PC-Compounds ::= { { id { id cid 70627446 }, 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, 75, 76, 77, 78, 79, 80, 81 }, element { o, o, o, o, o, o, o, o, o, o, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 35, 35, 36, 37, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 43, 43 }, aid2 { 18, 52, 20, 53, 22, 23, 61, 26, 62, 25, 33, 67, 34, 42, 81, 42, 19, 31, 32, 34, 65, 66, 40, 43, 41, 77, 78, 17, 18, 19, 44, 17, 20, 21, 45, 46, 47, 22, 23, 25, 48, 24, 29, 22, 26, 27, 28, 30, 27, 28, 34, 33, 49, 50, 51, 35, 54, 55, 56, 57, 58, 59, 60, 36, 36, 63, 64, 38, 39, 68, 69, 40, 70, 71, 41, 72, 73, 42, 74, 75, 76, 79, 80 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 17, top 19, bottom 18, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 17, top 21, bottom 20, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 15, bottom 22, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 11, top 15, bottom 25, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 16, bottom 24, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 13, top 38, bottom 42, below 74, parity any, 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, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 40678, 10, -4 }, { 71837, 10, -4 }, { 49338, 10, -4 }, { 28427, 10, -4 }, { 66822, 10, -4 }, { 14037, 10, -4 }, { 85194, 10, -4 }, { 14075, 10, -4 }, { 67741, 10, -4 }, { 59081, 10, -4 }, { 31854, 10, -4 }, { 5357, 10, -4 }, { 41761, 10, -4 }, { 331, 10, -2 }, { 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 }, { 61838, 10, -4 }, { 8531, 10, -3 }, { 23252, 10, -4 }, { 40572, 10, -4 }, { 8531, 10, -3 }, { 14037, 10, -4 }, { 94748, 10, -4 }, { 94748, 10, -4 }, { 41761, 10, -4 }, { 50421, 10, -4 }, { 41761, 10, -4 }, { 50421, 10, -4 }, { 331, 10, -2 }, { 59081, 10, -4 }, { 331, 10, -2 }, { 40743, 10, -4 }, { 57933, 10, -4 }, { 45353, 10, -4 }, { 53323, 10, -4 }, { 37149, 10, -4 }, { 56505, 10, -4 }, { 58676, 10, -4 }, { 67171, 10, -4 }, { 36693, 10, -4 }, { 68675, 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 }, { 3964, 10, -3 }, { 35655, 10, -4 }, { 52541, 10, -4 }, { 56527, 10, -4 }, { 43881, 10, -4 }, { 47866, 10, -4 }, { 45052, 10, -4 }, { 3098, 10, -3 }, { 26994, 10, -4 }, { 27731, 10, -4 }, { 3847, 10, -3 }, { 27731, 10, -4 }, { 331, 10, -2 }, { 73111, 10, -4 } }, y { { 45779, 10, -4 }, { 11715, 10, -4 }, { 50779, 10, -4 }, { 50561, 10, -4 }, { 51125, 10, -4 }, { 20537, 10, -4 }, { 51556, 10, -4 }, { 5102, 10, -3 }, { 118191, 10, -4 }, { 133191, 10, -4 }, { 10433, 10, -4 }, { 36054, 10, -4 }, { 123191, 10, -4 }, { 78191, 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 }, { 1183, 10, -3 }, { 20002, 10, -4 }, { 5333, 10, -4 }, { 5533, 10, -4 }, { 41556, 10, -4 }, { 4102, 10, -3 }, { 25354, 10, -4 }, { 36204, 10, -4 }, { 103191, 10, -4 }, { 108191, 10, -4 }, { 93191, 10, -4 }, { 118191, 10, -4 }, { 88191, 10, -4 }, { 123191, 10, -4 }, { 118191, 10, -4 }, { 17279, 10, -4 }, { 17279, 10, -4 }, { 16029, 10, -4 }, { 16029, 10, -4 }, { 17405, 10, -4 }, { 14992, 10, -4 }, { 6497, 10, -4 }, { 8669, 10, -4 }, { 50528, 10, -4 }, { 6382, 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 }, { 109017, 10, -4 }, { 102115, 10, -4 }, { 102365, 10, -4 }, { 109268, 10, -4 }, { 87365, 10, -4 }, { 94268, 10, -4 }, { 115091, 10, -4 }, { 94018, 10, -4 }, { 87115, 10, -4 }, { 75091, 10, -4 }, { 75091, 10, -4 }, { 121291, 10, -4 }, { 111991, 10, -4 }, { 121291, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 15, 16, 18, 19, 20, 24, 24, 28, 30, 33, 35, 40 }, aid2 { 44, 45, 1, 11, 2, 28, 30, 33, 35, 36, 36, 38 } } } } } }, 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 { 111, 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 8 }, { 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 8 }, { 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 '00000371F07BBC000000000000000000000000000000000000003060 81000000000000810000001E00100800000D6CC19804320E83400200A802A1D31C028200002020 00088881CE08C80B273E8A913284700027F011099907FEFEF7AE8000010000180000C000060000 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,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-penta hydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-amin o-2-(methyleneamino)hexanoic acid" }, { 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,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-penta hydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-amin o-2-(methyleneamino)hexanoic acid" }, { 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,5aS,6S,1 2aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methy l-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-amino -2-(methylideneamino)hexanoic acid" }, { 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,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-penta hydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-amin o-2-(methylideneamino)hexanoic acid" }, { 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,5aS,6S,12aR)-4-(dimethylamino)-6-methyl-1,6,10,11, 12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2 -carboxamide;6-azanyl-2-(methylideneamino)hexanoic acid" }, { 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,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-penta hydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-ami no-2-(methyleneamino)hexanoic acid" }, { 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.C7H14N2O2/c1-21(31)8-5-4-6-11(25)12(8) 16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;1-9-6(7 (10)11)4-2-3-5-8/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);6H,1-5,8H2, (H,10,11)/t9-,10-,15-,21+,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 "PIRBUWOUWFNQTB-FMZCEJRJSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "602.25879342" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H38N4O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "602.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O )N)N(C)C)O.C=NC(CCCCN)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]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C 1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C=NC(CCCCN)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 { 257, 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 "602.25879342" } }, count { heavy-atom 43, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }