PC-Compounds ::= { { id { id cid 16757864 }, 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 }, element { cl, o, o, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 38, 38, 38, 39, 40, 40, 41, 41, 42 }, aid2 { 78, 16, 20, 13, 56, 20, 24, 23, 63, 27, 38, 25, 70, 27, 32, 33, 39, 77, 21, 34, 35, 14, 15, 19, 16, 43, 44, 18, 27, 45, 17, 46, 18, 25, 26, 29, 47, 48, 22, 49, 22, 23, 50, 51, 52, 24, 53, 31, 54, 28, 30, 55, 30, 32, 57, 58, 59, 33, 60, 61, 62, 36, 37, 64, 65, 66, 67, 68, 69, 37, 39, 40, 71, 72, 73, 41, 42, 74, 42, 75, 76 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 18, bottom 27, below 45, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 14, bottom 17, below 46, parity any, type tetrahedral }, tetrahedral { center 20, above 2, top 4, bottom 22, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 12, top 22, bottom 23, below 50, parity any, type tetrahedral }, tetrahedral { center 23, above 5, top 21, bottom 24, below 53, parity any, type tetrahedral }, tetrahedral { center 24, above 4, top 23, bottom 31, below 54, 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 }, conformers { { x { { 44351, 10, -4 }, { 4001, 10, -3 }, { 62924, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 75715, 10, -4 }, { 48878, 10, -4 }, { 84026, 10, -4 }, { 57143, 10, -4 }, { 92616, 10, -4 }, { 65769, 10, -4 }, { 2269, 10, -3 }, { 57791, 10, -4 }, { 48711, 10, -4 }, { 6671, 10, -3 }, { 48671, 10, -4 }, { 57711, 10, -4 }, { 66429, 10, -4 }, { 52925, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 57596, 10, -4 }, { 75031, 10, -4 }, { 75484, 10, -4 }, { 66198, 10, -4 }, { 42926, 10, -4 }, { 74915, 10, -4 }, { 5369, 10, -4 }, { 65917, 10, -4 }, { 83956, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 74835, 10, -4 }, { 83916, 10, -4 }, { 84488, 10, -4 }, { 74543, 10, -4 }, { 93333, 10, -4 }, { 83833, 10, -4 }, { 93291, 10, -4 }, { 42598, 10, -4 }, { 46643, 10, -4 }, { 66841, 10, -4 }, { 43307, 10, -4 }, { 51943, 10, -4 }, { 58783, 10, -4 }, { 3135, 10, -3 }, { 28059, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 80436, 10, -4 }, { 59907, 10, -4 }, { 42831, 10, -4 }, { 36727, 10, -4 }, { 43022, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 1093, 10, -3 }, { 866, 10, -3 }, { 1713, 10, -3 }, { 2825, 10, -3 }, { 3672, 10, -3 }, { 3445, 10, -3 }, { 48807, 10, -4 }, { 81513, 10, -4 }, { 89928, 10, -4 }, { 87463, 10, -4 }, { 98702, 10, -4 }, { 83737, 10, -4 }, { 98636, 10, -4 }, { 65626, 10, -4 }, { 54351, 10, -4 } }, y { { 0, 10, 0 }, { 65837, 10, -4 }, { 36735, 10, -4 }, { 65837, 10, -4 }, { 45837, 10, -4 }, { 35902, 10, -4 }, { 80909, 10, -4 }, { 51099, 10, -4 }, { 9632, 10, -3 }, { 76383, 10, -4 }, { 112547, 10, -4 }, { 35837, 10, -4 }, { 45317, 10, -4 }, { 5042, 10, -3 }, { 50698, 10, -4 }, { 60837, 10, -4 }, { 6601, 10, -3 }, { 61111, 10, -4 }, { 36581, 10, -4 }, { 60837, 10, -4 }, { 45837, 10, -4 }, { 50837, 10, -4 }, { 50837, 10, -4 }, { 60837, 10, -4 }, { 76009, 10, -4 }, { 6621, 10, -3 }, { 459, 10, -2 }, { 81109, 10, -4 }, { 36426, 10, -4 }, { 7621, 10, -3 }, { 65837, 10, -4 }, { 91522, 10, -4 }, { 81383, 10, -4 }, { 30837, 10, -4 }, { 30837, 10, -4 }, { 96903, 10, -4 }, { 91799, 10, -4 }, { 31104, 10, -4 }, { 107749, 10, -4 }, { 97188, 10, -4 }, { 113354, 10, -4 }, { 108038, 10, -4 }, { 51458, 10, -4 }, { 44576, 10, -4 }, { 44499, 10, -4 }, { 57726, 10, -4 }, { 30459, 10, -4 }, { 3455, 10, -3 }, { 67037, 10, -4 }, { 42737, 10, -4 }, { 45011, 10, -4 }, { 51913, 10, -4 }, { 44637, 10, -4 }, { 67037, 10, -4 }, { 63173, 10, -4 }, { 31318, 10, -4 }, { 42626, 10, -4 }, { 36331, 10, -4 }, { 30227, 10, -4 }, { 71206, 10, -4 }, { 68937, 10, -4 }, { 60467, 10, -4 }, { 48937, 10, -4 }, { 36206, 10, -4 }, { 27737, 10, -4 }, { 25467, 10, -4 }, { 25467, 10, -4 }, { 27737, 10, -4 }, { 36206, 10, -4 }, { 87108, 10, -4 }, { 25664, 10, -4 }, { 28129, 10, -4 }, { 36544, 10, -4 }, { 94088, 10, -4 }, { 119553, 10, -4 }, { 111179, 10, -4 }, { 118745, 10, -4 }, { 0, 10, 0 } }, style { annotation { wedge-up, wavy, wavy, aromatic, aromatic, aromatic, wedge-down, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 15, 16, 17, 17, 18, 20, 21, 23, 24, 25, 26, 28, 36, 36, 37, 39, 40, 41 }, aid2 { 3, 27, 2, 18, 25, 26, 2, 12, 5, 31, 28, 30, 30, 37, 39, 40, 41, 42, 42 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 102, 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 11 }, { 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 5 }, { 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 6 }, { 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 '00000371F07A3C000400000000000000000000000000000000003460 C1820000000000C14000001E00000800000D7CF19807320E830006008802A0D208000200002420 000888010E08C81B373682B51AA6714027E0111FB987CBECFCCEC000030000180000C000061000 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 "methyl (2S)-4-[(2S)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2- ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydro chloride" }, { 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 "(2S)-4-[[(2S)-4-(dimethylamino)-5-hydroxy-6-methyl-2-oxany l]oxy]-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxyl ic acid methyl ester;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl (2S)-4-[(2S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy- 2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxyl ate;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl (2S)-4-[(2S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7- trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl (2S)-4-[(2S)-4-(dimethylamino)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-2-ethyl-2,5, 7-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylat e;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-4-[(2S)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahyd ropyran-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-diketo-3,4-dihydro-1H-tetracene -1-carboxylic acid methyl ester;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C30H35NO10.ClH/c1-6-30(38)12-19(41-20-11-17(31(3) 4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16) 34)8-7-9-18(21)32;/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3;1H/t13 ?,17?,19?,20-,24?,25?,30+;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KTSRCTOUNGGQEI-VKZSXHDKSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "605.2027740" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H36ClNO10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "606.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O) O)OC5CC(C(C(O5)C)O)N(C)C)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC[C@@]1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C 4)O)O)O[C@@H]5CC(C(C(O5)C)O)N(C)C)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 { 163, 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 "605.2027740" } }, count { heavy-atom 42, atom-chiral 7, atom-chiral-def 2, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }