PC-Compound ::= { id { id cid 4220664 }, 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 }, element { cl, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25 }, aid2 { 26, 8, 11, 4, 5, 8, 7, 6, 9, 27, 7, 28, 29, 10, 13, 30, 11, 15, 12, 31, 32, 16, 14, 33, 34, 19, 20, 17, 35, 36, 18, 37, 21, 38, 22, 39, 40, 21, 41, 23, 42, 24, 43, 44, 25, 45, 46, 26, 47, 26, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 9, below 27, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 3, bottom 13, below 30, 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 }, conformers { { x { { 88958, 10, -4 }, { 97619, 10, -4 }, { 80298, 10, -4 }, { 70836, 10, -4 }, { 80298, 10, -4 }, { 70836, 10, -4 }, { 65, 10, -1 }, { 88958, 10, -4 }, { 88958, 10, -4 }, { 55, 10, -1 }, { 97619, 10, -4 }, { 5, 10, 0 }, { 88958, 10, -4 }, { 4, 10, 0 }, { 88798, 10, -4 }, { 106719, 10, -4 }, { 35, 10, -1 }, { 97778, 10, -4 }, { 97619, 10, -4 }, { 80298, 10, -4 }, { 106799, 10, -4 }, { 25, 10, -1 }, { 97619, 10, -4 }, { 80298, 10, -4 }, { 2, 10, 0 }, { 88958, 10, -4 }, { 79642, 10, -4 }, { 73346, 10, -4 }, { 65462, 10, -4 }, { 94328, 10, -4 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 83393, 10, -4 }, { 112052, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 97754, 10, -4 }, { 102988, 10, -4 }, { 74929, 10, -4 }, { 11218, 10, -3 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 102988, 10, -4 }, { 74929, 10, -4 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 } }, y { { -3799, 10, -3 }, { 701, 10, -3 }, { 701, 10, -3 }, { 3962, 10, -4 }, { 1701, 10, -3 }, { 20057, 10, -4 }, { 1201, 10, -3 }, { 201, 10, -3 }, { 2201, 10, -3 }, { 1201, 10, -3 }, { 1701, 10, -3 }, { 2067, 10, -3 }, { -799, 10, -3 }, { 2067, 10, -3 }, { 32425, 10, -4 }, { 22078, 10, -4 }, { 2933, 10, -3 }, { 37702, 10, -4 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { 32494, 10, -4 }, { 2933, 10, -3 }, { -2299, 10, -3 }, { -2299, 10, -3 }, { 3799, 10, -3 }, { -2799, 10, -3 }, { 23175, 10, -4 }, { 25726, 10, -4 }, { 23149, 10, -4 }, { -109, 10, -3 }, { 9889, 10, -4 }, { 5904, 10, -4 }, { 2279, 10, -3 }, { 26776, 10, -4 }, { 18549, 10, -4 }, { 14564, 10, -4 }, { 35462, 10, -4 }, { 18916, 10, -4 }, { 31451, 10, -4 }, { 35436, 10, -4 }, { 43902, 10, -4 }, { -989, 10, -3 }, { -989, 10, -3 }, { 35573, 10, -4 }, { 2721, 10, -3 }, { 23224, 10, -4 }, { -2609, 10, -3 }, { -2609, 10, -3 }, { 4109, 10, -3 }, { 4336, 10, -3 }, { 3489, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 8, 9, 9, 11, 13, 13, 15, 16, 18, 19, 20, 23, 24 }, aid2 { 6, 13, 11, 15, 16, 19, 20, 18, 21, 21, 23, 24, 26, 26 } } } } } }, 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 { 489, 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 3 }, { 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 6 }, { 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 '00000371E07B20000400000000000000000000000001000000003C6080 000000000040B14000001E02080000000C2EE19826320682000400A00320620000920800202500 1888003E0E880C262285B31B8E3828E6C81188A80790C0E00E0400000000080000080000000010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][ 1,3]benzoxazine" }, { 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 "5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][ 1,3]benzoxazine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][ 1,3]benzoxazine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][ 1,3]benzoxazine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][ 1,3]benzoxazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C22H25ClN2O/c1-2-3-4-5-8-18-15-20-19-9-6-7-10-21(19 )26-22(25(20)24-18)16-11-13-17(23)14-12-16/h6-7,9-14,20,22H,2-5,8,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "KLBPIDLYDHSJTG-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 { 63, 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 { 368165541, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H25ClN2O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 3688997, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCC1=NN2C(C1)C3=CC=CC=C3OC2C4=CC=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCC1=NN2C(C1)C3=CC=CC=C3OC2C4=CC=C(C=C4)Cl" }, { 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 { 248, 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 { 368165541, 10, -6 } } }, count { heavy-atom 26, 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 } }