PC-Compound ::= { id { id cid 3562044 }, 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 }, element { cl, cl, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 28, 29, 14, 21, 34, 20, 13, 18, 20, 11, 19, 49, 9, 10, 15, 16, 11, 38, 39, 14, 40, 41, 12, 13, 14, 17, 42, 43, 44, 45, 46, 47, 48, 21, 23, 19, 22, 24, 25, 28, 26, 50, 29, 51, 27, 52, 31, 53, 54, 27, 55, 56, 30, 30, 57, 32, 33, 35, 58, 36, 59, 60, 61, 62, 37, 63, 37, 64, 65 }, order { single, single, double, single, single, double, single, single, 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, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 12, bottom 17, below 42, 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, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 22961, 10, -4 }, { 54172, 10, -4 }, { 42852, 10, -4 }, { 28262, 10, -4 }, { 60289, 10, -4 }, { 61583, 10, -4 }, { 56583, 10, -4 }, { 3007, 10, -3 }, { 40047, 10, -4 }, { 27753, 10, -4 }, { 47573, 10, -4 }, { 45348, 10, -4 }, { 51583, 10, -4 }, { 35443, 10, -4 }, { 2033, 10, -3 }, { 2716, 10, -3 }, { 47244, 10, -4 }, { 67818, 10, -4 }, { 65592, 10, -4 }, { 65922, 10, -4 }, { 37272, 10, -4 }, { 77723, 10, -4 }, { 52877, 10, -4 }, { 73118, 10, -4 }, { 75894, 10, -4 }, { 85413, 10, -4 }, { 83095, 10, -4 }, { 32933, 10, -4 }, { 48539, 10, -4 }, { 38566, 10, -4 }, { 80233, 10, -4 }, { 90205, 10, -4 }, { 746, 10, -2 }, { 2, 10, 0 }, { 94544, 10, -4 }, { 78938, 10, -4 }, { 8891, 10, -3 }, { 37276, 10, -4 }, { 45037, 10, -4 }, { 24416, 10, -4 }, { 22033, 10, -4 }, { 54882, 10, -4 }, { 18927, 10, -4 }, { 14291, 10, -4 }, { 21733, 10, -4 }, { 21228, 10, -4 }, { 25355, 10, -4 }, { 33091, 10, -4 }, { 56583, 10, -4 }, { 79032, 10, -4 }, { 5906, 10, -3 }, { 71668, 10, -4 }, { 75276, 10, -4 }, { 81862, 10, -4 }, { 9133, 10, -3 }, { 87623, 10, -4 }, { 35876, 10, -4 }, { 93697, 10, -4 }, { 68417, 10, -4 }, { 23493, 10, -4 }, { 14877, 10, -4 }, { 16507, 10, -4 }, { 100726, 10, -4 }, { 75446, 10, -4 }, { 91601, 10, -4 } }, y { { 16793, 10, -4 }, { 31823, 10, -4 }, { -6, 10, -2 }, { 2697, 10, -4 }, { 1455, 10, -3 }, { -2722, 10, -4 }, { -24628, 10, -4 }, { -24497, 10, -4 }, { -27491, 10, -4 }, { -14342, 10, -4 }, { -20289, 10, -4 }, { -1054, 10, -3 }, { -2722, 10, -4 }, { -7316, 10, -4 }, { -2676, 10, -3 }, { -34064, 10, -4 }, { 6288, 10, -4 }, { -1054, 10, -3 }, { -20289, 10, -4 }, { 6288, 10, -4 }, { 7036, 10, -4 }, { -7317, 10, -4 }, { 14551, 10, -4 }, { -27491, 10, -4 }, { 7035, 10, -4 }, { -14342, 10, -4 }, { -24498, 10, -4 }, { 16045, 10, -4 }, { 2356, 10, -3 }, { 24308, 10, -4 }, { 16045, 10, -4 }, { 16792, 10, -4 }, { 24307, 10, -4 }, { 8331, 10, -4 }, { 25802, 10, -4 }, { 33317, 10, -4 }, { 34064, 10, -4 }, { -33037, 10, -4 }, { -31171, 10, -4 }, { -9117, 10, -4 }, { -16736, 10, -4 }, { 2528, 10, -4 }, { -20721, 10, -4 }, { -28163, 10, -4 }, { -32799, 10, -4 }, { -3226, 10, -3 }, { -39996, 10, -4 }, { -35869, 10, -4 }, { -30828, 10, -4 }, { -1257, 10, -4 }, { 14087, 10, -4 }, { -33519, 10, -4 }, { 866, 10, -4 }, { 5356, 10, -4 }, { -12492, 10, -4 }, { -28732, 10, -4 }, { 29894, 10, -4 }, { 1167, 10, -3 }, { 23844, 10, -4 }, { 13453, 10, -4 }, { 11823, 10, -4 }, { 3208, 10, -4 }, { 26265, 10, -4 }, { 3844, 10, -3 }, { 3965, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 17, 17, 18, 18, 19, 21, 22, 23, 24, 26, 28, 29, 31, 31, 32, 33, 35, 36 }, aid2 { 17, 21, 23, 19, 22, 24, 28, 26, 29, 27, 27, 30, 30, 32, 33, 35, 36, 37, 37 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 899, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B30000600000000000000000000000000000000003060C1 000400000000015000001E02100000000E2EC1982632C683C004008802A5525000820800212740 0888010C7FC80C663BC5B79B94302866D611C8E94798CDE0CF0020002000880820004000400110 1040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-5-(2-phenylac etyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-(3,5-dichloro-2-methoxyphenyl)-9,9-dimethyl-5-(1-oxo-2-phe nylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-(3,5-dichloro-2-methoxyphenyl)-9,9-dimethyl-5-(2-phenylace tyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-[3,5-bis(chloranyl)-2-methoxy-phenyl]-9,9-dimethyl-5-(2-ph enylethanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-5-(2-phenylac etyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C30H28Cl2N2O3/c1-30(2)16-23-27(25(35)17-30)28(20-14 -19(31)15-21(32)29(20)37-3)34(24-12-8-7-11-22(24)33-23)26(36)13-18-9-5-4-6-10- 18/h4-12,14-15,28,33H,13,16-17H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "VJLUGAYLJFWHBI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 64, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 534147698, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C30H28Cl2N2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 53546092, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1(CC2=C(C(N(C3=CC=CC=C3N2)C(=O)CC4=CC=CC=C4)C5=CC(=CC(=C5O C)Cl)Cl)C(=O)C1)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1(CC2=C(C(N(C3=CC=CC=C3N2)C(=O)CC4=CC=CC=C4)C5=CC(=CC(=C5O C)Cl)Cl)C(=O)C1)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 586, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 534147698, 10, -6 } } }, count { heavy-atom 37, 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 8 } }