PC-Compound ::= { id { id cid 60194062 }, 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 }, element { s, o, o, o, o, o, 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, 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, 1, 1, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 2, 3, 7, 25, 21, 60, 18, 31, 32, 11, 12, 13, 15, 18, 16, 19, 40, 11, 12, 13, 14, 33, 34, 35, 36, 37, 38, 16, 17, 16, 21, 39, 19, 24, 20, 28, 22, 23, 41, 42, 43, 26, 45, 46, 27, 44, 47, 30, 48, 49, 50, 51, 29, 52, 53, 29, 54, 55, 31, 56, 57, 58, 31, 59, 61, 62, 63 }, order { double, double, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 8, top 21, bottom 16, below 39, 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 }, conformers { { x { { 72626, 10, -4 }, { 82626, 10, -4 }, { 62626, 10, -4 }, { 63966, 10, -4 }, { 89946, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 54503, 10, -4 }, { 89946, 10, -4 }, { 48667, 10, -4 }, { 98606, 10, -4 }, { 72626, 10, -4 }, { 98606, 10, -4 }, { 107267, 10, -4 }, { 5043, 10, -3 }, { 72626, 10, -4 }, { 107267, 10, -4 }, { 115927, 10, -4 }, { 38353, 10, -4 }, { 115927, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 2, 10, 0 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 77995, 10, -4 }, { 52577, 10, -4 }, { 98606, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 111252, 10, -4 }, { 92501, 10, -4 }, { 96486, 10, -4 }, { 103281, 10, -4 }, { 54128, 10, -4 }, { 66426, 10, -4 }, { 72626, 10, -4 }, { 78826, 10, -4 }, { 103281, 10, -4 }, { 111252, 10, -4 }, { 122033, 10, -4 }, { 118048, 10, -4 }, { 34771, 10, -4 }, { 118048, 10, -4 }, { 122033, 10, -4 }, { 37635, 10, -4 }, { 63966, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { -27671, 10, -4 }, { -27671, 10, -4 }, { -27671, 10, -4 }, { 31471, 10, -4 }, { 26471, 10, -4 }, { -4865, 10, -4 }, { -17671, 10, -4 }, { 11471, 10, -4 }, { 14518, 10, -4 }, { -3529, 10, -4 }, { -106, 10, -2 }, { -106, 10, -2 }, { 1471, 10, -4 }, { 1471, 10, -4 }, { 16471, 10, -4 }, { 11471, 10, -4 }, { -1576, 10, -4 }, { 16471, 10, -4 }, { 6471, 10, -4 }, { 11471, 10, -4 }, { 26471, 10, -4 }, { 1471, 10, -4 }, { 16471, 10, -4 }, { -11096, 10, -4 }, { -37671, 10, -4 }, { -3529, 10, -4 }, { 11471, 10, -4 }, { 5557, 10, -4 }, { 1471, 10, -4 }, { -12249, 10, -4 }, { -3866, 10, -4 }, { -13981, 10, -4 }, { -6216, 10, -4 }, { -14984, 10, -4 }, { -14984, 10, -4 }, { -6216, 10, -4 }, { -4355, 10, -4 }, { 2548, 10, -4 }, { 19571, 10, -4 }, { 20412, 10, -4 }, { 17671, 10, -4 }, { 25394, 10, -4 }, { 32297, 10, -4 }, { 21221, 10, -4 }, { 2548, 10, -4 }, { -4355, 10, -4 }, { 21221, 10, -4 }, { -16073, 10, -4 }, { -37671, 10, -4 }, { -43871, 10, -4 }, { -37671, 10, -4 }, { -8278, 10, -4 }, { -8278, 10, -4 }, { 10394, 10, -4 }, { 17297, 10, -4 }, { 10617, 10, -4 }, { -4355, 10, -4 }, { 2548, 10, -4 }, { -1792, 10, -3 }, { 37671, 10, -4 }, { -11433, 10, -4 }, { -19633, 10, -4 }, { -16529, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 14, 14, 15, 17, 17, 19, 24, 28, 30 }, aid2 { 16, 19, 16, 17, 21, 19, 24, 28, 30, 31, 31 } } } } } }, 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 { 818, 10, 0 } }, { 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 6 }, { 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 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 '00000371E07B38004000000000000000000000005801600000003C6080 00000000005801F000001E04104800000F2CE19E06B2C6F3C99602A80325725470828820212220 0899213E6C980E76F2C4F19B94702866D619D8E80798D8F38FA000000200020000400000040004 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 "cyclohexyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1 '-methylsulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3 '-azetidine]-2-yl]methanone" }, { 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 "cyclohexyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1 '-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3 '-azetidine]yl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "cyclohexyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1 '-methylsulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3 '-azetidine]-2-yl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "cyclohexyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1 '-methylsulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3 '-azetidine]-2-yl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "cyclohexyl-[(1R)-1 '-mesyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-$b-carboline-4,3 '-azetidine]-2-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C23H31N3O5S/c1-31-16-8-9-17-18(10-16)24-21-19(11-27 )26(22(28)15-6-4-3-5-7-15)14-23(20(17)21)12-25(13-23)32(2,29)30/h8-10,15,19,24 ,27H,3-7,11-14H2,1-2H3/t19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "BTRNYTXWGJLTGI-IBGZPJMESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 17, 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 { 461198442, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C23H31N3O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 46157434, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)S(=O)(=O)C)C(=O)C5CCCC C5)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)S(=O)(=O)C)C(=O)C 5CCCCC5)CO" }, { 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 { 111, 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 { 461198442, 10, -6 } } }, count { heavy-atom 32, 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 1 } }