PC-Compound ::= { id { id cid 53347986 }, 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 }, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 21, 22, 29, 32, 31, 33, 12, 20, 22, 11, 21, 51, 8, 9, 24, 25, 10, 25, 13, 14, 34, 15, 16, 35, 14, 36, 37, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 19, 46, 47, 48, 49, 21, 23, 50, 24, 52, 53, 54, 55, 56, 26, 27, 28, 29, 57, 30, 58, 31, 31, 59, 60, 61, 62, 63, 64, 65 }, order { double, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 21, bottom 23, 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 }, conformers { { x { { 49026, 10, -4 }, { 76605, 10, -4 }, { 56149, 10, -4 }, { 7347, 10, -3 }, { 60782, 10, -4 }, { 35013, 10, -4 }, { 6847, 10, -3 }, { 6538, 10, -3 }, { 7847, 10, -3 }, { 8156, 10, -3 }, { 29136, 10, -4 }, { 64849, 10, -4 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 74794, 10, -4 }, { 58971, 10, -4 }, { 78862, 10, -4 }, { 63038, 10, -4 }, { 72984, 10, -4 }, { 50836, 10, -4 }, { 44958, 10, -4 }, { 6666, 10, -3 }, { 46769, 10, -4 }, { 62592, 10, -4 }, { 7347, 10, -3 }, { 7347, 10, -3 }, { 6481, 10, -3 }, { 8213, 10, -3 }, { 6481, 10, -3 }, { 8213, 10, -3 }, { 7347, 10, -3 }, { 47489, 10, -4 }, { 8213, 10, -3 }, { 34924, 10, -4 }, { 58683, 10, -4 }, { 3405, 10, -3 }, { 25372, 10, -4 }, { 1554, 10, -3 }, { 16533, 10, -4 }, { 74362, 10, -4 }, { 8081, 10, -3 }, { 53831, 10, -4 }, { 54664, 10, -4 }, { 84002, 10, -4 }, { 83168, 10, -4 }, { 63471, 10, -4 }, { 57023, 10, -4 }, { 78556, 10, -4 }, { 71275, 10, -4 }, { 53358, 10, -4 }, { 32492, 10, -4 }, { 41105, 10, -4 }, { 44247, 10, -4 }, { 52433, 10, -4 }, { 57452, 10, -4 }, { 58285, 10, -4 }, { 5944, 10, -3 }, { 875, 10, -2 }, { 875, 10, -2 }, { 50589, 10, -4 }, { 4212, 10, -3 }, { 44389, 10, -4 }, { 7903, 10, -3 }, { 875, 10, -2 }, { 8523, 10, -3 } }, y { { 45329, 10, -4 }, { 22104, 10, -4 }, { -41555, 10, -4 }, { -51555, 10, -4 }, { 29149, 10, -4 }, { 35148, 10, -4 }, { 3833, 10, -4 }, { -5677, 10, -4 }, { 3833, 10, -4 }, { -5677, 10, -4 }, { 43239, 10, -4 }, { 38284, 10, -4 }, { 53184, 10, -4 }, { 47306, 10, -4 }, { 3933, 10, -3 }, { 46374, 10, -4 }, { 48465, 10, -4 }, { 5551, 10, -3 }, { 56555, 10, -4 }, { 28104, 10, -4 }, { 36194, 10, -4 }, { 21059, 10, -4 }, { 18968, 10, -4 }, { 11923, 10, -4 }, { -11555, 10, -4 }, { -21555, 10, -4 }, { -26555, 10, -4 }, { -26555, 10, -4 }, { -36555, 10, -4 }, { -36555, 10, -4 }, { -41555, 10, -4 }, { -36555, 10, -4 }, { -56555, 10, -4 }, { 45461, 10, -4 }, { 37636, 10, -4 }, { 54893, 10, -4 }, { 58756, 10, -4 }, { 51613, 10, -4 }, { 42166, 10, -4 }, { 33145, 10, -4 }, { 3783, 10, -3 }, { 49842, 10, -4 }, { 41915, 10, -4 }, { 44998, 10, -4 }, { 52925, 10, -4 }, { 61695, 10, -4 }, { 5701, 10, -3 }, { 59273, 10, -4 }, { 62515, 10, -4 }, { 33768, 10, -4 }, { 29484, 10, -4 }, { 2149, 10, -3 }, { 13304, 10, -4 }, { 16446, 10, -4 }, { 1539, 10, -3 }, { 7463, 10, -4 }, { -23455, 10, -4 }, { -23455, 10, -4 }, { -39655, 10, -4 }, { -31186, 10, -4 }, { -33455, 10, -4 }, { -41925, 10, -4 }, { -61925, 10, -4 }, { -59655, 10, -4 }, { -51186, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 10, 20, 26, 26, 27, 28, 29, 30 }, aid2 { 8, 9, 25, 10, 25, 23, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 671, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07BB800000000000000000000001800000160000000306000 00000000000001C000001E00180000000C2CC19B06331687C00400AA022372300092080220A000 1C88A1AE8C980D66A284B13B94302264DE118AA807B0D0100E2000010000004000400002000000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acety l]amino]-N-cyclopropyl-propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-ox oethyl]amino]-N-cyclopropylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acety l]amino]-N-cyclopropylpropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2 -yl]ethanoyl]amino]-N-cyclopropyl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acety l]amino]-N-cyclopropyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C23H32N6O4/c1-15(23(31)24-17-10-11-17)29(18-7-5-4-6 -8-18)21(30)14-28-26-22(25-27-28)16-9-12-19(32-2)20(13-16)33-3/h9,12-13,15,17- 18H,4-8,10-11,14H2,1-3H3,(H,24,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "WDRJZVAORNSMHB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 456248504, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C23H32N6O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45653798, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C(=O)NC1CC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C(=O)NC1CC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC) OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 456248504, 10, -6 } } }, count { heavy-atom 33, 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 } }