PC-Compounds ::= { { id { id cid 67579200 }, 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 }, element { p, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 35, 35, 35 }, aid2 { 5, 6, 7, 32, 22, 25, 31, 74, 75, 20, 22, 55, 21, 25, 59, 24, 31, 66, 12, 13, 16, 36, 14, 37, 38, 15, 39, 40, 17, 41, 42, 17, 43, 44, 18, 45, 46, 47, 48, 19, 49, 50, 20, 51, 52, 53, 54, 22, 23, 56, 27, 57, 58, 25, 26, 60, 28, 61, 62, 63, 64, 65, 29, 30, 33, 67, 34, 68, 35, 33, 34, 69, 70, 71, 72, 73 }, order { single, single, double, single, double, 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, 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, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 9, top 22, bottom 23, below 56, parity any, type tetrahedral }, tetrahedral { center 24, above 10, top 25, bottom 26, below 60, 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, 72, 73, 74, 75 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 112708, 10, -4 }, { 108723, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 57932, 10, -4 }, { 6001, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 3732, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 6001, 10, -3 }, { 67741, 10, -4 } }, y { { 6095, 10, -3 }, { -905, 10, -3 }, { 95, 10, -3 }, { 595, 10, -3 }, { 7095, 10, -3 }, { 6095, 10, -3 }, { 6095, 10, -3 }, { -2405, 10, -3 }, { 95, 10, -3 }, { 2095, 10, -3 }, { -5905, 10, -3 }, { -5405, 10, -3 }, { -6905, 10, -3 }, { -5905, 10, -3 }, { -7405, 10, -3 }, { -5405, 10, -3 }, { -6905, 10, -3 }, { -4405, 10, -3 }, { -3905, 10, -3 }, { -2905, 10, -3 }, { -905, 10, -3 }, { -1405, 10, -3 }, { -1405, 10, -3 }, { 1595, 10, -3 }, { 595, 10, -3 }, { 2095, 10, -3 }, { -2405, 10, -3 }, { 3095, 10, -3 }, { 3595, 10, -3 }, { 3595, 10, -3 }, { 1595, 10, -3 }, { 5095, 10, -3 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 2095, 10, -3 }, { -5285, 10, -3 }, { -493, 10, -2 }, { -493, 10, -2 }, { -67973, 10, -4 }, { -74876, 10, -4 }, { -60127, 10, -4 }, { -53224, 10, -4 }, { -788, 10, -2 }, { -788, 10, -2 }, { -52973, 10, -4 }, { -59876, 10, -4 }, { -74876, 10, -4 }, { -67973, 10, -4 }, { -45127, 10, -4 }, { -38224, 10, -4 }, { -37973, 10, -4 }, { -44876, 10, -4 }, { -30127, 10, -4 }, { -23224, 10, -4 }, { -2715, 10, -3 }, { -595, 10, -3 }, { -8224, 10, -4 }, { -15127, 10, -4 }, { 405, 10, -3 }, { 2215, 10, -3 }, { 15124, 10, -4 }, { 22027, 10, -4 }, { -2405, 10, -3 }, { -3025, 10, -3 }, { -2405, 10, -3 }, { 2715, 10, -3 }, { 3285, 10, -3 }, { 3285, 10, -3 }, { 4905, 10, -3 }, { 4905, 10, -3 }, { 26319, 10, -4 }, { 2405, 10, -3 }, { 15581, 10, -4 }, { 7405, 10, -3 }, { 66319, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 24, 28, 28, 29, 30, 32, 32 }, aid2 { 23, 26, 29, 30, 33, 34, 33, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 729, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07B38020000000000000000000000000000000000003060 00000000000000010000001E08100820000D28C19804320082C000108842215210800200002000 000888818800880860328091319420002096008888071888808E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[2-acetamido-3-[1-(4-cyclohexylbutylcarbamoyl)propylami no]-3-oxo-propyl]phenyl]phosphonic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[2-acetamido-3-[[1-(4-cyclohexylbutylamino)-1-oxobutan- 2-yl]amino]-3-oxopropyl]phenyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[2-acetamido-3-[[1-(4-cyclohexylbutylamino)-1-oxobutan- 2-yl]amino]-3-oxopropyl]phenyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[2-acetamido-3-[[1-(4-cyclohexylbutylamino)-1-oxobutan- 2-yl]amino]-3-oxopropyl]phenyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[2-acetamido-3-[[1-(4-cyclohexylbutylamino)-1-oxidanyli dene-butan-2-yl]amino]-3-oxidanylidene-propyl]phenyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[2-acetamido-3-[1-(4-cyclohexylbutylcarbamoyl)propylami no]-3-keto-propyl]phenyl]phosphonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H40N3O6P/c1-3-22(24(30)26-16-8-7-11-19-9-5-4-6 -10-19)28-25(31)23(27-18(2)29)17-20-12-14-21(15-13-20)35(32,33)34/h12-15,19,22 -23H,3-11,16-17H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)(H2,32,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YGRJTUDKHQKJLT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "509.26547300" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H40N3O6P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "509.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C(=O)NCCCCC1CCCCC1)NC(=O)C(CC2=CC=C(C=C2)P(=O)(O)O)NC( =O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C(=O)NCCCCC1CCCCC1)NC(=O)C(CC2=CC=C(C=C2)P(=O)(O)O)NC( =O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 145, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "509.26547300" } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }