PC-Compound ::= { id { id cid 9133882 }, 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 }, element { f, o, o, n, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 20, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 19, 15, 21, 7, 10, 26, 27, 15, 21, 41, 18, 21, 44, 8, 9, 24, 11, 12, 25, 13, 14, 15, 28, 29, 30, 31, 32, 33, 34, 35, 16, 36, 17, 37, 19, 38, 19, 39, 20, 22, 40, 23, 42, 43, 45, 46, 47, 48, 49, 50 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 8, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 22, bottom 20, below 40, parity counterclockwise, 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 }, conformers { { x { { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 42881, 10, -4 }, { 49081, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 66592, 10, -4 }, { 68671, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 77331, 10, -4 }, { 66401, 10, -4 }, { 57932, 10, -4 }, { 60201, 10, -4 }, { 86822, 10, -4 }, { 80622, 10, -4 }, { 74422, 10, -4 } }, y { { -525, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 75, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { 375, 10, -2 }, { -425, 10, -2 }, { 425, 10, -2 }, { 225, 10, -2 }, { 425, 10, -2 }, { 525, 10, -2 }, { -63, 10, -2 }, { -137, 10, -2 }, { -2131, 10, -4 }, { -12869, 10, -4 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 25, 10, -2 }, { 87, 10, -2 }, { 25, 10, -2 }, { -7131, 10, -4 }, { -156, 10, -2 }, { -17869, 10, -4 }, { -244, 10, -2 }, { -244, 10, -2 }, { -406, 10, -2 }, { -406, 10, -2 }, { 344, 10, -2 }, { 94, 10, -2 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { 244, 10, -2 }, { 47869, 10, -4 }, { 456, 10, -2 }, { 37131, 10, -4 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up }, aid1 { 7, 9, 9, 13, 14, 16, 17, 18 }, aid2 { 4, 13, 14, 16, 17, 19, 19, 6 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 382, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B3100000000000000000000000000000000000000300000 000000000000010000001F00100000000D28C1980C330082C00000880221521000820000200000 0888808804888860228091319420086897228888071080C00E0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-[2-[[(1S)-1-methyl propyl]carbamoylamino]-2-oxo-ethyl]ammonium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-[[[[(2S)-butan-2-yl]amino]-oxomethyl]amino]-2-oxoethyl]-[ (1R)-1-(4-fluorophenyl)-2-methylpropyl]ammonium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1R)-1-(4- fluorophenyl)-2-methylpropyl]azanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxidanylidene-ethyl]- [(1R)-1-(4-fluorophenyl)-2-methyl-propyl]azanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-[2-keto-2-[[(1S)-1 -methylpropyl]carbamoylamino]ethyl]ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C17H26FN3O2/c1-5-12(4)20-17(23)21-15(22)10-19-16(11 (2)3)13-6-8-14(18)9-7-13/h6-9,11-12,16,19H,5,10H2,1-4H3,(H2,20,21,22,23)/p+1/t 12-,16+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "WOILSRIVFHJGED-BLLLJJGKSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 32420873, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C17H27FN3O2+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 324413583, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC(C)NC(=O)NC(=O)C[NH2+]C(C1=CC=C(C=C1)F)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC[C@H](C)NC(=O)NC(=O)C[NH2+][C@@H](C1=CC=C(C=C1)F)C(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 748, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 32420873, 10, -5 } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }