PC-Compound ::= { id { id cid 4460943 }, 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 }, element { s, 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, 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, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 16, 26, 12, 14, 13, 14, 30, 71, 41, 44, 81, 44, 26, 32, 34, 26, 35, 40, 41, 76, 12, 13, 15, 45, 16, 46, 17, 47, 18, 48, 49, 50, 51, 52, 53, 19, 20, 21, 22, 23, 54, 24, 55, 27, 56, 28, 57, 25, 58, 25, 59, 30, 29, 60, 29, 61, 31, 62, 63, 33, 36, 35, 64, 37, 65, 66, 67, 68, 70, 38, 69, 39, 40, 39, 72, 73, 74, 75, 42, 43, 77, 78, 44, 79, 80 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 15, below 45, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 16, below 46, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 17, below 47, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 3, bottom 18, below 48, 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 }, conformers { { x { { 85991, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 129292, 10, -4 }, { 155273, 10, -4 }, { 163933, 10, -4 }, { 77901, 10, -4 }, { 94081, 10, -4 }, { 137953, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 3403, 10, -3 }, { 120632, 10, -4 }, { 80991, 10, -4 }, { 120632, 10, -4 }, { 6839, 10, -3 }, { 90991, 10, -4 }, { 129292, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 137953, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 146613, 10, -4 }, { 146613, 10, -4 }, { 155273, 10, -4 }, { 63301, 10, -4 }, { 827, 10, -2 }, { 63301, 10, -4 }, { 85991, 10, -4 }, { 6311, 10, -3 }, { 54641, 10, -4 }, { 5691, 10, -3 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 5135, 10, -3 }, { 6538, 10, -3 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 103312, 10, -4 }, { 117341, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 77347, 10, -4 }, { 115263, 10, -4 }, { 66474, 10, -4 }, { 62494, 10, -4 }, { 70306, 10, -4 }, { 129292, 10, -4 }, { 94635, 10, -4 }, { 2, 10, 0 }, { 143322, 10, -4 }, { 143322, 10, -4 }, { 123187, 10, -4 }, { 127172, 10, -4 }, { 143322, 10, -4 }, { 152719, 10, -4 }, { 148733, 10, -4 }, { 140507, 10, -4 }, { 144492, 10, -4 }, { 160643, 10, -4 } }, y { { 48856, 10, -4 }, { 28856, 10, -4 }, { 13856, 10, -4 }, { 3856, 10, -4 }, { -46144, 10, -4 }, { -71144, 10, -4 }, { -56144, 10, -4 }, { 64734, 10, -4 }, { 64734, 10, -4 }, { -31144, 10, -4 }, { 28856, 10, -4 }, { 33856, 10, -4 }, { 18856, 10, -4 }, { 18856, 10, -4 }, { 33856, 10, -4 }, { 43856, 10, -4 }, { 13856, 10, -4 }, { 13856, 10, -4 }, { 18856, 10, -4 }, { 3856, 10, -4 }, { 3856, 10, -4 }, { 18856, 10, -4 }, { 13856, 10, -4 }, { -1144, 10, -4 }, { 3856, 10, -4 }, { 58856, 10, -4 }, { -1144, 10, -4 }, { 13856, 10, -4 }, { 3856, 10, -4 }, { -1144, 10, -4 }, { -1144, 10, -4 }, { 74244, 10, -4 }, { -11144, 10, -4 }, { 61644, 10, -4 }, { 74244, 10, -4 }, { 3856, 10, -4 }, { -16144, 10, -4 }, { -1144, 10, -4 }, { -11144, 10, -4 }, { -26144, 10, -4 }, { -41144, 10, -4 }, { -46144, 10, -4 }, { -56144, 10, -4 }, { -61144, 10, -4 }, { 25756, 10, -4 }, { 36956, 10, -4 }, { 21956, 10, -4 }, { 12656, 10, -4 }, { 39225, 10, -4 }, { 36956, 10, -4 }, { 28486, 10, -4 }, { 49682, 10, -4 }, { 42779, 10, -4 }, { 25056, 10, -4 }, { 756, 10, -4 }, { 756, 10, -4 }, { 25056, 10, -4 }, { 16956, 10, -4 }, { -7344, 10, -4 }, { -7344, 10, -4 }, { 16956, 10, -4 }, { -5894, 10, -4 }, { -5894, 10, -4 }, { 7926, 10, -3 }, { -14244, 10, -4 }, { 6754, 10, -3 }, { 59728, 10, -4 }, { 55747, 10, -4 }, { 10056, 10, -4 }, { 7926, 10, -3 }, { 756, 10, -4 }, { 1956, 10, -4 }, { -14244, 10, -4 }, { -25068, 10, -4 }, { -3197, 10, -3 }, { -28044, 10, -4 }, { -47221, 10, -4 }, { -40318, 10, -4 }, { -55068, 10, -4 }, { -6197, 10, -3 }, { -74244, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 11, 12, 13, 14, 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 27, 28, 31, 31, 32, 33, 36, 37, 38 }, aid2 { 26, 32, 26, 35, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 27, 28, 25, 25, 29, 29, 33, 36, 35, 37, 38, 39, 39 } } } } } }, 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 { 911, 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 8 }, { 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 3 }, { 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 12 }, { 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 '00000371F07F38004000000000000000000000000001600000003460C1 00000000000001D400001E04100800000D14F5DA07BF9897CC1608A80231F77C0082D02D7112B0 09C881183C88987E32A0B919B670086DD6038CB827B7C0F00EC000020000000000800004000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyli midazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxo- butanoic acid" }, { 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 "4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(1-methyl -2-imidazolyl)thio]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobut anoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyli midazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxob utanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyli midazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxid anylidene-butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-keto-4-[[3-[4-[5-methyl-4-[[(1-methylimidazol-2-yl)thio]me thyl]-6-(4-methylolphenyl)-1,3-dioxan-2-yl]phenyl]benzyl]amino]butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C34H37N3O6S/c1-22-29(21-44-34-35-16-17-37(34)2)42-3 3(43-32(22)26-8-6-23(20-38)7-9-26)27-12-10-25(11-13-27)28-5-3-4-24(18-28)19-36 -30(39)14-15-31(40)41/h3-13,16-18,22,29,32-33,38H,14-15,19-21H2,1-2H3,(H,36,39 )(H,40,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "QKPVMJPACYBQPP-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 { 36, 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 { 615240307, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C34H37N3O6S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 61573908, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1C(OC(OC1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC(=CC=C4)CNC(=O) CCC(=O)O)CSC5=NC=CN5C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1C(OC(OC1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC(=CC=C4)CNC(=O) CCC(=O)O)CSC5=NC=CN5C" }, { 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 { 148, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 615240307, 10, -6 } } }, count { heavy-atom 44, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }