PC-Compound ::= { id { id cid 3636842 }, 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 }, element { 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, c, c, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 20, 29, 23, 29, 11, 15, 38, 12, 17, 39, 26, 31, 8, 9, 14, 32, 11, 33, 34, 13, 35, 36, 11, 12, 13, 16, 37, 18, 19, 17, 22, 25, 26, 24, 20, 40, 21, 41, 23, 23, 42, 27, 43, 28, 44, 30, 45, 46, 28, 47, 48, 49, 50, 31, 51, 52 }, order { double, 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, double, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 12, above 5, top 10, bottom 16, below 37, 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 }, conformers { { x { { 61206, 10, -4 }, { 23864, 10, -4 }, { 27506, 10, -4 }, { 84458, 10, -4 }, { 89458, 10, -4 }, { 60808, 10, -4 }, { 57946, 10, -4 }, { 67923, 10, -4 }, { 55628, 10, -4 }, { 73223, 10, -4 }, { 75448, 10, -4 }, { 79458, 10, -4 }, { 63318, 10, -4 }, { 50642, 10, -4 }, { 93468, 10, -4 }, { 75119, 10, -4 }, { 95693, 10, -4 }, { 41074, 10, -4 }, { 52904, 10, -4 }, { 3377, 10, -3 }, { 456, 10, -2 }, { 100993, 10, -4 }, { 36033, 10, -4 }, { 105598, 10, -4 }, { 80753, 10, -4 }, { 65147, 10, -4 }, { 11097, 10, -3 }, { 113288, 10, -4 }, { 2, 10, 0 }, { 76414, 10, -4 }, { 66442, 10, -4 }, { 5936, 10, -3 }, { 65151, 10, -4 }, { 72912, 10, -4 }, { 52291, 10, -4 }, { 49909, 10, -4 }, { 82757, 10, -4 }, { 84458, 10, -4 }, { 92148, 10, -4 }, { 39672, 10, -4 }, { 58836, 10, -4 }, { 47003, 10, -4 }, { 99544, 10, -4 }, { 106908, 10, -4 }, { 86935, 10, -4 }, { 61655, 10, -4 }, { 115499, 10, -4 }, { 119205, 10, -4 }, { 14572, 10, -4 }, { 16449, 10, -4 }, { 79906, 10, -4 }, { 63752, 10, -4 } }, y { { 15352, 10, -4 }, { -21525, 10, -4 }, { -37202, 10, -4 }, { -11734, 10, -4 }, { 10173, 10, -4 }, { 2894, 10, -3 }, { -11603, 10, -4 }, { -14596, 10, -4 }, { -1448, 10, -4 }, { 2354, 10, -4 }, { -7395, 10, -4 }, { 10173, 10, -4 }, { 5578, 10, -4 }, { -18433, 10, -4 }, { -7395, 10, -4 }, { 19182, 10, -4 }, { 2354, 10, -4 }, { -15522, 10, -4 }, { -28173, 10, -4 }, { -22352, 10, -4 }, { -35003, 10, -4 }, { -14597, 10, -4 }, { -32093, 10, -4 }, { 5578, 10, -4 }, { 27445, 10, -4 }, { 1993, 10, -3 }, { -11603, 10, -4 }, { -1448, 10, -4 }, { -30684, 10, -4 }, { 36455, 10, -4 }, { 37202, 10, -4 }, { -1764, 10, -3 }, { -20142, 10, -4 }, { -18276, 10, -4 }, { 3778, 10, -4 }, { -3841, 10, -4 }, { 15422, 10, -4 }, { -17934, 10, -4 }, { 15759, 10, -4 }, { -9483, 10, -4 }, { -29978, 10, -4 }, { -41043, 10, -4 }, { -20625, 10, -4 }, { 11638, 10, -4 }, { 26982, 10, -4 }, { 14807, 10, -4 }, { -15838, 10, -4 }, { 402, 10, -4 }, { -27687, 10, -4 }, { -35766, 10, -4 }, { 41577, 10, -4 }, { 42788, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 24, 25, 27, 30 }, aid2 { 26, 31, 14, 16, 18, 19, 17, 22, 25, 26, 24, 20, 21, 23, 23, 27, 28, 30, 28, 31 } } } } } }, 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 { 725, 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 6 }, { 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 2 }, { 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 2 }, { 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 '00000371E07B30000000000000000000000000000001200000003C6081 00040000004801D000001E00100000000D2CC19A073CCE92C81400A802B4774400828820312220 08D8A13EFCD81D66FAC4F19BB4302A64D011CEE94798C9F08EA000010000004020400002000000 8040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "9-(1,3-benzodioxol-5-yl)-6-(3-pyridyl)-5,6,8,9,10,11-hexahyd robenzo[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 "9-(1,3-benzodioxol-5-yl)-6-(3-pyridinyl)-5,6,8,9,10,11-hexah ydrobenzo[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 "9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahy drobenzo[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 "9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahy drobenzo[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 "9-(1,3-benzodioxol-5-yl)-6-(3-pyridyl)-5,6,8,9,10,11-hexahyd robenzo[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/C25H21N3O3/c29-21-11-17(15-7-8-22-23(12-15)31-14-30 -22)10-20-24(21)25(16-4-3-9-26-13-16)28-19-6-2-1-5-18(19)27-20/h1-9,12-13,17,2 5,27-28H,10-11,14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "FYFUQHWHGLQJHZ-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 { 36, 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 { 411158292, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C25H21N3O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 41145254, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C(CC(=O)C2=C1NC3=CC=CC=C3NC2C4=CN=CC=C4)C5=CC6=C(C=C5)OCO6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C(CC(=O)C2=C1NC3=CC=CC=C3NC2C4=CN=CC=C4)C5=CC6=C(C=C5)OCO6" }, { 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 { 725, 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 { 411158292, 10, -6 } } }, count { heavy-atom 31, 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 8 } }