PC-Compound ::= { id { id cid 51361203 }, 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 }, element { br, o, o, n, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 7, 30, 14, 8, 10, 26, 8, 11, 9, 14, 27, 8, 9, 23, 24, 25, 11, 12, 13, 15, 28, 16, 29, 17, 16, 31, 32, 18, 19, 20, 33, 21, 34, 22, 35, 22, 36 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 23, 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 }, conformers { { x { { 122619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 82619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 68819, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 48709, 10, -4 }, { 80719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 73819, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 94519, 10, -4 }, { 94519, 10, -4 }, { 110719, 10, -4 }, { 110719, 10, -4 } }, y { { -113, 10, -2 }, { 1468, 10, -3 }, { -19961, 10, -4 }, { 14067, 10, -4 }, { -2027, 10, -4 }, { -264, 10, -3 }, { 602, 10, -3 }, { 602, 10, -3 }, { -264, 10, -3 }, { 1102, 10, -3 }, { 102, 10, -3 }, { 1602, 10, -3 }, { -398, 10, -3 }, { -113, 10, -2 }, { 1102, 10, -3 }, { 102, 10, -3 }, { -113, 10, -2 }, { -19961, 10, -4 }, { -264, 10, -3 }, { -19961, 10, -4 }, { -264, 10, -3 }, { -113, 10, -2 }, { 602, 10, -3 }, { -4761, 10, -4 }, { -8746, 10, -4 }, { 19961, 10, -4 }, { 2729, 10, -4 }, { 2222, 10, -3 }, { -1018, 10, -3 }, { 1468, 10, -3 }, { 1412, 10, -3 }, { -208, 10, -3 }, { -2533, 10, -3 }, { 2729, 10, -4 }, { -2533, 10, -3 }, { 2729, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 10, 10, 11, 12, 13, 15, 17, 17, 18, 19, 20, 21 }, aid2 { 8, 10, 8, 11, 2, 11, 12, 13, 15, 16, 16, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 388, 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 3 }, { 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 3 }, { 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 4 }, { 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 '00000371C07B3000001000000000000000000000000160000000306000 00000000005801F400001E0050080001AC1CE19F0631D0B6C99200A8032772740482802DA512A4 0999A13874F88A78B2C0DD91942108689602D8CBB71888008E0200000000000020040000000000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[2-(1H-benzimidazol-2-yl)-2-hydroxy-ethyl]-4-bromo-benzami de" }, { 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 "N-[2-(1H-benzimidazol-2-yl)-2-hydroxyethyl]-4-bromobenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[2-(1H-benzimidazol-2-yl)-2-hydroxyethyl]-4-bromobenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[2-(1H-benzimidazol-2-yl)-2-oxidanyl-ethyl]-4-bromanyl-ben zamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[2-(1H-benzimidazol-2-yl)-2-hydroxy-ethyl]-4-bromo-benzami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C16H14BrN3O2/c17-11-7-5-10(6-8-11)16(22)18-9-14(21) 15-19-12-3-1-2-4-13(12)20-15/h1-8,14,21H,9H2,(H,18,22)(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "JVHGWFMQJSOZSH-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 { 23, 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 { 359026939, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C16H14BrN3O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 36020526, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C2C(=C1)NC(=N2)C(CNC(=O)C3=CC=C(C=C3)Br)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C2C(=C1)NC(=N2)C(CNC(=O)C3=CC=C(C=C3)Br)O" }, { 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 { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 359026939, 10, -6 } } }, count { heavy-atom 22, 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 2 } }