PC-Compounds ::= { { id { id cid 54682937 }, 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 }, element { cl, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 33, 33, 34 }, aid2 { 59, 15, 42, 16, 43, 18, 44, 20, 21, 52, 24, 53, 23, 31, 58, 32, 17, 29, 30, 32, 56, 57, 15, 16, 17, 35, 15, 18, 19, 36, 37, 20, 21, 23, 38, 22, 26, 20, 24, 25, 27, 28, 25, 27, 32, 39, 40, 41, 31, 33, 45, 46, 47, 48, 49, 50, 51, 34, 34, 54, 55 }, order { single, 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 13, above 15, top 16, bottom 17, below 35, parity any, type tetrahedral }, tetrahedral { center 14, above 15, top 18, bottom 19, below 36, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 14, bottom 13, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 13, bottom 20, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 11, top 13, bottom 23, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 14, bottom 22, below 26, 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, 58, 59 }, conformers { { x { { 45053, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 71837, 10, -4 }, { 49338, 10, -4 }, { 28427, 10, -4 }, { 66822, 10, -4 }, { 14037, 10, -4 }, { 85194, 10, -4 }, { 14075, 10, -4 }, { 31854, 10, -4 }, { 5357, 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 }, { 61838, 10, -4 }, { 75998, 10, -4 }, { 8531, 10, -3 }, { 23252, 10, -4 }, { 40572, 10, -4 }, { 8531, 10, -3 }, { 14037, 10, -4 }, { 94748, 10, -4 }, { 94748, 10, -4 }, { 40726, 10, -4 }, { 63391, 10, -4 }, { 54708, 10, -4 }, { 26399, 10, -4 }, { 67171, 10, -4 }, { 58676, 10, -4 }, { 56505, 10, -4 }, { 54708, 10, -4 }, { 36692, 10, -4 }, { 68675, 10, -4 }, { 85238, 10, -4 }, { 26414, 10, -4 }, { 17919, 10, -4 }, { 2009, 10, -3 }, { 43609, 10, -4 }, { 45976, 10, -4 }, { 37534, 10, -4 }, { 22335, 10, -4 }, { 72155, 10, -4 }, { 100105, 10, -4 }, { 100105, 10, -4 }, { 0, 10, 0 }, { 5333, 10, -4 }, { 90528, 10, -4 }, { 55053, 10, -4 } }, y { { 0, 10, 0 }, { 69523, 10, -4 }, { 34523, 10, -4 }, { 68587, 10, -4 }, { 29523, 10, -4 }, { 2974, 10, -3 }, { 29177, 10, -4 }, { 59764, 10, -4 }, { 28746, 10, -4 }, { 29281, 10, -4 }, { 69869, 10, -4 }, { 44248, 10, -4 }, { 54523, 10, -4 }, { 54523, 10, -4 }, { 59523, 10, -4 }, { 44523, 10, -4 }, { 59869, 10, -4 }, { 59869, 10, -4 }, { 44523, 10, -4 }, { 39523, 10, -4 }, { 39176, 10, -4 }, { 54731, 10, -4 }, { 54731, 10, -4 }, { 39176, 10, -4 }, { 44315, 10, -4 }, { 68471, 10, -4 }, { 44315, 10, -4 }, { 603, 10, -2 }, { 74968, 10, -4 }, { 74768, 10, -4 }, { 38745, 10, -4 }, { 39281, 10, -4 }, { 54948, 10, -4 }, { 44098, 10, -4 }, { 60723, 10, -4 }, { 51464, 10, -4 }, { 62623, 10, -4 }, { 63021, 10, -4 }, { 71633, 10, -4 }, { 73804, 10, -4 }, { 65309, 10, -4 }, { 72623, 10, -4 }, { 29774, 10, -4 }, { 7392, 10, -3 }, { 665, 10, -2 }, { 80302, 10, -4 }, { 7813, 10, -3 }, { 69635, 10, -4 }, { 69363, 10, -4 }, { 77806, 10, -4 }, { 80173, 10, -4 }, { 28593, 10, -4 }, { 26015, 10, -4 }, { 58068, 10, -4 }, { 40977, 10, -4 }, { 41127, 10, -4 }, { 50448, 10, -4 }, { 25584, 10, -4 }, { 0, 10, 0 } }, style { annotation { wavy, wavy, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 16, 17, 18, 22, 22, 27, 28, 31, 33 }, aid2 { 15, 19, 3, 11, 4, 27, 28, 31, 33, 34, 34 } } } } } }, 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 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 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 '00000371E07B3C000400000000000000000000000000000000003060 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,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydr oxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochlor 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,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydr oxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochlor 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,5S,6S,12aR)-4-(dime thylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a, 5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydr oxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochlor 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,5S,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,10,11,12a -hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-car boxamide;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4S,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydr oxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochlo ride" }, { 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.ClH/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;/h4-6,12-1 4,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);1H/t12?,13?,14-,17-,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 "SVDOODSCHVSYEK-WOYDFFIASA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.1248581" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H25ClN2O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.9" }, { 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.Cl" }, { 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(C2[C@@H](C3[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.Cl" }, { 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 "496.1248581" } }, count { heavy-atom 34, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }