PC-Compounds ::= { { id { id cid 176167 }, 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 }, element { o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 26, 26, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 38, 38, 39 }, aid2 { 24, 27, 8, 13, 14, 11, 12, 15, 24, 27, 56, 30, 31, 36, 21, 35, 9, 10, 40, 11, 41, 42, 12, 43, 44, 45, 46, 47, 48, 17, 19, 16, 49, 21, 50, 51, 17, 18, 20, 22, 24, 23, 52, 25, 53, 29, 26, 27, 25, 54, 55, 28, 30, 31, 32, 33, 57, 58, 34, 38, 59, 37, 60, 39, 61, 37, 62, 63, 64, 65, 66, 39, 67, 68 }, order { double, double, 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, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 34026, 10, -4 }, { 67523, 10, -4 }, { 46783, 10, -4 }, { 56103, 10, -4 }, { 49917, 10, -4 }, { 769, 10, -2 }, { 55637, 10, -4 }, { 49889, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 46318, 10, -4 }, { 62781, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 59209, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 52531, 10, -4 }, { 59405, 10, -4 }, { 2, 10, 0 }, { 44026, 10, -4 }, { 2, 10, 0 }, { 67485, 10, -4 }, { 59422, 10, -4 }, { 76942, 10, -4 }, { 42746, 10, -4 }, { 67459, 10, -4 }, { 82792, 10, -4 }, { 81041, 10, -4 }, { 36067, 10, -4 }, { 92741, 10, -4 }, { 48959, 10, -4 }, { 79941, 10, -4 }, { 39174, 10, -4 }, { 9099, 10, -3 }, { 9684, 10, -3 }, { 5403, 10, -3 }, { 39385, 10, -4 }, { 37742, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 40179, 10, -4 }, { 46112, 10, -4 }, { 66607, 10, -4 }, { 6825, 10, -3 }, { 58819, 10, -4 }, { 63035, 10, -4 }, { 64678, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 48012, 10, -4 }, { 4082, 10, -3 }, { 62431, 10, -4 }, { 77414, 10, -4 }, { 3, 10, 0 }, { 96368, 10, -4 }, { 50885, 10, -4 }, { 74035, 10, -4 }, { 81826, 10, -4 }, { 85848, 10, -4 }, { 35033, 10, -4 }, { 93531, 10, -4 }, { 103008, 10, -4 } }, y { { 41084, 10, -4 }, { 51903, 10, -4 }, { 7366, 10, -4 }, { -2115, 10, -3 }, { 49146, 10, -4 }, { 17094, 10, -4 }, { -47603, 10, -4 }, { -2139, 10, -4 }, { -9582, 10, -4 }, { -4201, 10, -4 }, { -19087, 10, -4 }, { -13707, 10, -4 }, { 10413, 10, -4 }, { 15413, 10, -4 }, { -30655, 10, -4 }, { 23461, 10, -4 }, { 20413, 10, -4 }, { 32966, 10, -4 }, { 5413, 10, -4 }, { 25413, 10, -4 }, { -38098, 10, -4 }, { 3604, 10, -3 }, { 10413, 10, -4 }, { 41066, 10, -4 }, { 20413, 10, -4 }, { 30148, 10, -4 }, { 4604, 10, -3 }, { 33211, 10, -4 }, { -36036, 10, -4 }, { 20207, 10, -4 }, { 25101, 10, -4 }, { 42333, 10, -4 }, { -43479, 10, -4 }, { 26112, 10, -4 }, { -55046, 10, -4 }, { 7568, 10, -4 }, { -52984, 10, -4 }, { 43344, 10, -4 }, { 35233, 10, -4 }, { 2475, 10, -4 }, { -4703, 10, -4 }, { -12502, 10, -4 }, { -3328, 10, -4 }, { 1995, 10, -4 }, { -19961, 10, -4 }, { -25284, 10, -4 }, { -18586, 10, -4 }, { -10786, 10, -4 }, { 15413, 10, -4 }, { -35534, 10, -4 }, { -27735, 10, -4 }, { -787, 10, -4 }, { 31613, 10, -4 }, { 7313, 10, -4 }, { 23513, 10, -4 }, { 55046, 10, -4 }, { -30142, 10, -4 }, { 1658, 10, -3 }, { 47361, 10, -4 }, { -422, 10, -2 }, { 21083, 10, -4 }, { -60939, 10, -4 }, { 5682, 10, -4 }, { 1661, 10, -4 }, { 9453, 10, -4 }, { -57598, 10, -4 }, { 48999, 10, -4 }, { 3586, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 7, 13, 13, 14, 16, 17, 19, 20, 21, 23, 26, 26, 28, 28, 29, 31, 32, 33, 34, 35, 38 }, aid2 { 13, 14, 30, 31, 21, 35, 17, 19, 16, 17, 20, 23, 25, 29, 25, 28, 30, 31, 32, 33, 34, 38, 37, 39, 37, 39 } } } } } }, 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 { 974, 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 "2021.10.14" }, value ival 4 }, { 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07FB000000000000000000000000000000162C400003C78 8100000000005801FE00001E00100000000C28C19E043EC0F3CC1000A803357754008280203102 2008D8213864D80860F2C0D591942008608420C8C9071C89C09E80000000000200000000000000 040000000000000000'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 "3-(1-methylindol-3-yl)-4-[1-[1-(2-pyridylmethyl)-4-piperid yl]indol-3-yl]pyrrole-2,5-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 "3-(1-methyl-3-indolyl)-4-[1-[1-(2-pyridinylmethyl)-4-piper idinyl]-3-indolyl]pyrrole-2,5-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 "3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperid in-4-yl]indol-3-yl]pyrrole-2,5-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 "3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperid in-4-yl]indol-3-yl]pyrrole-2,5-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 "3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperid in-4-yl]indol-3-yl]pyrrole-2,5-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 "3-(1-methylindol-3-yl)-4-[1-[1-(2-pyridylmethyl)-4-piperid yl]indol-3-yl]-3-pyrroline-2,5-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/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30 (32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8 -6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AXRCEOKUDYDWLF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 37, 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 "515.23212518" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H29N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "515.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6C CN(CC6)CC7=CC=CC=N7" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6C CN(CC6)CC7=CC=CC=N7" }, { 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 { 722, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "515.23212518" } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }