PC-Compounds ::= { { id { id cid 45105765 }, 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 }, element { o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 40, 40, 40, 41, 41, 41 }, aid2 { 10, 68, 15, 69, 28, 73, 30, 32, 32, 33, 8, 27, 33, 74, 39, 40, 41, 11, 12, 19, 13, 20, 42, 16, 17, 24, 14, 18, 43, 15, 23, 27, 21, 25, 22, 29, 44, 18, 45, 46, 47, 48, 22, 49, 50, 21, 51, 52, 53, 54, 55, 56, 26, 57, 58, 59, 60, 61, 28, 62, 63, 28, 64, 65, 66, 67, 30, 31, 70, 71, 32, 72, 34, 35, 36, 37, 75, 38, 76, 39, 77, 39, 78, 79, 80, 81, 82, 83, 84 }, order { single, single, single, single, single, single, single, single, double, double, single, 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, 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, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 20, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 16, bottom 17, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 11, top 14, bottom 18, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 15, bottom 23, below 27, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 14, bottom 21, below 25, parity any, type tetrahedral }, tetrahedral { center 16, above 12, top 22, bottom 29, below 44, parity any, type tetrahedral }, tetrahedral { center 28, above 3, top 25, bottom 26, below 67, parity clockwise, type tetrahedral }, planar { left 7, ltop -1, lbottom 8, right 27, rtop 14, rbottom 66, parity same, type planar } }, 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 }, conformers { { x { { 84494, 10, -4 }, { 57916, 10, -4 }, { 30564, 10, -4 }, { 97091, 10, -4 }, { 114697, 10, -4 }, { 28303, 10, -4 }, { 47043, 10, -4 }, { 45383, 10, -4 }, { 2937, 10, -3 }, { 84494, 10, -4 }, { 75834, 10, -4 }, { 84494, 10, -4 }, { 67174, 10, -4 }, { 58074, 10, -4 }, { 57994, 10, -4 }, { 93957, 10, -4 }, { 75834, 10, -4 }, { 67174, 10, -4 }, { 93957, 10, -4 }, { 75995, 10, -4 }, { 67014, 10, -4 }, { 99793, 10, -4 }, { 48806, 10, -4 }, { 84494, 10, -4 }, { 48639, 10, -4 }, { 39327, 10, -4 }, { 56413, 10, -4 }, { 39243, 10, -4 }, { 97063, 10, -4 }, { 91199, 10, -4 }, { 106579, 10, -4 }, { 106596, 10, -4 }, { 36012, 10, -4 }, { 34352, 10, -4 }, { 24982, 10, -4 }, { 42062, 10, -4 }, { 23321, 10, -4 }, { 40401, 10, -4 }, { 31031, 10, -4 }, { 2, 10, 0 }, { 3708, 10, -3 }, { 83228, 10, -4 }, { 74535, 10, -4 }, { 100082, 10, -4 }, { 7982, 10, -3 }, { 71849, 10, -4 }, { 65053, 10, -4 }, { 61068, 10, -4 }, { 91446, 10, -4 }, { 9933, 10, -3 }, { 78175, 10, -4 }, { 82086, 10, -4 }, { 63041, 10, -4 }, { 71024, 10, -4 }, { 104401, 10, -4 }, { 104401, 10, -4 }, { 52888, 10, -4 }, { 44906, 10, -4 }, { 90694, 10, -4 }, { 84494, 10, -4 }, { 78294, 10, -4 }, { 44666, 10, -4 }, { 52649, 10, -4 }, { 37281, 10, -4 }, { 3321, 10, -3 }, { 61194, 10, -4 }, { 33892, 10, -4 }, { 89864, 10, -4 }, { 52523, 10, -4 }, { 86599, 10, -4 }, { 86585, 10, -4 }, { 111589, 10, -4 }, { 25206, 10, -4 }, { 50163, 10, -4 }, { 20202, 10, -4 }, { 47871, 10, -4 }, { 17511, 10, -4 }, { 45181, 10, -4 }, { 22165, 10, -4 }, { 1419, 10, -3 }, { 17835, 10, -4 }, { 41029, 10, -4 }, { 4186, 10, -3 }, { 33132, 10, -4 } }, y { { -29455, 10, -4 }, { -44939, 10, -4 }, { -39978, 10, -4 }, { 19278, 10, -4 }, { 22035, 10, -4 }, { -4184, 10, -4 }, { -1117, 10, -3 }, { -1308, 10, -4 }, { 41629, 10, -4 }, { -19455, 10, -4 }, { -24455, 10, -4 }, { -9455, 10, -4 }, { -19455, 10, -4 }, { -24523, 10, -4 }, { -34939, 10, -4 }, { -6407, 10, -4 }, { -4455, 10, -4 }, { -9455, 10, -4 }, { -22502, 10, -4 }, { -3487, 10, -3 }, { -40147, 10, -4 }, { -14455, 10, -4 }, { -18882, 10, -4 }, { 545, 10, -4 }, { -40437, 10, -4 }, { -24162, 10, -4 }, { -14662, 10, -4 }, { -35012, 10, -4 }, { 3098, 10, -4 }, { 11198, 10, -4 }, { 6171, 10, -4 }, { 16171, 10, -4 }, { 2184, 10, -4 }, { 12045, 10, -4 }, { 15538, 10, -4 }, { 18414, 10, -4 }, { 25399, 10, -4 }, { 28275, 10, -4 }, { 31768, 10, -4 }, { 45121, 10, -4 }, { 47998, 10, -4 }, { -28648, 10, -4 }, { -15205, 10, -4 }, { -5446, 10, -4 }, { 295, 10, -4 }, { 295, 10, -4 }, { -3629, 10, -4 }, { -10531, 10, -4 }, { -28171, 10, -4 }, { -25594, 10, -4 }, { -40674, 10, -4 }, { -33715, 10, -4 }, { -44907, 10, -4 }, { -44876, 10, -4 }, { -18602, 10, -4 }, { -10308, 10, -4 }, { -14216, 10, -4 }, { -14062, 10, -4 }, { 545, 10, -4 }, { 6745, 10, -4 }, { 545, 10, -4 }, { -45196, 10, -4 }, { -45165, 10, -4 }, { -18309, 10, -4 }, { -25176, 10, -4 }, { -10714, 10, -4 }, { -3188, 10, -3 }, { -32555, 10, -4 }, { -47998, 10, -4 }, { 15355, 10, -4 }, { 7057, 10, -4 }, { 2518, 10, -4 }, { -36857, 10, -4 }, { 264, 10, -3 }, { 11589, 10, -4 }, { 16249, 10, -4 }, { 27564, 10, -4 }, { 32224, 10, -4 }, { 50931, 10, -4 }, { 47287, 10, -4 }, { 39312, 10, -4 }, { 43217, 10, -4 }, { 51946, 10, -4 }, { 52778, 10, -4 } }, style { annotation { wavy, wedge-up, wavy, wedge-down, wavy, wavy, wavy, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 12, 13, 14, 15, 16, 28, 34, 34, 35, 36, 37, 38 }, aid2 { 1, 42, 24, 43, 27, 2, 29, 3, 35, 36, 37, 38, 39, 39 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 112, 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 "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { 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 "2021.05.07" }, value binary '00000371F07F38000000000000000000000000000001820000003060 C1800000000060C10000001E00180800000F5CE1980632C883620600A80235F358009200002502 001A88012864C8083432C0B59186710865880048E98798E9FC9F8800000000000000D000061000 30000180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(dimethylamino)-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13- methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cy clopenta[a]phenanthren-10-yl]methyleneamino]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(dimethylamino)-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13- methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cy clopenta[a]phenanthren-10-yl]methylideneamino]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(dimethylamino)-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3, 4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl] methylideneamino]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(dimethylamino)-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13- methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cy clopenta[a]phenanthren-10-yl]methylideneamino]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(dimethylamino)-N-[(E)-[(3R,8R,9S)-13-methyl-3,5,14-tris (oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dod ecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(dimethylamino)-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-17- (5-keto-2H-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-c yclopenta[a]phenanthren-10-yl]methyleneamino]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H43N3O6/c1-29-12-9-25-26(32(29,40)15-11-24(29) 21-16-27(37)41-18-21)10-14-31(39)17-23(36)8-13-30(25,31)19-33-34-28(38)20-4-6- 22(7-5-20)35(2)3/h4-7,16,19,23-26,36,39-40H,8-15,17-18H2,1-3H3,(H,34,38)/b33-1 9+/t23-,24?,25+,26-,29?,30?,31?,32?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ASPDGMQLJZMGJM-WZUIVOHASA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 17, 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 "565.31518610" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H43N3O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "565.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=NNC(=O) C6=CC=C(C=C6)N(C)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC12CC[C@H]3[C@H](C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CC[C@H](C5 )O)/C=N/NC(=O)C6=CC=C(C=C6)N(C)C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 132, 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 "565.31518610" } }, count { heavy-atom 41, atom-chiral 8, atom-chiral-def 3, atom-chiral-undef 5, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }