PC-Compounds ::= { { id { id cid 49851326 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 15, 18, 22, 9, 12, 15, 9, 14, 22, 18, 20, 50, 31, 32, 62, 9, 10, 11, 13, 37, 12, 38, 39, 16, 17, 19, 18, 40, 14, 21, 23, 20, 41, 42, 43, 44, 45, 46, 27, 47, 24, 48, 25, 49, 28, 26, 51, 29, 52, 53, 26, 54, 55, 56, 57, 58, 59, 60, 30, 31, 32, 33, 61, 34, 35, 63, 36, 64, 36, 65, 66 }, order { double, 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, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 10, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 8, bottom 5, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 10, bottom 18, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 6, top 24, bottom 15, below 48, 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 }, conformers { { x { { 70257, 10, -4 }, { 82827, 10, -4 }, { 78635, 10, -4 }, { 83341, 10, -4 }, { 94458, 10, -4 }, { 69472, 10, -4 }, { 4321, 10, -3 }, { 99458, 10, -4 }, { 91368, 10, -4 }, { 96362, 10, -4 }, { 107549, 10, -4 }, { 86421, 10, -4 }, { 107549, 10, -4 }, { 104458, 10, -4 }, { 73245, 10, -4 }, { 101671, 10, -4 }, { 117524, 10, -4 }, { 79619, 10, -4 }, { 115639, 10, -4 }, { 66264, 10, -4 }, { 117703, 10, -4 }, { 8858, 10, -3 }, { 111308, 10, -4 }, { 56489, 10, -4 }, { 124732, 10, -4 }, { 121513, 10, -4 }, { 114593, 10, -4 }, { 92648, 10, -4 }, { 49775, 10, -4 }, { 39893, 10, -4 }, { 51822, 10, -4 }, { 35814, 10, -4 }, { 34025, 10, -4 }, { 25868, 10, -4 }, { 24079, 10, -4 }, { 2, 10, 0 }, { 84485, 10, -4 }, { 95705, 10, -4 }, { 102424, 10, -4 }, { 89938, 10, -4 }, { 96655, 10, -4 }, { 98026, 10, -4 }, { 106687, 10, -4 }, { 117957, 10, -4 }, { 123709, 10, -4 }, { 117092, 10, -4 }, { 121303, 10, -4 }, { 6211, 10, -3 }, { 11955, 10, -3 }, { 65346, 10, -4 }, { 109324, 10, -4 }, { 58828, 10, -4 }, { 51241, 10, -4 }, { 130791, 10, -4 }, { 125644, 10, -4 }, { 108929, 10, -4 }, { 119609, 10, -4 }, { 98312, 10, -4 }, { 9517, 10, -3 }, { 86984, 10, -4 }, { 57482, 10, -4 }, { 42565, 10, -4 }, { 36554, 10, -4 }, { 23339, 10, -4 }, { 20441, 10, -4 }, { 13833, 10, -4 } }, y { { 11299, 10, -4 }, { -27274, 10, -4 }, { 21875, 10, -4 }, { -544, 10, -4 }, { 1483, 10, -3 }, { -15737, 10, -4 }, { -2589, 10, -3 }, { -558, 10, -4 }, { 532, 10, -3 }, { -10004, 10, -4 }, { -6436, 10, -4 }, { -9996, 10, -4 }, { 532, 10, -3 }, { 1483, 10, -3 }, { 1756, 10, -4 }, { -14526, 10, -4 }, { -5738, 10, -4 }, { -17803, 10, -4 }, { -12314, 10, -4 }, { -5892, 10, -4 }, { 2997, 10, -4 }, { 2292, 10, -3 }, { 22678, 10, -4 }, { -3783, 10, -4 }, { 10684, 10, -4 }, { 20591, 10, -4 }, { -22259, 10, -4 }, { 32056, 10, -4 }, { -11195, 10, -4 }, { -10117, 10, -4 }, { -20923, 10, -4 }, { -19248, 10, -4 }, { -202, 10, -3 }, { -2028, 10, -3 }, { -3053, 10, -4 }, { -12183, 10, -4 }, { 10307, 10, -4 }, { -1617, 10, -3 }, { -11306, 10, -4 }, { -17734, 10, -4 }, { -10882, 10, -4 }, { -19542, 10, -4 }, { -1817, 10, -3 }, { -11923, 10, -4 }, { -5306, 10, -4 }, { 446, 10, -4 }, { -9792, 10, -4 }, { -10495, 10, -4 }, { -2921, 10, -4 }, { -20364, 10, -4 }, { 28552, 10, -4 }, { 1958, 10, -4 }, { -482, 10, -4 }, { 9372, 10, -4 }, { 25214, 10, -4 }, { -24781, 10, -4 }, { -25903, 10, -4 }, { 29534, 10, -4 }, { 3772, 10, -3 }, { 34578, 10, -4 }, { -23452, 10, -4 }, { -32056, 10, -4 }, { 3641, 10, -4 }, { -25941, 10, -4 }, { 1968, 10, -4 }, { -12823, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 12, 13, 13, 14, 20, 21, 23, 25, 29, 29, 30, 30, 32, 33, 34, 35 }, aid2 { 31, 32, 11, 37, 40, 14, 21, 23, 24, 25, 26, 26, 30, 31, 32, 33, 34, 35, 36, 36 } } } } } }, 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 { 964, 10, 0 } }, { 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 3 }, { 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 2 }, { 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 4 }, { 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 '00000371E07BB000000000000000000000000000000162C580003C60 8000000016005801F400001E00100000000E28C19E043FC0F3C99000A803357754008280203102 2008D9A1B864988860F2C091B1942008689702C8C8271889C08F80000000000200000000000000 040000000000000000'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 "(1R,4S,7S,9R)-16-acetyl-9-(1,1-dimethylallyl)-4-(1H-indol- 3-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene -3,6-dione" }, { 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 "(1R,4S,7S,9R)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methy lbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-tr iene-3,6-dione" }, { 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 "(1R,4S,7S,9R)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7 .0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione" }, { 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 "(1R,4S,7S,9R)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methy lbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-tr iene-3,6-dione" }, { 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 "(1R,4S,7S,9R)-16-ethanoyl-4-(1H-indol-3-ylmethyl)-9-(2-met hylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14- triene-3,6-dione" }, { 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 "(1R,4S,7S,9R)-16-acetyl-9-(1,1-dimethylallyl)-4-(1H-indol- 3-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene -3,6-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H30N4O3/c1-5-28(3,4)29-15-24-25(35)31-22(14-18 -16-30-21-12-8-6-10-19(18)21)26(36)33(24)27(29)32(17(2)34)23-13-9-7-11-20(23)2 9/h5-13,16,22,24,27,30H,1,14-15H2,2-4H3,(H,31,35)/t22-,24-,27-,29+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YFVVHZDKGOWDHW-WYIWCHJTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 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 "482.23179083" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H30N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "482.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)N1C2C(CC3N2C(=O)C(NC3=O)CC4=CNC5=CC=CC=C54)(C6=CC=CC =C61)C(C)(C)C=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)N1[C@@H]2[C@@](C[C@@H]3N2C(=O)[C@@H](NC3=O)CC4=CNC5= CC=CC=C54)(C6=CC=CC=C61)C(C)(C)C=C" }, { 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 { 855, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "482.23179083" } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }