PC-Compound ::= { id { id cid 60189724 }, 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 }, element { f, o, o, o, o, o, n, 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, 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, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 27, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 38, 39, 39, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 43, 24, 64, 25, 28, 31, 36, 12, 37, 15, 19, 25, 20, 21, 28, 18, 23, 27, 25, 32, 63, 28, 33, 65, 38, 14, 15, 16, 17, 18, 22, 44, 45, 20, 48, 49, 21, 46, 47, 19, 24, 50, 53, 54, 51, 52, 23, 26, 29, 55, 56, 30, 57, 58, 59, 60, 31, 61, 31, 62, 34, 35, 37, 38, 39, 66, 40, 67, 68, 69, 70, 41, 42, 43, 71, 43, 72, 73, 74, 75, 76, 77, 78 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 7, top 24, bottom 18, below 50, 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 }, conformers { { x { { 133248, 10, -4 }, { 63966, 10, -4 }, { 89946, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 76286, 10, -4 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 98606, 10, -4 }, { 81286, 10, -4 }, { 86286, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 81286, 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 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 72626, 10, -4 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 107267, 10, -4 }, { 81286, 10, -4 }, { 107267, 10, -4 }, { 115927, 10, -4 }, { 2, 10, 0 }, { 73196, 10, -4 }, { 89376, 10, -4 }, { 115927, 10, -4 }, { 124587, 10, -4 }, { 63685, 10, -4 }, { 98887, 10, -4 }, { 124587, 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 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 98606, 10, -4 }, { 63966, 10, -4 }, { 86655, 10, -4 }, { 101897, 10, -4 }, { 115927, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 }, { 115927, 10, -4 }, { 129957, 10, -4 }, { 65601, 10, -4 }, { 57789, 10, -4 }, { 61769, 10, -4 }, { 100803, 10, -4 }, { 104783, 10, -4 }, { 96971, 10, -4 } }, y { { 44594, 10, -4 }, { 44594, 10, -4 }, { 39594, 10, -4 }, { -25406, 10, -4 }, { 8258, 10, -4 }, { -50794, 10, -4 }, { 24594, 10, -4 }, { -10406, 10, -4 }, { 27642, 10, -4 }, { 24594, 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 }, { 39594, 10, -4 }, { 29594, 10, -4 }, { 2027, 10, -4 }, { 37147, 10, -4 }, { -20406, 10, -4 }, { 1868, 10, -3 }, { 874, 10, -4 }, { 9257, 10, -4 }, { 29594, 10, -4 }, { -35406, 10, -4 }, { 39594, 10, -4 }, { 24594, 10, -4 }, { -858, 10, -4 }, { -41284, 10, -4 }, { -41284, 10, -4 }, { 44594, 10, -4 }, { 29594, 10, -4 }, { -38194, 10, -4 }, { -38194, 10, -4 }, { 39594, 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 }, { 38518, 10, -4 }, { 4542, 10, -3 }, { -2949, 10, -4 }, { 39073, 10, -4 }, { 4304, 10, -3 }, { 35221, 10, -4 }, { 2374, 10, -3 }, { -4797, 10, -4 }, { 18394, 10, -4 }, { 50794, 10, -4 }, { -22306, 10, -4 }, { 42694, 10, -4 }, { 18394, 10, -4 }, { 1691, 10, -4 }, { -651, 10, -3 }, { -3406, 10, -4 }, { 50794, 10, -4 }, { 26494, 10, -4 }, { -32297, 10, -4 }, { -36278, 10, -4 }, { -4409, 10, -3 }, { -4409, 10, -3 }, { -36278, 10, -4 }, { -32297, 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, 12, 14, 14, 19, 22, 22, 23, 26, 29, 30, 32, 32, 33, 33, 34, 35, 39, 40 }, aid2 { 12, 37, 18, 23, 38, 18, 22, 24, 23, 26, 29, 30, 31, 31, 34, 35, 37, 38, 39, 40, 43, 43 } } } } } }, 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 { 101, 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 7 }, { 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 3 }, { 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 4 }, { 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 '00000371F07BB900000000000000000000000000000162C000003C7881 00000000005801FC00001F00140800000E2CE19E0E33C6F3DC1600A903A4725600828820253220 28D821BF7CDA8E76FAC4B1BB9471A86ED69BD8E96790D0F30FA000000200020000400000040004 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)-N1 '-(3,5-dimethylisoxazol-4-yl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy- 9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1 ',2-dicarboxamide" }, { 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)-N1 '-(3,5-dimethyl-4-isoxazolyl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy- 9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1 ',2-dicarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(1R)-1-N '-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-meth oxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1 ',2-dicarboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(1R)-N1 '-(3,5-dimethyl-1,2-oxazol-4-yl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-metho xy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1 ',2-dicarboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(1R)-N-(3,5-dimethylisoxazol-4-yl)-N '-(4-fluorophenyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-$b-carbolin e-4,4'-piperidine]-1',2-dicarboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C31H35FN6O5/c1-18-27(19(2)43-35-18)34-29(40)37-13-1 1-31(12-14-37)17-38(30(41)33-21-7-5-20(32)6-8-21)25(16-39)28-26(31)23-10-9-22( 42-4)15-24(23)36(28)3/h5-10,15,25,39H,11-14,16-17H2,1-4H3,(H,33,41)(H,34,40)/t 25-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "UJHMBSRJMYXUMX-VWLOTQADSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 26, 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 { 590265296, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C31H35FN6O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 590645203, 10, -6 } }, { 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)C(=O)NC6=CC=C(C=C6)F" }, { 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)C(=O)NC6=CC=C(C=C6)F" }, { 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 { 125, 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 { 590265296, 10, -6 } } }, count { heavy-atom 43, 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 4 } }