PC-Compound ::= { id { id cid 60190077 }, 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 }, element { o, o, o, o, 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, 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, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 29, 29, 30, 30, 32, 32, 33, 33, 34, 35, 36, 36, 37, 38, 38, 38, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44 }, aid2 { 24, 66, 28, 31, 38, 34, 43, 35, 44, 11, 39, 13, 18, 23, 19, 20, 28, 17, 22, 26, 28, 36, 67, 40, 13, 14, 15, 16, 45, 46, 17, 21, 19, 49, 50, 20, 47, 48, 18, 24, 51, 54, 55, 52, 53, 22, 25, 27, 29, 56, 57, 58, 59, 30, 60, 61, 62, 63, 31, 64, 32, 33, 31, 65, 35, 68, 34, 69, 37, 37, 39, 40, 70, 71, 72, 73, 41, 42, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 7, top 24, bottom 17, below 51, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, conformers { { x { { 81286, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 107267, 10, -4 }, { 124587, 10, -4 }, { 76286, 10, -4 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 81286, 10, -4 }, { 86286, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 48667, 10, -4 }, { 89946, 10, -4 }, { 72626, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 72626, 10, -4 }, { 98606, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 107267, 10, -4 }, { 98606, 10, -4 }, { 107267, 10, -4 }, { 115927, 10, -4 }, { 81286, 10, -4 }, { 115927, 10, -4 }, { 2, 10, 0 }, { 73196, 10, -4 }, { 89376, 10, -4 }, { 63685, 10, -4 }, { 98887, 10, -4 }, { 115927, 10, -4 }, { 133248, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 61845, 10, -4 }, { 5786, 10, -3 }, { 77995, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 5786, 10, -3 }, { 61845, 10, -4 }, { 93932, 10, -4 }, { 85961, 10, -4 }, { 70505, 10, -4 }, { 6652, 10, -3 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 81286, 10, -4 }, { 86655, 10, -4 }, { 107267, 10, -4 }, { 93237, 10, -4 }, { 121296, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 }, { 65601, 10, -4 }, { 57789, 10, -4 }, { 61769, 10, -4 }, { 100803, 10, -4 }, { 104783, 10, -4 }, { 96971, 10, -4 }, { 112827, 10, -4 }, { 121296, 10, -4 }, { 119027, 10, -4 }, { 130148, 10, -4 }, { 138617, 10, -4 }, { 136348, 10, -4 } }, y { { 44594, 10, -4 }, { -25406, 10, -4 }, { 8258, 10, -4 }, { -406, 10, -4 }, { 29594, 10, -4 }, { -50794, 10, -4 }, { 24594, 10, -4 }, { -10406, 10, -4 }, { 27642, 10, -4 }, { -25406, 10, -4 }, { -50794, 10, -4 }, { 9594, 10, -4 }, { 14594, 10, -4 }, { 14594, 10, -4 }, { 4594, 10, -4 }, { 4594, 10, -4 }, { 24594, 10, -4 }, { 29594, 10, -4 }, { -5406, 10, -4 }, { -5406, 10, -4 }, { 11547, 10, -4 }, { 19594, 10, -4 }, { 29594, 10, -4 }, { 39594, 10, -4 }, { 2027, 10, -4 }, { 37147, 10, -4 }, { 1868, 10, -3 }, { -20406, 10, -4 }, { 24594, 10, -4 }, { 874, 10, -4 }, { 9257, 10, -4 }, { 29594, 10, -4 }, { 14594, 10, -4 }, { 9594, 10, -4 }, { 24594, 10, -4 }, { -35406, 10, -4 }, { 14594, 10, -4 }, { -858, 10, -4 }, { -41284, 10, -4 }, { -41284, 10, -4 }, { -38194, 10, -4 }, { -38194, 10, -4 }, { -5406, 10, -4 }, { 24594, 10, -4 }, { 8768, 10, -4 }, { 15671, 10, -4 }, { 3518, 10, -4 }, { 1042, 10, -3 }, { 1042, 10, -3 }, { 3518, 10, -4 }, { 32694, 10, -4 }, { -11232, 10, -4 }, { -4329, 10, -4 }, { -4329, 10, -4 }, { -11232, 10, -4 }, { 34344, 10, -4 }, { 34344, 10, -4 }, { 4542, 10, -3 }, { 38518, 10, -4 }, { -2949, 10, -4 }, { 39073, 10, -4 }, { 4304, 10, -3 }, { 35221, 10, -4 }, { 2374, 10, -3 }, { -4797, 10, -4 }, { 50794, 10, -4 }, { -22306, 10, -4 }, { 35794, 10, -4 }, { 11494, 10, -4 }, { 11494, 10, -4 }, { 1691, 10, -4 }, { -651, 10, -3 }, { -3406, 10, -4 }, { -32297, 10, -4 }, { -36278, 10, -4 }, { -4409, 10, -3 }, { -4409, 10, -3 }, { -36278, 10, -4 }, { -32297, 10, -4 }, { -10775, 10, -4 }, { -8506, 10, -4 }, { -36, 10, -4 }, { 19225, 10, -4 }, { 21494, 10, -4 }, { 29964, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 9, 11, 14, 14, 18, 21, 21, 22, 25, 27, 29, 29, 30, 32, 33, 34, 35, 36, 36 }, aid2 { 11, 39, 17, 22, 40, 17, 21, 24, 22, 25, 27, 30, 31, 32, 33, 31, 35, 34, 37, 37, 39, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 97, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07FB800000000000000000000000000000162C000003C7881 00000000005801FC00001E00140800000E2CE19E0633C6F3DC1600A903A4725600828820253220 28D821BF7CDA8E77FAC4B1BB9471A86FC69FD8E967B0F0FF0FA000010A00020000400002140004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethylisoxazol -4-yl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indo le-4,4'-piperidine]-1'-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-4-isoxa zolyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1 '-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-1,2-oxa zol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]in dole-4,4'-piperidine]-1'-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-1,2-oxa zol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]i ndole-4,4'-piperidine]-1'-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(1R)-2-(3,5-dimethoxybenzyl)-N-(3,5-dimethylisoxazol-4-yl)-7 -methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-$b-carboline-4,4'-piperidine]-1 '-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C33H41N5O6/c1-20-30(21(2)44-35-20)34-32(40)37-11-9- 33(10-12-37)19-38(17-22-13-24(42-5)15-25(14-22)43-6)28(18-39)31-29(33)26-8-7-2 3(41-4)16-27(26)36(31)3/h7-8,13-16,28,39H,9-12,17-19H2,1-6H3,(H,34,40)/t28-/m0 /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "AXFMTINWSJJMCX-NDEPHWFRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 603305684, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C33H41N5O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60370854, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN(C(C4=C3C5=C(N4C)C=C(C=C5) OC)CO)CC6=CC(=CC(=C6)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4C)C=C(C =C5)OC)CO)CC6=CC(=CC(=C6)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 603305684, 10, -6 } } }, count { heavy-atom 44, 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 2 } }