PC-Compounds ::= { { id { id cid 60058230 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 22, 22, 23, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 12, 40, 14, 41, 16, 45, 20, 21, 23, 53, 26, 30, 58, 13, 27, 28, 26, 54, 55, 12, 13, 14, 33, 20, 21, 16, 34, 15, 35, 17, 19, 36, 18, 37, 20, 23, 21, 26, 38, 22, 25, 39, 24, 29, 24, 30, 42, 43, 44, 46, 47, 48, 49, 50, 51, 31, 52, 32, 32, 56, 57 }, order { single, single, single, single, single, single, double, double, single, single, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 14, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 20, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 11, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 15, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 14, top 17, bottom 19, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 13, bottom 18, below 37, parity any, type tetrahedral }, tetrahedral { center 18, above 16, top 21, bottom 26, below 38, parity any, type tetrahedral }, tetrahedral { center 19, above 15, top 25, bottom 22, below 39, 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 }, conformers { { x { { 60678, 10, -4 }, { 69338, 10, -4 }, { 34037, 10, -4 }, { 69338, 10, -4 }, { 46839, 10, -4 }, { 86822, 10, -4 }, { 34075, 10, -4 }, { 105194, 10, -4 }, { 51854, 10, -4 }, { 25357, 10, -4 }, { 60678, 10, -4 }, { 60678, 10, -4 }, { 51738, 10, -4 }, { 69338, 10, -4 }, { 77998, 10, -4 }, { 42678, 10, -4 }, { 77998, 10, -4 }, { 42678, 10, -4 }, { 86938, 10, -4 }, { 69338, 10, -4 }, { 51738, 10, -4 }, { 95998, 10, -4 }, { 86938, 10, -4 }, { 95998, 10, -4 }, { 86822, 10, -4 }, { 34037, 10, -4 }, { 43252, 10, -4 }, { 60572, 10, -4 }, { 10531, 10, -3 }, { 10531, 10, -3 }, { 114748, 10, -4 }, { 114748, 10, -4 }, { 68039, 10, -4 }, { 57149, 10, -4 }, { 63969, 10, -4 }, { 77933, 10, -4 }, { 37302, 10, -4 }, { 37302, 10, -4 }, { 92277, 10, -4 }, { 57578, 10, -4 }, { 74707, 10, -4 }, { 80622, 10, -4 }, { 8675, 10, -3 }, { 93022, 10, -4 }, { 28656, 10, -4 }, { 4009, 10, -3 }, { 37919, 10, -4 }, { 46414, 10, -4 }, { 57534, 10, -4 }, { 65976, 10, -4 }, { 63609, 10, -4 }, { 105238, 10, -4 }, { 92155, 10, -4 }, { 2, 10, 0 }, { 25334, 10, -4 }, { 120105, 10, -4 }, { 120105, 10, -4 }, { 110528, 10, -4 } }, y { { 15754, 10, -4 }, { -19246, 10, -4 }, { -9488, 10, -4 }, { 20754, 10, -4 }, { 19818, 10, -4 }, { 211, 10, -2 }, { 20995, 10, -4 }, { 2153, 10, -3 }, { -19592, 10, -4 }, { 6029, 10, -4 }, { -4246, 10, -4 }, { 5754, 10, -4 }, { -9593, 10, -4 }, { -9246, 10, -4 }, { -4246, 10, -4 }, { -4455, 10, -4 }, { 5754, 10, -4 }, { 5962, 10, -4 }, { -9593, 10, -4 }, { 10754, 10, -4 }, { 111, 10, -2 }, { -4455, 10, -4 }, { 111, 10, -2 }, { 5962, 10, -4 }, { -19592, 10, -4 }, { 10995, 10, -4 }, { -24692, 10, -4 }, { -24492, 10, -4 }, { -10024, 10, -4 }, { 11531, 10, -4 }, { -4671, 10, -4 }, { 6179, 10, -4 }, { 4, 10, -4 }, { -1262, 10, -3 }, { -12346, 10, -4 }, { -12746, 10, -4 }, { -1365, 10, -4 }, { 2872, 10, -4 }, { -12745, 10, -4 }, { 21123, 10, -4 }, { -22346, 10, -4 }, { -19521, 10, -4 }, { -25792, 10, -4 }, { -19664, 10, -4 }, { -6409, 10, -4 }, { -19359, 10, -4 }, { -27854, 10, -4 }, { -30025, 10, -4 }, { -29897, 10, -4 }, { -2753, 10, -3 }, { -19087, 10, -4 }, { -16223, 10, -4 }, { 24261, 10, -4 }, { 9149, 10, -4 }, { -171, 10, -4 }, { -7792, 10, -4 }, { 9299, 10, -4 }, { 24692, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wavy, wavy, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 13, 14, 15, 16, 18, 19, 22, 22, 24, 29, 30, 31 }, aid2 { 33, 1, 9, 2, 36, 3, 26, 25, 24, 29, 30, 31, 32, 32 } } } } } }, 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 { 887, 10, 0 } }, { 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 9 }, { 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 6 }, { 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 2 }, { 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 '00000371E07B3C000000000000000000000000000000000000003060 C1000000000000C10000001E00100800000D7CE198063206834002008802A15210020200002020 000888014E08C80A373E8A911284700027F011189907FEFFF7EE8000010000180000C200069400 342000000000000000'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)-3,5,10,11,12a-pe ntahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxam ide" }, { 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)-3,5,10,11,12a-pe ntahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxam ide" }, { 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)-3,5,10,11,12a-pentahydro xy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetrace ne-2-carboxamide" }, { 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)-3,5,10,11,12a-pe ntahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxam ide" }, { 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-3,5,10, 11,12a-pentakis(oxidanyl)-1,12-bis(oxidanylidene)-3,4,4a,5,5a,6-hexahydro-2H-t etracene-2-carboxamide" }, { 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)-3,5,10,11,12a-pe ntahydroxy-1,12-diketo-6-methyl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxa mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H26N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)1 7(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,13-15,17-1 8,25-28,32H,1-3H3,(H2,23,31)/t7-,10+,13?,14+,15-,17-,18?,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 "ZTIICRHEVFONSB-GHQRYHTBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 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 "446.16891579" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H26N2O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.4" }, { 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(C(C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)C(=O)N) O)N(C)C)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(C(C(=O)[C@]3(C(=O)C2=C (C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)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 { 182, 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 "446.16891579" } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 6, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }