PC-Compound ::= { id { id cid 3174696 }, 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 }, element { o, o, 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 38, 38, 38, 39, 39, 39 }, aid2 { 18, 22, 27, 30, 28, 30, 35, 38, 37, 39, 13, 18, 49, 19, 21, 22, 10, 11, 24, 31, 12, 31, 14, 15, 40, 16, 41, 42, 17, 43, 44, 17, 45, 46, 47, 48, 19, 20, 50, 51, 52, 53, 23, 54, 55, 24, 25, 26, 56, 57, 27, 58, 29, 59, 28, 29, 60, 61, 62, 32, 33, 34, 35, 63, 36, 64, 37, 37, 65, 66, 67, 68, 69, 70, 71 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single } }, stereo { tetrahedral { center 19, above 8, top 18, bottom 20, below 50, 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, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 53864, 10, -4 }, { 79844, 10, -4 }, { 115287, 10, -4 }, { 115287, 10, -4 }, { 25878, 10, -4 }, { 34013, 10, -4 }, { 45204, 10, -4 }, { 71184, 10, -4 }, { 62524, 10, -4 }, { 54434, 10, -4 }, { 70614, 10, -4 }, { 67524, 10, -4 }, { 36543, 10, -4 }, { 27408, 10, -4 }, { 35498, 10, -4 }, { 20716, 10, -4 }, { 25716, 10, -4 }, { 53864, 10, -4 }, { 62524, 10, -4 }, { 62524, 10, -4 }, { 79844, 10, -4 }, { 71184, 10, -4 }, { 88505, 10, -4 }, { 62524, 10, -4 }, { 97165, 10, -4 }, { 88505, 10, -4 }, { 105825, 10, -4 }, { 105825, 10, -4 }, { 97165, 10, -4 }, { 121124, 10, -4 }, { 57524, 10, -4 }, { 51646, 10, -4 }, { 41701, 10, -4 }, { 55714, 10, -4 }, { 35823, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 3808, 10, -3 }, { 41743, 10, -4 }, { 30508, 10, -4 }, { 22392, 10, -4 }, { 36146, 10, -4 }, { 41698, 10, -4 }, { 16568, 10, -4 }, { 15701, 10, -4 }, { 20053, 10, -4 }, { 27632, 10, -4 }, { 45204, 10, -4 }, { 62524, 10, -4 }, { 68724, 10, -4 }, { 62524, 10, -4 }, { 56324, 10, -4 }, { 8383, 10, -3 }, { 75859, 10, -4 }, { 60404, 10, -4 }, { 56418, 10, -4 }, { 97165, 10, -4 }, { 83135, 10, -4 }, { 97165, 10, -4 }, { 125732, 10, -4 }, { 125732, 10, -4 }, { 39179, 10, -4 }, { 6188, 10, -3 }, { 52357, 10, -4 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 }, { 32416, 10, -4 }, { 40602, 10, -4 }, { 43744, 10, -4 } }, y { { 23442, 10, -4 }, { 18442, 10, -4 }, { 3649, 10, -3 }, { 20395, 10, -4 }, { -21036, 10, -4 }, { -39307, 10, -4 }, { 38442, 10, -4 }, { 33442, 10, -4 }, { 8442, 10, -4 }, { 2564, 10, -4 }, { 2564, 10, -4 }, { -6946, 10, -4 }, { 33442, 10, -4 }, { 3751, 10, -3 }, { 23497, 10, -4 }, { 30078, 10, -4 }, { 21418, 10, -4 }, { 33442, 10, -4 }, { 38442, 10, -4 }, { 48442, 10, -4 }, { 38442, 10, -4 }, { 23442, 10, -4 }, { 33442, 10, -4 }, { 18442, 10, -4 }, { 38442, 10, -4 }, { 23442, 10, -4 }, { 33442, 10, -4 }, { 23442, 10, -4 }, { 18442, 10, -4 }, { 28442, 10, -4 }, { -6946, 10, -4 }, { -15036, 10, -4 }, { -13991, 10, -4 }, { -24172, 10, -4 }, { -22081, 10, -4 }, { -32262, 10, -4 }, { -31217, 10, -4 }, { -29126, 10, -4 }, { -48442, 10, -4 }, { 30066, 10, -4 }, { 42879, 10, -4 }, { 41154, 10, -4 }, { 17331, 10, -4 }, { 23497, 10, -4 }, { 34686, 10, -4 }, { 26434, 10, -4 }, { 18896, 10, -4 }, { 15521, 10, -4 }, { 44642, 10, -4 }, { 32242, 10, -4 }, { 48442, 10, -4 }, { 54642, 10, -4 }, { 48442, 10, -4 }, { 43192, 10, -4 }, { 43192, 10, -4 }, { 24268, 10, -4 }, { 17366, 10, -4 }, { 44642, 10, -4 }, { 20342, 10, -4 }, { 12242, 10, -4 }, { 24295, 10, -4 }, { 3259, 10, -3 }, { -8327, 10, -4 }, { -2482, 10, -3 }, { -37926, 10, -4 }, { -25482, 10, -4 }, { -34142, 10, -4 }, { -3277, 10, -3 }, { -50964, 10, -4 }, { -54106, 10, -4 }, { -45921, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 12, 19, 23, 23, 25, 26, 27, 28, 32, 32, 33, 34, 35, 36 }, aid2 { 10, 11, 31, 12, 31, 20, 25, 26, 27, 29, 28, 29, 33, 34, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 831, 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 9 }, { 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 10 }, { 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 '00000371F07BB8000000000000000000000000000001E2440000306000 00000000004801D000001E00180000000C2CC19B07331E87C00400AA022372300092080220A000 1C88A1AE8C981D66A284B13BB4302A64DE118EA807B0D0120E2000010000004000400002000000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tet razol-2-yl]acetyl]amino]-N-cyclopentyl-propanamide" }, { 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 "2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)-2- tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tet razol-2-yl]acetyl]amino]-N-cyclopentylpropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)-1, 2,3,4-tetrazol-2-yl]ethanoyl]amino]-N-cyclopentyl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ac etyl]-piperonyl-amino]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C27H32N6O6/c1-17(27(35)28-20-6-4-5-7-20)32(14-18-8- 10-22-24(12-18)39-16-38-22)25(34)15-33-30-26(29-31-33)19-9-11-21(36-2)23(13-19 )37-3/h8-13,17,20H,4-7,14-16H2,1-3H3,(H,28,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "PUCYXRNMYVIXAR-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 { 37, 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 { 536238333, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C27H32N6O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 53657958, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C(=O)NC1CCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=C C(=C(C=C5)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C(=O)NC1CCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=C C(=C(C=C5)OC)OC" }, { 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 { 13, 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 { 536238333, 10, -6 } } }, count { heavy-atom 39, 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 } }