PC-Compound ::= { id { id cid 2832145 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93 }, element { o, o, o, o, n, n, n, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 32, 32, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 41, 41, 42, 42, 43, 43, 43, 44, 44, 45, 46, 47, 47, 48, 48, 50, 51, 52, 52, 53, 53, 54, 55, 56, 56, 57, 57, 58, 59 }, aid2 { 31, 33, 40, 49, 11, 13, 60, 12, 13, 16, 31, 66, 23, 49, 71, 32, 33, 78, 40, 44, 85, 12, 15, 17, 14, 19, 20, 16, 61, 18, 18, 62, 63, 28, 64, 29, 65, 24, 26, 35, 25, 27, 38, 28, 29, 33, 34, 37, 40, 36, 41, 39, 42, 67, 68, 31, 47, 48, 50, 51, 45, 69, 52, 70, 45, 72, 46, 73, 53, 74, 46, 75, 54, 76, 55, 77, 49, 56, 57, 58, 59, 79, 80, 50, 81, 51, 82, 83, 84, 54, 86, 55, 87, 88, 89, 58, 90, 59, 91, 92, 93 }, order { double, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, double, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single } }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93 }, conformers { { x { { 993, 10, -2 }, { 10796, 10, -3 }, { 5, 10, 0 }, { 65, 10, -1 }, { 65949, 10, -4 }, { 79887, 10, -4 }, { 81979, 10, -4 }, { 5, 10, 0 }, { 9064, 10, -3 }, { 35, 10, -1 }, { 73319, 10, -4 }, { 81979, 10, -4 }, { 7, 10, 0 }, { 65, 10, -1 }, { 73319, 10, -4 }, { 81979, 10, -4 }, { 9064, 10, -3 }, { 9064, 10, -3 }, { 55, 10, -1 }, { 7, 10, 0 }, { 10796, 10, -3 }, { 4, 10, 0 }, { 55, 10, -1 }, { 993, 10, -2 }, { 35, 10, -1 }, { 10796, 10, -3 }, { 35, 10, -1 }, { 5, 10, 0 }, { 65, 10, -1 }, { 9064, 10, -3 }, { 9064, 10, -3 }, { 9064, 10, -3 }, { 993, 10, -2 }, { 9064, 10, -3 }, { 116899, 10, -4 }, { 993, 10, -2 }, { 25, 10, -1 }, { 50415, 10, -4 }, { 25, 10, -1 }, { 4, 10, 0 }, { 116899, 10, -4 }, { 40068, 10, -4 }, { 5, 10, 0 }, { 4, 10, 0 }, { 9064, 10, -3 }, { 2, 10, 0 }, { 993, 10, -2 }, { 81979, 10, -4 }, { 55, 10, -1 }, { 993, 10, -2 }, { 81979, 10, -4 }, { 12596, 10, -3 }, { 55693, 10, -4 }, { 12596, 10, -3 }, { 50484, 10, -4 }, { 4, 10, 0 }, { 55, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 59882, 10, -4 }, { 6795, 10, -3 }, { 96009, 10, -4 }, { 96009, 10, -4 }, { 519, 10, -2 }, { 762, 10, -2 }, { 7661, 10, -3 }, { 438, 10, -2 }, { 681, 10, -2 }, { 8527, 10, -3 }, { 116828, 10, -4 }, { 438, 10, -2 }, { 993, 10, -2 }, { 219, 10, -2 }, { 53453, 10, -4 }, { 219, 10, -2 }, { 116828, 10, -4 }, { 36907, 10, -4 }, { 8527, 10, -3 }, { 8527, 10, -3 }, { 138, 10, -2 }, { 104669, 10, -4 }, { 7661, 10, -3 }, { 104669, 10, -4 }, { 7661, 10, -3 }, { 288, 10, -2 }, { 131317, 10, -4 }, { 61893, 10, -4 }, { 131317, 10, -4 }, { 53564, 10, -4 }, { 369, 10, -2 }, { 612, 10, -2 }, { 288, 10, -2 }, { 531, 10, -2 } }, y { { 41083, 10, -4 }, { 86083, 10, -4 }, { -86268, 10, -4 }, { -42967, 10, -4 }, { 9412, 10, -4 }, { 1365, 10, -4 }, { 41083, 10, -4 }, { -34307, 10, -4 }, { 86083, 10, -4 }, { -77608, 10, -4 }, { 16083, 10, -4 }, { 11083, 10, -4 }, { 334, 10, -4 }, { -8326, 10, -4 }, { 26083, 10, -4 }, { 31083, 10, -4 }, { 16083, 10, -4 }, { 26083, 10, -4 }, { -8326, 10, -4 }, { -16986, 10, -4 }, { 106083, 10, -4 }, { -103589, 10, -4 }, { -25647, 10, -4 }, { 101083, 10, -4 }, { -94929, 10, -4 }, { 116083, 10, -4 }, { -112249, 10, -4 }, { -16986, 10, -4 }, { -25647, 10, -4 }, { 56083, 10, -4 }, { 46083, 10, -4 }, { 76083, 10, -4 }, { 91083, 10, -4 }, { 106083, 10, -4 }, { 100736, 10, -4 }, { 121083, 10, -4 }, { -94929, 10, -4 }, { -103428, 10, -4 }, { -112249, 10, -4 }, { -86268, 10, -4 }, { 121429, 10, -4 }, { -121349, 10, -4 }, { -51627, 10, -4 }, { -68948, 10, -4 }, { 116083, 10, -4 }, { -103589, 10, -4 }, { 61083, 10, -4 }, { 61083, 10, -4 }, { -42967, 10, -4 }, { 71083, 10, -4 }, { 71083, 10, -4 }, { 105875, 10, -4 }, { -112409, 10, -4 }, { 116291, 10, -4 }, { -121429, 10, -4 }, { -51627, 10, -4 }, { -60288, 10, -4 }, { -60288, 10, -4 }, { -68948, 10, -4 }, { 10691, 10, -4 }, { 29183, 10, -4 }, { 12983, 10, -4 }, { 29183, 10, -4 }, { -2957, 10, -4 }, { -16986, 10, -4 }, { 44183, 10, -4 }, { -16986, 10, -4 }, { -31016, 10, -4 }, { 102983, 10, -4 }, { 94537, 10, -4 }, { -34307, 10, -4 }, { 127283, 10, -4 }, { -89559, 10, -4 }, { -98024, 10, -4 }, { -117619, 10, -4 }, { 127629, 10, -4 }, { -126682, 10, -4 }, { 89183, 10, -4 }, { 119183, 10, -4 }, { -103589, 10, -4 }, { 57983, 10, -4 }, { 57983, 10, -4 }, { 74183, 10, -4 }, { 74183, 10, -4 }, { -77608, 10, -4 }, { 102754, 10, -4 }, { -112385, 10, -4 }, { 119412, 10, -4 }, { -126811, 10, -4 }, { -46258, 10, -4 }, { -60288, 10, -4 }, { -60288, 10, -4 }, { -74317, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 11, 11, 12, 14, 14, 15, 16, 17, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 30, 30, 32, 32, 34, 35, 36, 37, 38, 39, 41, 42, 43, 43, 44, 44, 47, 48, 52, 53, 56, 57 }, aid2 { 11, 13, 12, 13, 12, 15, 17, 19, 20, 16, 18, 18, 28, 29, 24, 26, 35, 25, 27, 38, 28, 29, 34, 37, 36, 41, 39, 42, 47, 48, 50, 51, 45, 52, 45, 46, 53, 46, 54, 55, 56, 57, 58, 59, 50, 51, 54, 55, 58, 59 } } } } } }, 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 { 145, 10, 1 } }, { 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 5 }, { 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 5 }, { 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 9 }, { 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 '00000371F07FB8000000000000000000000000000001600000003060C1 830000000058C1F400001E00100000000C08819F0031D0F6C99000A8032772740082802DA512A0 0999213074D88868B2C0DDD1942508689402C8C9A71889C09E8800820004100020100104000820 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-[4-[[4-[6-[[4-(naphthalene-1-carbonylamino)benzoyl]amino]- 1H-benzimidazol-2-yl]phenyl]carbamoyl]phenyl]naphthalene-1-carboxamide" }, { 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-[4-[[4-[6-[[[4-[[1-naphthalenyl(oxo)methyl]amino]phenyl]-o xomethyl]amino]-1H-benzimidazol-2-yl]anilino]-oxomethyl]phenyl]-1-naphthalenec arboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-[[4-[6-[[4-(naphthalene-1-carbonylamino)benzoyl]amino]- 1H-benzimidazol-2-yl]phenyl]carbamoyl]phenyl]naphthalene-1-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-[[4-[6-[[4-(naphthalen-1-ylcarbonylamino)phenyl]carbony lamino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]phenyl]naphthalene-1-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[4-[[4-[6-[[4-(1-naphthoylamino)benzoyl]amino]-1H-benzimid azol-2-yl]phenyl]carbamoyl]phenyl]-1-naphthamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C49H34N6O4/c56-46(33-17-23-36(24-18-33)51-48(58)41- 13-5-9-30-7-1-3-11-39(30)41)50-35-21-15-32(16-22-35)45-54-43-28-27-38(29-44(43 )55-45)53-47(57)34-19-25-37(26-20-34)52-49(59)42-14-6-10-31-8-2-4-12-40(31)42/ h1-29H,(H,50,56)(H,51,58)(H,52,59)(H,53,57)(H,54,55)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "LCQSIPGMILQWBX-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 { 9, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 770264154, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C49H34N6O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 77083206, 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)C=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C 5=NC6=C(N5)C=C(C=C6)NC(=O)C7=CC=C(C=C7)NC(=O)C8=CC=CC9=CC=CC=C98" }, { 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)C=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C 5=NC6=C(N5)C=C(C=C6)NC(=O)C7=CC=C(C=C7)NC(=O)C8=CC=CC9=CC=CC=C98" }, { 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 { 145, 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 { 770264154, 10, -6 } } }, count { heavy-atom 59, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 182 } }