PC-Compound ::= { id { id cid 3550942 }, 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, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 45, 45, 47, 47, 47, 48, 48, 48, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 56, 56 }, aid2 { 21, 25, 23, 25, 38, 96, 46, 49, 56, 49, 11, 16, 18, 45, 46, 101, 46, 47, 102, 12, 14, 16, 17, 12, 15, 57, 58, 59, 14, 15, 19, 20, 60, 61, 62, 63, 64, 65, 66, 67, 68, 21, 69, 70, 71, 72, 73, 74, 75, 76, 22, 77, 23, 24, 78, 26, 79, 80, 81, 82, 27, 83, 28, 29, 30, 31, 32, 84, 33, 85, 35, 86, 36, 87, 34, 88, 34, 89, 38, 37, 39, 37, 90, 91, 92, 93, 40, 41, 42, 94, 43, 95, 44, 45, 44, 97, 98, 99, 100, 48, 49, 103, 50, 104, 105, 51, 52, 53, 106, 54, 107, 55, 108, 55, 109, 110, 111, 112, 113 }, order { single, single, single, single, single, single, double, single, single, 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, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 12, top 14, bottom 16, below 17, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 12, bottom 15, below 57, parity any, type tetrahedral }, tetrahedral { center 21, above 1, top 18, bottom 22, below 77, parity any, type tetrahedral }, tetrahedral { center 22, above 21, top 23, bottom 24, below 78, parity any, type tetrahedral }, tetrahedral { center 23, above 2, top 22, bottom 26, below 79, parity any, type tetrahedral }, tetrahedral { center 25, above 1, top 2, bottom 27, below 83, parity any, type tetrahedral }, tetrahedral { center 47, above 9, top 48, bottom 49, below 103, 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, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113 }, conformers { { x { { 101375, 10, -4 }, { 110036, 10, -4 }, { 110036, 10, -4 }, { 153337, 10, -4 }, { 161997, 10, -4 }, { 153337, 10, -4 }, { 75395, 10, -4 }, { 161997, 10, -4 }, { 170658, 10, -4 }, { 54487, 10, -4 }, { 57075, 10, -4 }, { 49709, 10, -4 }, { 3, 10, 0 }, { 39136, 10, -4 }, { 31045, 10, -4 }, { 72806, 10, -4 }, { 51899, 10, -4 }, { 84055, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 92715, 10, -4 }, { 92715, 10, -4 }, { 101375, 10, -4 }, { 84055, 10, -4 }, { 110036, 10, -4 }, { 101375, 10, -4 }, { 118696, 10, -4 }, { 92715, 10, -4 }, { 110036, 10, -4 }, { 127356, 10, -4 }, { 118696, 10, -4 }, { 92715, 10, -4 }, { 110036, 10, -4 }, { 101375, 10, -4 }, { 136016, 10, -4 }, { 127356, 10, -4 }, { 136016, 10, -4 }, { 101375, 10, -4 }, { 144677, 10, -4 }, { 144677, 10, -4 }, { 153337, 10, -4 }, { 153337, 10, -4 }, { 161997, 10, -4 }, { 161997, 10, -4 }, { 153337, 10, -4 }, { 161997, 10, -4 }, { 170658, 10, -4 }, { 179318, 10, -4 }, { 161997, 10, -4 }, { 179318, 10, -4 }, { 170658, 10, -4 }, { 187978, 10, -4 }, { 170658, 10, -4 }, { 187978, 10, -4 }, { 179318, 10, -4 }, { 153337, 10, -4 }, { 60877, 10, -4 }, { 52887, 10, -4 }, { 43578, 10, -4 }, { 35759, 10, -4 }, { 43743, 10, -4 }, { 30023, 10, -4 }, { 24848, 10, -4 }, { 70686, 10, -4 }, { 7872, 10, -3 }, { 4591, 10, -3 }, { 50294, 10, -4 }, { 57888, 10, -4 }, { 8804, 10, -3 }, { 8007, 10, -3 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 19631, 10, -4 }, { 219, 10, -2 }, { 30369, 10, -4 }, { 92715, 10, -4 }, { 87346, 10, -4 }, { 96006, 10, -4 }, { 80955, 10, -4 }, { 78686, 10, -4 }, { 87155, 10, -4 }, { 115405, 10, -4 }, { 87346, 10, -4 }, { 115405, 10, -4 }, { 127356, 10, -4 }, { 113327, 10, -4 }, { 87346, 10, -4 }, { 115405, 10, -4 }, { 127356, 10, -4 }, { 141386, 10, -4 }, { 9527, 10, -3 }, { 99255, 10, -4 }, { 139307, 10, -4 }, { 153337, 10, -4 }, { 110036, 10, -4 }, { 167367, 10, -4 }, { 167367, 10, -4 }, { 147231, 10, -4 }, { 151216, 10, -4 }, { 167367, 10, -4 }, { 176027, 10, -4 }, { 176027, 10, -4 }, { 185424, 10, -4 }, { 181438, 10, -4 }, { 165288, 10, -4 }, { 193347, 10, -4 }, { 165288, 10, -4 }, { 193347, 10, -4 }, { 179318, 10, -4 }, { 150237, 10, -4 }, { 147968, 10, -4 }, { 156437, 10, -4 } }, y { { 4, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { 35, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 32929, 10, -4 }, { 42588, 10, -4 }, { 52414, 10, -4 }, { 24565, 10, -4 }, { 20498, 10, -4 }, { 3451, 10, -3 }, { 25341, 10, -4 }, { 2327, 10, -3 }, { 4, 10, 0 }, { 24565, 10, -4 }, { 15905, 10, -4 }, { 35, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 1, 10, 0 }, { 4, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 5, 10, 0 }, { -2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { -5, 10, 0 }, { -55, 10, -1 }, { -4, 10, 0 }, { 47486, 10, -4 }, { 57738, 10, -4 }, { 53334, 10, -4 }, { 15298, 10, -4 }, { 16349, 10, -4 }, { 40625, 10, -4 }, { 34321, 10, -4 }, { 19515, 10, -4 }, { 23476, 10, -4 }, { 24874, 10, -4 }, { 17281, 10, -4 }, { 21665, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 30765, 10, -4 }, { 24565, 10, -4 }, { 18365, 10, -4 }, { 19005, 10, -4 }, { 10535, 10, -4 }, { 12805, 10, -4 }, { 412, 10, -2 }, { 281, 10, -2 }, { 169, 10, -2 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 319, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 288, 10, -2 }, { 531, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { 612, 10, -2 }, { 531, 10, -2 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { 219, 10, -2 }, { 462, 10, -2 }, { -312, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 81, 10, -2 }, { -69, 10, -2 }, { -169, 10, -2 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -369, 10, -2 }, { -369, 10, -2 }, { -531, 10, -2 }, { -531, 10, -2 }, { -612, 10, -2 }, { -34631, 10, -4 }, { -431, 10, -2 }, { -45369, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 21, 22, 23, 25, 26, 26, 27, 27, 28, 29, 30, 31, 32, 33, 35, 36, 39, 39, 40, 41, 42, 43, 47, 50, 50, 51, 52, 53, 54 }, aid2 { 17, 15, 18, 24, 26, 27, 28, 29, 30, 31, 32, 33, 35, 36, 34, 34, 37, 37, 40, 41, 42, 43, 44, 44, 48, 51, 52, 53, 54, 55, 55 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 128, 10, 1 } }, { 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 7 }, { 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 13 }, { 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 '00000371F07F38000000000000000000000000000001600000003460C1 830580000000015400001E00100800000F3CF19807330883C00600880220D21800820000200000 088881880C889A363280B139A770086DD6039CB807B8C8F08FC000020000000000800004800000 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 "methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(3,3,5-trimethyl-7-azabicyc lo[3.2.1]octan-7-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino ]-3-phenyl-propanoate" }, { 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-[[[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(3,3,5-t rimethyl-7-azabicyclo[3.2.1]octan-7-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]m ethylamino]-oxomethyl]amino]-3-phenylpropanoic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(3,3,5-trimethyl-7-azabicyc lo[3.2.1]octan-7-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino ]-3-phenylpropanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(3,3,5-trimethyl-7-azabicyc lo[3.2.1]octan-7-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino ]-3-phenyl-propanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[[3-[3-[5-methyl-4-(4-methylolphenyl)-6-[(3,3,5-trimethyl- 7-azabicyclo[3.2.1]octan-7-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzyl]carbamoyla mino]-3-phenyl-propionic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C47H57N3O6/c1-31-41(27-50-30-47(4)25-39(50)24-46(2, 3)29-47)55-44(56-42(31)35-19-17-33(28-51)18-20-35)38-16-10-15-37(23-38)36-14-9 -13-34(21-36)26-48-45(53)49-40(43(52)54-5)22-32-11-7-6-8-12-32/h6-21,23,31,39- 42,44,51H,22,24-30H2,1-5H3,(H2,48,49,53)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "KLVNJIWPPIZSJG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 79, 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 { 759424737, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C47H57N3O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 75997198, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1C(OC(OC1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC(=CC=C4)CNC(=O) NC(CC5=CC=CC=C5)C(=O)OC)CN6CC7(CC6CC(C7)(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 "CC1C(OC(OC1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC(=CC=C4)CNC(=O) NC(CC5=CC=CC=C5)C(=O)OC)CN6CC7(CC6CC(C7)(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 { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 759424737, 10, -6 } } }, count { heavy-atom 56, atom-chiral 7, atom-chiral-def 0, atom-chiral-undef 7, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }