PC-Compounds ::= { { id { id cid 60158890 }, 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 }, element { br, 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, 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, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 17, 18, 18, 19, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 27, 16, 20, 31, 21, 32, 20, 21, 10, 11, 35, 12, 19, 38, 16, 17, 25, 12, 15, 16, 13, 20, 21, 14, 14, 36, 37, 18, 17, 22, 23, 19, 24, 26, 27, 39, 28, 40, 29, 41, 42, 43, 44, 30, 45, 28, 46, 30, 47, 48, 33, 49, 50, 34, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, double, single, double, 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 } }, stereo { tetrahedral { center 10, above 7, top 15, bottom 12, below 16, 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 }, conformers { { x { { 93612, 10, -4 }, { 43043, 10, -4 }, { 61302, 10, -4 }, { 84886, 10, -4 }, { 78359, 10, -4 }, { 82226, 10, -4 }, { 67226, 10, -4 }, { 40443, 10, -4 }, { 53565, 10, -4 }, { 58565, 10, -4 }, { 67226, 10, -4 }, { 49905, 10, -4 }, { 58565, 10, -4 }, { 49905, 10, -4 }, { 66655, 10, -4 }, { 50475, 10, -4 }, { 63565, 10, -4 }, { 40443, 10, -4 }, { 34607, 10, -4 }, { 68962, 10, -4 }, { 77226, 10, -4 }, { 7681, 10, -3 }, { 70415, 10, -4 }, { 36369, 10, -4 }, { 47687, 10, -4 }, { 24293, 10, -4 }, { 83839, 10, -4 }, { 8062, 10, -3 }, { 26079, 10, -4 }, { 2, 10, 0 }, { 63038, 10, -4 }, { 94283, 10, -4 }, { 55378, 10, -4 }, { 96019, 10, -4 }, { 72595, 10, -4 }, { 62551, 10, -4 }, { 5458, 10, -3 }, { 35829, 10, -4 }, { 78657, 10, -4 }, { 68431, 10, -4 }, { 40067, 10, -4 }, { 42672, 10, -4 }, { 44043, 10, -4 }, { 52703, 10, -4 }, { 20711, 10, -4 }, { 84751, 10, -4 }, { 23574, 10, -4 }, { 13831, 10, -4 }, { 68864, 10, -4 }, { 66138, 10, -4 }, { 100483, 10, -4 }, { 9536, 10, -3 }, { 59363, 10, -4 }, { 50628, 10, -4 }, { 51392, 10, -4 }, { 89914, 10, -4 }, { 97096, 10, -4 }, { 102125, 10, -4 } }, y { { -21162, 10, -4 }, { -24605, 10, -4 }, { 19239, 10, -4 }, { 9391, 10, -4 }, { 16232, 10, -4 }, { -5697, 10, -4 }, { -7037, 10, -4 }, { -10084, 10, -4 }, { -27425, 10, -4 }, { -12037, 10, -4 }, { 2963, 10, -4 }, { -7037, 10, -4 }, { 7963, 10, -4 }, { 2963, 10, -4 }, { -17914, 10, -4 }, { -17914, 10, -4 }, { -27425, 10, -4 }, { 6011, 10, -4 }, { -2037, 10, -4 }, { 12811, 10, -4 }, { 2963, 10, -4 }, { -15592, 10, -4 }, { -35272, 10, -4 }, { 1553, 10, -3 }, { -35515, 10, -4 }, { -1122, 10, -4 }, { -23279, 10, -4 }, { -33185, 10, -4 }, { 16683, 10, -4 }, { 8301, 10, -4 }, { 29087, 10, -4 }, { 5971, 10, -4 }, { 35515, 10, -4 }, { -3877, 10, -4 }, { -10137, 10, -4 }, { 12713, 10, -4 }, { 12713, 10, -4 }, { -14225, 10, -4 }, { -9674, 10, -4 }, { -41146, 10, -4 }, { 20507, 10, -4 }, { -31871, 10, -4 }, { -40531, 10, -4 }, { -3916, 10, -3 }, { -6183, 10, -4 }, { -37809, 10, -4 }, { 22355, 10, -4 }, { 892, 10, -3 }, { 26967, 10, -4 }, { 34457, 10, -4 }, { 5971, 10, -4 }, { 12077, 10, -4 }, { 40265, 10, -4 }, { 395, 10, -2 }, { 30766, 10, -4 }, { -4954, 10, -4 }, { -9983, 10, -4 }, { -28, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 12, 14, 15, 15, 17, 18, 18, 19, 22, 23, 24, 26, 27, 29 }, aid2 { 12, 19, 7, 14, 18, 17, 22, 23, 19, 24, 26, 27, 28, 29, 30, 28, 30 } } } } } }, 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 { 836, 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 6 }, { 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 6 }, { 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 '00000371E07B3800001000000000000000000000000162C000003C60 8000000000005801F400001E0050000001AC88A19E0632C8F3C99400A80325F25C008280202102 24089921B864B80A60FEC8D5B197200865B600D8CA179CD9F39E80002010000200000000402000 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 "diethyl (1S)-5'-bromo-1'-methyl-2 '-oxo-spiro[4,9-dihydro-2H-pyrido[3,4-b]indole-1,3'-indoline]-3,3-dicarboxylate" }, { 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 "(1S)-5'-bromo-1'-methyl-2 '-oxospiro[4,9-dihydro-2H-pyrido[3,4-b]indole-1,3'-indole]-3,3-dicarboxylic acid diethyl ester" }, { 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 "diethyl (1S)-5'-bromo-1'-methyl-2'-oxospiro[4,9-dihydro-2H-pyrido[3,4-b]indole-1,3'-indole]-3,3-dicarboxylate" }, { 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 "diethyl (1S)-5'-bromo-1'-methyl-2 '-oxospiro[4,9-dihydro-2H-pyrido[3,4-b]indole-1,3'-indole]-3,3-dicarboxylate" }, { 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 "diethyl (1S)-5'-bromanyl-1'-methyl-2 '-oxidanylidene-spiro[4,9-dihydro-2H-pyrido[3,4-b]indole-1,3 '-indole]-3,3-dicarboxylate" }, { 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 "(1S)-5'-bromo-2'-keto-1 '-methyl-spiro[4,9-dihydro-2H-beta-carboline-1,3'-indoline]-3,3-dicarboxylic acid diethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H24BrN3O5/c1-4-33-22(31)24(23(32)34-5-2)13-16- 15-8-6-7-9-18(15)27-20(16)25(28-24)17-12-14(26)10-11-19(17)29(3)21(25)30/h6-12 ,27-28H,4-5,13H2,1-3H3/t25-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GLOQTHNWKSACLI-VWLOTQADSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "525.08993" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H24BrN3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "526.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1(CC2=C(C3(N1)C4=C(C=CC(=C4)Br)N(C3=O)C)NC5=CC=CC =C25)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1(CC2=C([C@@]3(N1)C4=C(C=CC(=C4)Br)N(C3=O)C)NC5=C C=CC=C25)C(=O)OCC" }, { 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 { 101, 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 "525.08993" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }