hydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-6-methyl-1,5,10, 11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetr acene-2-carboxamide;2-acetamidoethanoic acid;hydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pe ntahydroxy-3,12-diketo-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamid e;2-acetamidoacetic acid;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H24N2O8.C4H7NO3.H2O/c1-7-8-5-4-6-9(25)11(8)16( 26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-3(6) 5-2-4(7)8;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);2H2,1H3,(H,5,6)(H,7, 8);1H2/t7-,10+,14+,15-,17-,22-;;/m0../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QDJOIGNSWSTYDX-QFWOMMJSSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "579.20642350" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H33N3O12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "579.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O )N)N(C)C)O.CC(=O)NCC(=O)O.O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2= C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC(=O)NCC(=O)O.O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 249, 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 "579.20642350" } }, count { heavy-atom 41, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }