PC-Compounds ::= { { id { id cid 69840441 }, 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, 85, 86, 87, 88, 89, 90 }, 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, 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, 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, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45 }, aid2 { 16, 17, 8, 9, 17, 14, 15, 20, 13, 18, 22, 16, 19, 62, 28, 32, 78, 10, 11, 16, 12, 13, 46, 14, 47, 48, 15, 49, 50, 18, 51, 52, 53, 54, 55, 56, 57, 58, 19, 59, 60, 21, 61, 23, 63, 64, 24, 65, 66, 25, 67, 68, 26, 69, 70, 27, 28, 30, 31, 29, 71, 72, 32, 33, 73, 34, 74, 75, 35, 76, 36, 77, 37, 39, 79, 41, 42, 38, 80, 38, 81, 40, 82, 83, 40, 84, 85, 43, 86, 44, 87, 45, 88, 45, 89, 90 }, 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, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 12, bottom 13, below 46, parity any, type tetrahedral }, tetrahedral { center 19, above 6, top 17, bottom 21, below 61, 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, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, conformers { { x { { 102114, 10, -4 }, { 67473, 10, -4 }, { 76133, 10, -4 }, { 84793, 10, -4 }, { 51646, 10, -4 }, { 93454, 10, -4 }, { 109202, 10, -4 }, { 84793, 10, -4 }, { 67473, 10, -4 }, { 93454, 10, -4 }, { 76133, 10, -4 }, { 66428, 10, -4 }, { 58338, 10, -4 }, { 93454, 10, -4 }, { 76133, 10, -4 }, { 93454, 10, -4 }, { 76133, 10, -4 }, { 56646, 10, -4 }, { 84793, 10, -4 }, { 84793, 10, -4 }, { 84793, 10, -4 }, { 41701, 10, -4 }, { 93454, 10, -4 }, { 93454, 10, -4 }, { 35823, 10, -4 }, { 93454, 10, -4 }, { 94484, 10, -4 }, { 102532, 10, -4 }, { 102114, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 104269, 10, -4 }, { 87806, 10, -4 }, { 102114, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 107376, 10, -4 }, { 24067, 10, -4 }, { 90912, 10, -4 }, { 100697, 10, -4 }, { 93454, 10, -4 }, { 110774, 10, -4 }, { 93454, 10, -4 }, { 110774, 10, -4 }, { 102114, 10, -4 }, { 72673, 10, -4 }, { 9956, 10, -3 }, { 95574, 10, -4 }, { 74013, 10, -4 }, { 70027, 10, -4 }, { 67076, 10, -4 }, { 72628, 10, -4 }, { 61437, 10, -4 }, { 53322, 10, -4 }, { 95574, 10, -4 }, { 9956, 10, -3 }, { 70027, 10, -4 }, { 74013, 10, -4 }, { 50982, 10, -4 }, { 58562, 10, -4 }, { 90163, 10, -4 }, { 98823, 10, -4 }, { 78688, 10, -4 }, { 82673, 10, -4 }, { 82673, 10, -4 }, { 78688, 10, -4 }, { 4341, 10, -3 }, { 36128, 10, -4 }, { 9956, 10, -3 }, { 95574, 10, -4 }, { 87348, 10, -4 }, { 91333, 10, -4 }, { 10381, 10, -3 }, { 10822, 10, -3 }, { 104234, 10, -4 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 115366, 10, -4 }, { 81739, 10, -4 }, { 36534, 10, -4 }, { 13834, 10, -4 }, { 113443, 10, -4 }, { 20423, 10, -4 }, { 86772, 10, -4 }, { 102624, 10, -4 }, { 88084, 10, -4 }, { 116144, 10, -4 }, { 88084, 10, -4 }, { 116144, 10, -4 }, { 102114, 10, -4 } }, y { { 8051, 10, -4 }, { 28051, 10, -4 }, { 13051, 10, -4 }, { -11949, 10, -4 }, { 4687, 10, -4 }, { 23051, 10, -4 }, { 4637, 10, -3 }, { 8051, 10, -4 }, { 8051, 10, -4 }, { 3051, 10, -4 }, { 3051, 10, -4 }, { -1894, 10, -4 }, { 12119, 10, -4 }, { -6949, 10, -4 }, { -6949, 10, -4 }, { 13051, 10, -4 }, { 23051, 10, -4 }, { -3973, 10, -4 }, { 28051, 10, -4 }, { -21949, 10, -4 }, { 38051, 10, -4 }, { 5732, 10, -4 }, { -26949, 10, -4 }, { 43051, 10, -4 }, { -2358, 10, -4 }, { -36949, 10, -4 }, { 52938, 10, -4 }, { 39, 10, -1 }, { -41949, 10, -4 }, { -11493, 10, -4 }, { -1312, 10, -4 }, { 55001, 10, -4 }, { 60381, 10, -4 }, { -51949, 10, -4 }, { -19583, 10, -4 }, { -9403, 10, -4 }, { 64506, 10, -4 }, { -18538, 10, -4 }, { 69887, 10, -4 }, { 71949, 10, -4 }, { -56949, 10, -4 }, { -56949, 10, -4 }, { -66949, 10, -4 }, { -66949, 10, -4 }, { -71949, 10, -4 }, { 4674, 10, -4 }, { 1975, 10, -4 }, { 8877, 10, -4 }, { 8877, 10, -4 }, { 1975, 10, -4 }, { -806, 10, -3 }, { -1894, 10, -4 }, { 17488, 10, -4 }, { 15763, 10, -4 }, { -12775, 10, -4 }, { -5872, 10, -4 }, { -5872, 10, -4 }, { -12775, 10, -4 }, { -6495, 10, -4 }, { -987, 10, -3 }, { 31151, 10, -4 }, { 26151, 10, -4 }, { -20872, 10, -4 }, { -27775, 10, -4 }, { 43877, 10, -4 }, { 36975, 10, -4 }, { 11692, 10, -4 }, { 845, 10, -3 }, { -28025, 10, -4 }, { -21123, 10, -4 }, { -35872, 10, -4 }, { -42775, 10, -4 }, { 32933, 10, -4 }, { -43025, 10, -4 }, { -36123, 10, -4 }, { -12141, 10, -4 }, { 4351, 10, -4 }, { 45701, 10, -4 }, { 59103, 10, -4 }, { -25247, 10, -4 }, { -8755, 10, -4 }, { 65784, 10, -4 }, { -23554, 10, -4 }, { 74501, 10, -4 }, { 77842, 10, -4 }, { -53849, 10, -4 }, { -53849, 10, -4 }, { -70049, 10, -4 }, { -70049, 10, -4 }, { -78149, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 19, 24, 24, 25, 25, 27, 27, 30, 31, 32, 33, 34, 34, 35, 36, 37, 39, 41, 42, 43, 44 }, aid2 { 28, 32, 3, 21, 27, 28, 30, 31, 32, 33, 35, 36, 37, 39, 41, 42, 38, 38, 40, 40, 43, 44, 45, 45 } } } } } }, 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 { 985, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 10 }, { 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 C102000000005801F400001E00100000000CA8C19E043CC0F3C99000A803357754008280203102 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-(1-benzylpyrrolidin-3-yl)-3-(1H-indol-3-ylmethyl)-9-(4-p henylbutyl)-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 "3-(1H-indol-3-ylmethyl)-9-(4-phenylbutyl)-1-[1-(phenylmeth yl)-3-pyrrolidinyl]-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-(1-benzylpyrrolidin-3-yl)-3-(1H-indol-3-ylmethyl) -9-(4-phenylbutyl)-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-(1-benzylpyrrolidin-3-yl)-3-(1H-indol-3-ylmethyl)-9-(4-p henylbutyl)-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 "3-(1H-indol-3-ylmethyl)-9-(4-phenylbutyl)-1-[1-(phenylmeth yl)pyrrolidin-3-yl]-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-(1-benzylpyrrolidin-3-yl)-3-(1H-indol-3-ylmethyl)-9-(4-p henylbutyl)-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/C38H45N5O2/c44-36-35(25-31-26-39-34-17-8-7-16-33( 31)34)40-37(45)38(43(36)32-18-22-42(28-32)27-30-14-5-2-6-15-30)19-23-41(24-20- 38)21-10-9-13-29-11-3-1-4-12-29/h1-8,11-12,14-17,26,32,35,39H,9-10,13,18-25,27 -28H2,(H,40,45)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KPUPLEGZBRQCAK-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 { 58, 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 "603.35732570" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C38H45N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "603.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CC1N2C(=O)C(NC(=O)C23CCN(CC3)CCCCC4=CC=CC=C4)CC5=CNC6 =CC=CC=C65)CC7=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(CC1N2C(=O)C(NC(=O)C23CCN(CC3)CCCCC4=CC=CC=C4)CC5=CNC6 =CC=CC=C65)CC7=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 { 717, 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 "603.35732570" } }, count { heavy-atom 45, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }