PC-Compounds ::= { { id { id cid 21926445 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 42 }, aid2 { 13, 15, 8, 15, 16, 11, 12, 17, 13, 14, 54, 26, 28, 65, 27, 29, 66, 9, 10, 13, 11, 43, 44, 12, 45, 46, 47, 48, 49, 50, 15, 18, 51, 19, 52, 53, 20, 55, 56, 21, 57, 58, 22, 59, 60, 23, 61, 62, 24, 26, 25, 27, 30, 31, 28, 32, 29, 33, 63, 64, 34, 35, 37, 67, 38, 68, 36, 69, 39, 70, 40, 71, 41, 72, 40, 73, 42, 74, 42, 75, 41, 76, 77, 78, 79 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 18, below 51, parity any, 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 }, conformers { { x { { 10061, 10, -3 }, { 65968, 10, -4 }, { 74629, 10, -4 }, { 83289, 10, -4 }, { 91949, 10, -4 }, { 107698, 10, -4 }, { 37899, 10, -4 }, { 83289, 10, -4 }, { 74629, 10, -4 }, { 91949, 10, -4 }, { 74629, 10, -4 }, { 91949, 10, -4 }, { 91949, 10, -4 }, { 83289, 10, -4 }, { 74629, 10, -4 }, { 65968, 10, -4 }, { 83289, 10, -4 }, { 83289, 10, -4 }, { 57308, 10, -4 }, { 91949, 10, -4 }, { 91949, 10, -4 }, { 48648, 10, -4 }, { 91949, 10, -4 }, { 9298, 10, -3 }, { 3957, 10, -3 }, { 101027, 10, -4 }, { 47617, 10, -4 }, { 102765, 10, -4 }, { 32892, 10, -4 }, { 10061, 10, -3 }, { 83289, 10, -4 }, { 86301, 10, -4 }, { 36464, 10, -4 }, { 105871, 10, -4 }, { 23107, 10, -4 }, { 89408, 10, -4 }, { 10061, 10, -3 }, { 83289, 10, -4 }, { 26678, 10, -4 }, { 99193, 10, -4 }, { 2, 10, 0 }, { 91949, 10, -4 }, { 72508, 10, -4 }, { 68523, 10, -4 }, { 98055, 10, -4 }, { 9407, 10, -3 }, { 68523, 10, -4 }, { 72508, 10, -4 }, { 9407, 10, -3 }, { 98055, 10, -4 }, { 88658, 10, -4 }, { 61983, 10, -4 }, { 69954, 10, -4 }, { 97319, 10, -4 }, { 77183, 10, -4 }, { 81168, 10, -4 }, { 81168, 10, -4 }, { 77183, 10, -4 }, { 61293, 10, -4 }, { 53323, 10, -4 }, { 98055, 10, -4 }, { 9407, 10, -3 }, { 102306, 10, -4 }, { 52232, 10, -4 }, { 113862, 10, -4 }, { 35397, 10, -4 }, { 105979, 10, -4 }, { 7792, 10, -3 }, { 80235, 10, -4 }, { 40604, 10, -4 }, { 111938, 10, -4 }, { 18966, 10, -4 }, { 85267, 10, -4 }, { 105979, 10, -4 }, { 7792, 10, -3 }, { 24752, 10, -4 }, { 101119, 10, -4 }, { 13933, 10, -4 }, { 91949, 10, -4 } }, y { { 551, 10, -4 }, { 20551, 10, -4 }, { 5551, 10, -4 }, { -19449, 10, -4 }, { 15551, 10, -4 }, { 3887, 10, -3 }, { -11428, 10, -4 }, { 551, 10, -4 }, { -4449, 10, -4 }, { -4449, 10, -4 }, { -14449, 10, -4 }, { -14449, 10, -4 }, { 5551, 10, -4 }, { 20551, 10, -4 }, { 15551, 10, -4 }, { 551, 10, -4 }, { -29449, 10, -4 }, { 30551, 10, -4 }, { 5551, 10, -4 }, { -34449, 10, -4 }, { 35551, 10, -4 }, { 551, 10, -4 }, { -44449, 10, -4 }, { 45438, 10, -4 }, { 4602, 10, -4 }, { 315, 10, -2 }, { -9336, 10, -4 }, { 47501, 10, -4 }, { -2841, 10, -4 }, { -49449, 10, -4 }, { -49449, 10, -4 }, { 52881, 10, -4 }, { 14108, 10, -4 }, { 57006, 10, -4 }, { -779, 10, -4 }, { 62387, 10, -4 }, { -59449, 10, -4 }, { -59449, 10, -4 }, { 1617, 10, -3 }, { 64449, 10, -4 }, { 8727, 10, -4 }, { -64449, 10, -4 }, { 1377, 10, -4 }, { -5525, 10, -4 }, { -5525, 10, -4 }, { 1377, 10, -4 }, { -13372, 10, -4 }, { -20275, 10, -4 }, { -20275, 10, -4 }, { -13372, 10, -4 }, { 23651, 10, -4 }, { -4198, 10, -4 }, { -4198, 10, -4 }, { 18651, 10, -4 }, { -28372, 10, -4 }, { -35275, 10, -4 }, { 36377, 10, -4 }, { 29475, 10, -4 }, { 10301, 10, -4 }, { 10301, 10, -4 }, { -35525, 10, -4 }, { -28623, 10, -4 }, { 25433, 10, -4 }, { -13477, 10, -4 }, { 38201, 10, -4 }, { -17101, 10, -4 }, { -46349, 10, -4 }, { -46349, 10, -4 }, { 51603, 10, -4 }, { 18722, 10, -4 }, { 58284, 10, -4 }, { -5393, 10, -4 }, { 67001, 10, -4 }, { -62549, 10, -4 }, { -62549, 10, -4 }, { 22063, 10, -4 }, { 70342, 10, -4 }, { 10005, 10, -4 }, { -70649, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 14, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, aid2 { 26, 28, 27, 29, 18, 24, 26, 25, 27, 30, 31, 28, 32, 29, 33, 34, 35, 37, 38, 36, 39, 40, 41, 40, 42, 42, 41 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 944, 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 3 }, { 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 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 "2021.05.07" }, value binary '00000371F07FB000000000000000000000000000000162C000003C78 C102000000005801FE00001E00100000000CA8C19E043CC0F3C99000A803357754008280203102 2008D9A1B864980860F2C0D1B1942008609600C8C8071C89C08E80000000000200000000000000 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 "1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(2-ph enylethyl)-1,4,9-triazaspiro[5.5]undecane-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 "2021.05.07" }, value sval "1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(2-ph enylethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-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 "1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylm ethyl)-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-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 "1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(2-ph enylethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-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 "1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(2-ph enylethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-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 "1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-phene thyl-1,4,9-triazaspiro[5.5]undecane-2,5-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/C35H37N5O2/c41-33-32(22-27-24-37-31-13-7-5-11-29( 27)31)38-34(42)35(16-20-39(21-17-35)18-14-25-8-2-1-3-9-25)40(33)19-15-26-23-36 -30-12-6-4-10-28(26)30/h1-13,23-24,32,36-37H,14-22H2,(H,38,42)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PIVQVIXPAWDLAF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 54, 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 "559.29472544" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H37N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC12C(=O)NC(C(=O)N2CCC3=CNC4=CC=CC=C43)CC5=CNC6=CC=C C=C65)CCC7=CC=CC=C7" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC12C(=O)NC(C(=O)N2CCC3=CNC4=CC=CC=C43)CC5=CNC6=CC=C C=C65)CCC7=CC=CC=C7" }, { 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 { 842, 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 "559.29472544" } }, count { heavy-atom 42, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }