PC-Compound ::= { id { id cid 6412446 }, 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 }, element { br, br, s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 26, 26, 26, 27, 27, 27 }, aid2 { 21, 22, 25, 27, 10, 15, 24, 26, 10, 11, 29, 15, 25, 9, 14, 25, 12, 28, 13, 16, 17, 18, 14, 19, 15, 20, 32, 22, 30, 21, 31, 23, 33, 23, 34, 24, 24, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 6, bottom 12, below 28, 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 }, conformers { { x { { 68142, 10, -4 }, { 99353, 10, -4 }, { 27357, 10, -4 }, { 60731, 10, -4 }, { 88086, 10, -4 }, { 76966, 10, -4 }, { 44591, 10, -4 }, { 49196, 10, -4 }, { 39219, 10, -4 }, { 70731, 10, -4 }, { 74741, 10, -4 }, { 7507, 10, -3 }, { 65731, 10, -4 }, { 56721, 10, -4 }, { 54496, 10, -4 }, { 83436, 10, -4 }, { 85042, 10, -4 }, { 69437, 10, -4 }, { 64793, 10, -4 }, { 82738, 10, -4 }, { 73776, 10, -4 }, { 89381, 10, -4 }, { 73353, 10, -4 }, { 83748, 10, -4 }, { 36901, 10, -4 }, { 82453, 10, -4 }, { 2, 10, 0 }, { 76892, 10, -4 }, { 8301, 10, -3 }, { 88534, 10, -4 }, { 63254, 10, -4 }, { 88991, 10, -4 }, { 59176, 10, -4 }, { 87874, 10, -4 }, { 72866, 10, -4 }, { 87576, 10, -4 }, { 7896, 10, -3 }, { 7733, 10, -3 }, { 158, 10, -2 }, { 15439, 10, -4 }, { 242, 10, -2 } }, y { { 31501, 10, -4 }, { 1647, 10, -3 }, { -1168, 10, -3 }, { -3043, 10, -4 }, { 32995, 10, -4 }, { -10862, 10, -4 }, { -7638, 10, -4 }, { -27813, 10, -4 }, { -24819, 10, -4 }, { -3043, 10, -4 }, { -20611, 10, -4 }, { 5966, 10, -4 }, { -2495, 10, -3 }, { -20611, 10, -4 }, { -10862, 10, -4 }, { -26345, 10, -4 }, { 6714, 10, -4 }, { 14229, 10, -4 }, { -35324, 10, -4 }, { -36738, 10, -4 }, { 23238, 10, -4 }, { 15723, 10, -4 }, { -41258, 10, -4 }, { 23986, 10, -4 }, { -14664, 10, -4 }, { 41258, 10, -4 }, { -18453, 10, -4 }, { -2349, 10, -4 }, { -9482, 10, -4 }, { 1591, 10, -4 }, { 13765, 10, -4 }, { -23591, 10, -4 }, { -37949, 10, -4 }, { -40211, 10, -4 }, { -47438, 10, -4 }, { 4475, 10, -3 }, { 4638, 10, -3 }, { 37765, 10, -4 }, { -13892, 10, -4 }, { -22653, 10, -4 }, { -23014, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 15, 25, 9, 14, 25, 12, 13, 16, 17, 18, 19, 15, 20, 22, 21, 23, 23, 24, 24 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 496, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371C07BB0004018000000000000000000000000000000003C6080 00058000000001D000001E0458000001AC0CE19E06B3D696C81408A2032462640492DC2F6172A4 1D98A02D7CB98E6EA2C4F99B9FB828E4D813C8EA37B0F0AE0E2000001000220400400000200044 0800000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-(3,5-dibromo-4-methoxy-phenyl)-3-methylsulfanyl-6,7-dihydr o-[1,2,4]triazino[5,6-d][3,1]benzoxazepine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-(3,5-dibromo-4-methoxyphenyl)-3-(methylthio)-6,7-dihydro-[ 1,2,4]triazino[5,6-d][3,1]benzoxazepine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro -[1,2,4]triazino[5,6-d][3,1]benzoxazepine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-[3,5-bis(bromanyl)-4-methoxy-phenyl]-3-methylsulfanyl-6,7- dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-(3,5-dibromo-4-methoxy-phenyl)-3-(methylthio)-6,7-dihydro- [1,2,4]triazino[5,6-d][3,1]benzoxazepine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H14Br2N4O2S/c1-25-15-11(19)7-9(8-12(15)20)16-21- 13-6-4-3-5-10(13)14-17(26-16)22-18(27-2)24-23-14/h3-8,16,21H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "XBQUUJYVBDPGDZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 47, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 509918374, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H14Br2N4O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 51020236, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=C(C=C1Br)C2NC3=CC=CC=C3C4=C(O2)N=C(N=N4)SC)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=C(C=C1Br)C2NC3=CC=CC=C3C4=C(O2)N=C(N=N4)SC)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 945, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 507920421, 10, -6 } } }, count { heavy-atom 27, 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 4 } }