PC-Compounds ::= { { id { id cid 54738096 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33 }, aid2 { 14, 41, 15, 42, 17, 43, 19, 20, 51, 23, 52, 22, 30, 57, 31, 16, 28, 29, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 19, 20, 22, 37, 21, 25, 19, 23, 24, 26, 27, 24, 26, 31, 38, 39, 40, 30, 32, 44, 45, 46, 47, 48, 49, 50, 33, 33, 53, 54 }, order { single, single, single, single, single, single, double, 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, 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 } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 18, bottom 17, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 22, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 21, below 25, parity clockwise, 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 }, conformers { { x { { 69338, 10, -4 }, { 60678, 10, -4 }, { 91837, 10, -4 }, { 69338, 10, -4 }, { 48427, 10, -4 }, { 86822, 10, -4 }, { 34037, 10, -4 }, { 105194, 10, -4 }, { 34075, 10, -4 }, { 51854, 10, -4 }, { 25357, 10, -4 }, { 60678, 10, -4 }, { 77998, 10, -4 }, { 69338, 10, -4 }, { 60678, 10, -4 }, { 51738, 10, -4 }, { 86938, 10, -4 }, { 77998, 10, -4 }, { 69338, 10, -4 }, { 51738, 10, -4 }, { 95998, 10, -4 }, { 42678, 10, -4 }, { 86938, 10, -4 }, { 42678, 10, -4 }, { 81838, 10, -4 }, { 95998, 10, -4 }, { 10531, 10, -3 }, { 43252, 10, -4 }, { 60572, 10, -4 }, { 10531, 10, -3 }, { 34037, 10, -4 }, { 114748, 10, -4 }, { 114748, 10, -4 }, { 68039, 10, -4 }, { 77933, 10, -4 }, { 63969, 10, -4 }, { 57149, 10, -4 }, { 87171, 10, -4 }, { 78676, 10, -4 }, { 76505, 10, -4 }, { 74707, 10, -4 }, { 56692, 10, -4 }, { 88675, 10, -4 }, { 105238, 10, -4 }, { 46414, 10, -4 }, { 37919, 10, -4 }, { 4009, 10, -3 }, { 63609, 10, -4 }, { 65976, 10, -4 }, { 57534, 10, -4 }, { 42335, 10, -4 }, { 92155, 10, -4 }, { 120105, 10, -4 }, { 120105, 10, -4 }, { 2, 10, 0 }, { 25334, 10, -4 }, { 110528, 10, -4 } }, y { { 19246, 10, -4 }, { -15754, 10, -4 }, { 1831, 10, -3 }, { -20754, 10, -4 }, { -20536, 10, -4 }, { -211, 10, -2 }, { 9488, 10, -4 }, { -2153, 10, -3 }, { -20995, 10, -4 }, { 19592, 10, -4 }, { -6029, 10, -4 }, { 4246, 10, -4 }, { 4246, 10, -4 }, { 9246, 10, -4 }, { -5754, 10, -4 }, { 9593, 10, -4 }, { 9593, 10, -4 }, { -5754, 10, -4 }, { -10754, 10, -4 }, { -111, 10, -2 }, { 4455, 10, -4 }, { 4455, 10, -4 }, { -111, 10, -2 }, { -5962, 10, -4 }, { 18195, 10, -4 }, { -5962, 10, -4 }, { 10024, 10, -4 }, { 24692, 10, -4 }, { 24492, 10, -4 }, { -11531, 10, -4 }, { -10995, 10, -4 }, { 4671, 10, -4 }, { -6179, 10, -4 }, { -4, 10, -4 }, { 12746, 10, -4 }, { 12346, 10, -4 }, { 1262, 10, -3 }, { 21357, 10, -4 }, { 23528, 10, -4 }, { 15033, 10, -4 }, { 22346, 10, -4 }, { -20503, 10, -4 }, { 23644, 10, -4 }, { 16223, 10, -4 }, { 30025, 10, -4 }, { 27854, 10, -4 }, { 19359, 10, -4 }, { 19087, 10, -4 }, { 2753, 10, -3 }, { 29897, 10, -4 }, { -21684, 10, -4 }, { -24261, 10, -4 }, { 7792, 10, -4 }, { -9299, 10, -4 }, { -9149, 10, -4 }, { 171, 10, -4 }, { -24692, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 14, 15, 16, 17, 21, 21, 26, 27, 30, 32 }, aid2 { 34, 35, 1, 2, 10, 3, 26, 27, 30, 32, 33, 33 } } } } } }, 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 { 1, 10, 3 } }, { 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 10 }, { 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 7 }, { 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 81000000000000810000001E00100800000D7CE198063206834002008802A15210028200002020 00088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000061000 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,4aS,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a- hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide" }, { 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,4aS,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a- hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S,4aS,5S,5aR,6 S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydr oxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxam ide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S,4aS,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a- hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S,4aS,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,1 0,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetrace ne-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,4aS,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a- hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12( 21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17, 25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13+,14+,17+,21-,22+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OWFJMIVZYSDULZ-RIZXEDQZSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -16, 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 "460.14818035" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H24N2O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(= O)N)N(C)C)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@@]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)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 { 202, 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 "460.14818035" } }, count { heavy-atom 33, 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 1, tautomers -1 } } }