PC-Compound ::= { id { id cid 3571021 }, 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 }, element { br, o, o, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 34, 34 }, aid2 { 24, 7, 16, 31, 34, 33, 34, 6, 7, 13, 18, 8, 9, 11, 35, 36, 12, 37, 38, 11, 12, 17, 39, 40, 41, 42, 43, 14, 15, 44, 18, 45, 46, 16, 19, 20, 22, 23, 21, 24, 47, 25, 48, 26, 27, 28, 49, 29, 50, 25, 51, 31, 52, 32, 53, 30, 54, 30, 55, 56, 33, 33, 57, 58, 59 }, order { single, single, single, single, single, single, 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, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 15, below 44, 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 }, conformers { { x { { 93488, 10, -4 }, { 93368, 10, -4 }, { 29078, 10, -4 }, { 2103, 10, -3 }, { 76047, 10, -4 }, { 66585, 10, -4 }, { 84707, 10, -4 }, { 93368, 10, -4 }, { 76047, 10, -4 }, { 84707, 10, -4 }, { 93368, 10, -4 }, { 76047, 10, -4 }, { 76047, 10, -4 }, { 66585, 10, -4 }, { 84707, 10, -4 }, { 93368, 10, -4 }, { 84707, 10, -4 }, { 60749, 10, -4 }, { 84547, 10, -4 }, { 102468, 10, -4 }, { 50749, 10, -4 }, { 76047, 10, -4 }, { 93368, 10, -4 }, { 93527, 10, -4 }, { 102548, 10, -4 }, { 45749, 10, -4 }, { 45749, 10, -4 }, { 76047, 10, -4 }, { 93368, 10, -4 }, { 84707, 10, -4 }, { 35749, 10, -4 }, { 35749, 10, -4 }, { 30749, 10, -4 }, { 2, 10, 0 }, { 99473, 10, -4 }, { 95488, 10, -4 }, { 73926, 10, -4 }, { 69941, 10, -4 }, { 90077, 10, -4 }, { 95488, 10, -4 }, { 99473, 10, -4 }, { 69941, 10, -4 }, { 73926, 10, -4 }, { 75391, 10, -4 }, { 69095, 10, -4 }, { 61211, 10, -4 }, { 79142, 10, -4 }, { 107801, 10, -4 }, { 70678, 10, -4 }, { 98737, 10, -4 }, { 107929, 10, -4 }, { 48849, 10, -4 }, { 48849, 10, -4 }, { 70678, 10, -4 }, { 98737, 10, -4 }, { 84707, 10, -4 }, { 32649, 10, -4 }, { 18082, 10, -4 }, { 13935, 10, -4 } }, y { { 47846, 10, -4 }, { 7154, 10, -4 }, { 28184, 10, -4 }, { 14246, 10, -4 }, { 7154, 10, -4 }, { 4106, 10, -4 }, { 2154, 10, -4 }, { -2846, 10, -4 }, { -2846, 10, -4 }, { -17846, 10, -4 }, { -12846, 10, -4 }, { -12846, 10, -4 }, { 17154, 10, -4 }, { 20201, 10, -4 }, { 22154, 10, -4 }, { 17154, 10, -4 }, { -27846, 10, -4 }, { 12154, 10, -4 }, { 32569, 10, -4 }, { 22222, 10, -4 }, { 12154, 10, -4 }, { -32846, 10, -4 }, { -32846, 10, -4 }, { 37846, 10, -4 }, { 32638, 10, -4 }, { 20814, 10, -4 }, { 3493, 10, -4 }, { -42846, 10, -4 }, { -42846, 10, -4 }, { -47846, 10, -4 }, { 20814, 10, -4 }, { 3493, 10, -4 }, { 12154, 10, -4 }, { 24133, 10, -4 }, { -3923, 10, -4 }, { 298, 10, -3 }, { 298, 10, -3 }, { -3923, 10, -4 }, { -20946, 10, -4 }, { -18672, 10, -4 }, { -1177, 10, -3 }, { -1177, 10, -3 }, { -18672, 10, -4 }, { 23319, 10, -4 }, { 2587, 10, -3 }, { 23293, 10, -4 }, { 35606, 10, -4 }, { 1906, 10, -3 }, { -29746, 10, -4 }, { -29746, 10, -4 }, { 35718, 10, -4 }, { 26183, 10, -4 }, { -1876, 10, -4 }, { -45946, 10, -4 }, { -45946, 10, -4 }, { -54046, 10, -4 }, { -1876, 10, -4 }, { 30029, 10, -4 }, { 22846, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 15, 15, 16, 17, 17, 19, 20, 21, 21, 22, 23, 24, 26, 27, 28, 29, 31, 32 }, aid2 { 14, 16, 19, 20, 22, 23, 24, 25, 26, 27, 28, 29, 25, 31, 32, 30, 30, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 778, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B30000010000000000000000000000001220000003C60C1 820000000048B15000001E0048000001AD2CC19807300E82000400A00320620000920800202004 1888003E8CB81D26A284B11BAE382AE6C8118EAA1790C0F00EA010011000084000502002200010 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(1,3-benzodioxol-5-yl)-9-bromo-4 '-phenyl-spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(1,3-benzodioxol-5-yl)-9-bromo-4 '-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(1,3-benzodioxol-5-yl)-9-bromo-4 '-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(1,3-benzodioxol-5-yl)-9-bromanyl-4 '-phenyl-spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(1,3-benzodioxol-5-yl)-9-bromo-4 '-phenyl-spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C28H25BrN2O3/c29-21-7-9-25-22(15-21)24-16-23(20-6-8 -26-27(14-20)33-17-32-26)30-31(24)28(34-25)12-10-19(11-13-28)18-4-2-1-3-5-18/h 1-9,14-15,19,24H,10-13,16-17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "DPAHBPPZKIIBBC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 66, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 516104855, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C28H25BrN2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 5174137, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CC2(CCC1C3=CC=CC=C3)N4C(CC(=N4)C5=CC6=C(C=C5)OCO6)C7=C(O2) C=CC(=C7)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CC2(CCC1C3=CC=CC=C3)N4C(CC(=N4)C5=CC6=C(C=C5)OCO6)C7=C(O2) C=CC(=C7)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 433, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 516104855, 10, -6 } } }, count { heavy-atom 34, 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 } }