PC-Compounds ::= { { id { id cid 156935 }, 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, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 33, 34, 35, 36, 36, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 46, 46, 47, 48, 49, 49, 50, 51, 51, 51, 52, 53, 53, 54, 54, 55 }, aid2 { 18, 21, 21, 22, 19, 28, 16, 78, 28, 32, 29, 41, 31, 98, 41, 46, 34, 99, 35, 100, 45, 105, 47, 48, 52, 108, 17, 39, 40, 18, 23, 27, 19, 20, 56, 24, 57, 22, 58, 21, 59, 60, 61, 33, 62, 25, 63, 64, 26, 34, 26, 65, 66, 35, 36, 67, 68, 30, 69, 31, 32, 70, 31, 71, 72, 73, 42, 74, 75, 76, 77, 37, 38, 79, 80, 81, 38, 47, 48, 82, 83, 84, 85, 86, 87, 43, 88, 89, 90, 91, 44, 92, 93, 45, 94, 95, 46, 96, 51, 97, 49, 50, 50, 53, 52, 101, 102, 103, 54, 55, 104, 55, 106, 107 }, order { single, single, single, single, single, 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, 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, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 4, top 18, bottom 23, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 15, top 20, bottom 19, below 56, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 16, bottom 24, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 17, bottom 22, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 20, bottom 2, below 61, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 33, bottom 19, below 62, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 3, top 30, bottom 5, below 69, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 6, top 31, bottom 32, below 70, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 7, top 30, bottom 29, below 73, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 5, top 42, bottom 29, below 74, parity counterclockwise, type tetrahedral }, tetrahedral { center 41, above 6, top 43, bottom 8, below 88, parity counterclockwise, type tetrahedral }, tetrahedral { center 45, above 11, top 44, bottom 46, below 96, parity clockwise, type tetrahedral }, tetrahedral { center 46, above 8, top 51, bottom 45, below 97, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108 }, conformers { { x { { 123923, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 104923, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 14141, 10, -3 }, { 141872, 10, -4 }, { 2, 10, 0 }, { 158889, 10, -4 }, { 159359, 10, -4 }, { 177735, 10, -4 }, { 106603, 10, -4 }, { 114922, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 115043, 10, -4 }, { 132924, 10, -4 }, { 124162, 10, -4 }, { 133039, 10, -4 }, { 109856, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 141526, 10, -4 }, { 141757, 10, -4 }, { 99856, 10, -4 }, { 150243, 10, -4 }, { 150359, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 15912, 10, -3 }, { 159359, 10, -4 }, { 16824, 10, -3 }, { 16836, 10, -3 }, { 2, 10, 0 }, { 177735, 10, -4 }, { 177486, 10, -4 }, { 187111, 10, -4 }, { 186985, 10, -4 }, { 111972, 10, -4 }, { 118548, 10, -4 }, { 92573, 10, -4 }, { 121369, 10, -4 }, { 117383, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 108922, 10, -4 }, { 11302, 10, -3 }, { 120282, 10, -4 }, { 128262, 10, -4 }, { 115665, 10, -4 }, { 108732, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 86182, 10, -4 }, { 83913, 10, -4 }, { 92382, 10, -4 }, { 101864, 10, -4 }, { 99808, 10, -4 }, { 93656, 10, -4 }, { 99904, 10, -4 }, { 118363, 10, -4 }, { 120632, 10, -4 }, { 112163, 10, -4 }, { 101042, 10, -4 }, { 92573, 10, -4 }, { 94842, 10, -4 }, { 45981, 10, -4 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 23291, 10, -4 }, { 2866, 10, -3 }, { 77331, 10, -4 }, { 146743, 10, -4 }, { 136539, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 177343, 10, -4 }, { 2, 10, 0 }, { 192504, 10, -4 }, { 192306, 10, -4 }, { 183105, 10, -4 } }, y { { 4302, 10, -4 }, { 4302, 10, -4 }, { 24301, 10, -4 }, { -11018, 10, -4 }, { 24301, 10, -4 }, { 4302, 10, -4 }, { -5698, 10, -4 }, { 4302, 10, -4 }, { 4158, 10, -4 }, { -3584, 10, -3 }, { 24301, 10, -4 }, { 4706, 10, -4 }, { -35983, 10, -4 }, { -36202, 10, -4 }, { 34302, 10, -4 }, { -10941, 10, -4 }, { 24301, 10, -4 }, { -5698, 10, -4 }, { 19302, 10, -4 }, { 19302, 10, -4 }, { 9302, 10, -4 }, { 9302, 10, -4 }, { -21357, 10, -4 }, { -10941, 10, -4 }, { -2639, 10, -3 }, { -20941, 10, -4 }, { -232, 10, -3 }, { 19302, 10, -4 }, { 9302, 10, -4 }, { 9302, 10, -4 }, { 4302, 10, -4 }, { 19302, 10, -4 }, { 4302, 10, -4 }, { -5842, 10, -4 }, { -2584, 10, -3 }, { -2397, 10, -4 }, { -10741, 10, -4 }, { -2074, 10, -3 }, { 39302, 10, -4 }, { 39302, 10, -4 }, { 9302, 10, -4 }, { 24301, 10, -4 }, { 19302, 10, -4 }, { 24301, 10, -4 }, { 19302, 10, -4 }, { 9302, 10, -4 }, { -5291, 10, -4 }, { -25983, 10, -4 }, { -10325, 10, -4 }, { -2074, 10, -3 }, { 4302, 10, -4 }, { -26202, 10, -4 }, { -4648, 10, -4 }, { -2074, 10, -3 }, { -9891, 10, -4 }, { 27402, 10, -4 }, { -2609, 10, -4 }, { 16202, 10, -4 }, { 18225, 10, -4 }, { 25128, 10, -4 }, { 3102, 10, -4 }, { 3102, 10, -4 }, { -20367, 10, -4 }, { -27218, 10, -4 }, { -31226, 10, -4 }, { -31041, 10, -4 }, { -155, 10, -4 }, { 3777, 10, -4 }, { 25502, 10, -4 }, { 3102, 10, -4 }, { 3475, 10, -4 }, { 10378, 10, -4 }, { 1202, 10, -4 }, { 25502, 10, -4 }, { 9671, 10, -4 }, { 1202, 10, -4 }, { -1068, 10, -4 }, { -16412, 10, -4 }, { 3803, 10, -4 }, { -2445, 10, -4 }, { -8597, 10, -4 }, { 33932, 10, -4 }, { 42402, 10, -4 }, { 44671, 10, -4 }, { 44671, 10, -4 }, { 42402, 10, -4 }, { 33932, 10, -4 }, { 3102, 10, -4 }, { 29671, 10, -4 }, { 27402, 10, -4 }, { 18932, 10, -4 }, { 18225, 10, -4 }, { 25128, 10, -4 }, { 29051, 10, -4 }, { 29051, 10, -4 }, { 16202, 10, -4 }, { 3102, 10, -4 }, { -8798, 10, -4 }, { 732, 10, -3 }, { -39001, 10, -4 }, { 9671, 10, -4 }, { 1202, 10, -4 }, { -1068, 10, -4 }, { 155, 10, -3 }, { 30502, 10, -4 }, { -23799, 10, -4 }, { -6709, 10, -4 }, { -39302, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 17, 18, 19, 21, 22, 24, 24, 26, 28, 29, 31, 32, 34, 35, 37, 41, 45, 46, 49, 49, 50, 52, 53, 54 }, aid2 { 4, 15, 1, 3, 1, 33, 26, 34, 35, 3, 6, 7, 42, 37, 38, 38, 6, 11, 51, 50, 53, 52, 54, 55, 55 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 137, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 15 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07E3C000000000000000000000000000000000000003468 D1820000000000C14000001E00000800000C7CF19807320E830006008802A05200000200002420 000888010E08C81B373682B51AA7714027E0111FB987CBECFCCEC100030000180000C200060000 308000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S, 6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-meth yl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9,11 -tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(9R,10R)-10-[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(2S,4S,5 S,6S)-4-hydroxy-5-[[(2S,5S,6S)-5-hydroxy-6-methyl-2-oxanyl]oxy]-6-methyl-2-oxa nyl]oxy]-6-methyl-2-oxanyl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H- tetracene-5,12-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(9R,10R)-10-[(2S,4S,5S, 6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hy droxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-met hyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihy dro-7H-tetracene-5,12-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S, 6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl] oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetrac ene-5,12-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-6-methyl-5-[( 2S,4S,5S,6S)-6-methyl-5-[(2S,5S,6S)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-oxidan yl-oxan-2-yl]oxy-oxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrakis(oxidanyl)-8,10-dihydr o-7H-tetracene-5,12-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S, 6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-meth yl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9,11 -tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C40H53NO14/c1-7-40(49)14-13-21-30(36(48)32-31(34( 21)46)35(47)29-20(33(32)45)9-8-10-24(29)43)39(40)55-27-15-22(41(5)6)37(18(3)51 -27)54-28-16-25(44)38(19(4)52-28)53-26-12-11-23(42)17(2)50-26/h8-10,17-19,22-2 3,25-28,37-39,42-44,46,48-49H,7,11-16H2,1-6H3/t17-,18-,19-,22-,23-,25-,26-,27- ,28-,37+,38+,39+,40+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MYQIMJTUIOIEOX-LVWNLLCFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "771.34660536" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C40H53NO14" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "771.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1(CCC2=C(C1OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)OC5CCC(C(O5)C) O)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C6=O)C=CC=C7O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC[C@]1(CCC2=C([C@H]1O[C@H]3C[C@@H]([C@@H]([C@@H](O3)C)O[C @H]4C[C@@H]([C@@H]([C@@H](O4)C)O[C@H]5CC[C@@H]([C@@H](O5)C)O)O)N(C)C)C(=C6C(=C 2O)C(=O)C7=C(C6=O)C=CC=C7O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 214, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "771.34660536" } }, count { heavy-atom 55, atom-chiral 13, atom-chiral-def 13, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }