PC-Compound ::= { id { id cid 51863990 }, 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 }, element { s, 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, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 19, 20, 16, 24, 27, 25, 28, 8, 9, 10, 29, 11, 16, 48, 18, 20, 12, 13, 30, 14, 15, 31, 11, 32, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43, 44, 45, 36, 46, 47, 17, 18, 49, 50, 19, 51, 21, 22, 23, 24, 52, 26, 53, 25, 26, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 55747, 10, -4 }, { 50792, 10, -4 }, { 30337, 10, -4 }, { 47657, 10, -4 }, { 37226, 10, -4 }, { 34969, 10, -4 }, { 39567, 10, -4 }, { 41293, 10, -4 }, { 2809, 10, -3 }, { 33158, 10, -4 }, { 39036, 10, -4 }, { 35415, 10, -4 }, { 51238, 10, -4 }, { 2, 10, 0 }, { 27045, 10, -4 }, { 40847, 10, -4 }, { 36779, 10, -4 }, { 42657, 10, -4 }, { 52657, 10, -4 }, { 47657, 10, -4 }, { 47657, 10, -4 }, { 38997, 10, -4 }, { 56317, 10, -4 }, { 38997, 10, -4 }, { 47657, 10, -4 }, { 56317, 10, -4 }, { 21676, 10, -4 }, { 56317, 10, -4 }, { 4289, 10, -3 }, { 35127, 10, -4 }, { 28738, 10, -4 }, { 28018, 10, -4 }, { 28851, 10, -4 }, { 44176, 10, -4 }, { 43343, 10, -4 }, { 33211, 10, -4 }, { 40431, 10, -4 }, { 31771, 10, -4 }, { 30399, 10, -4 }, { 51886, 10, -4 }, { 57404, 10, -4 }, { 5059, 10, -3 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 23644, 10, -4 }, { 26397, 10, -4 }, { 20879, 10, -4 }, { 28803, 10, -4 }, { 31639, 10, -4 }, { 32472, 10, -4 }, { 56301, 10, -4 }, { 33628, 10, -4 }, { 61687, 10, -4 }, { 61687, 10, -4 }, { 24776, 10, -4 }, { 16307, 10, -4 }, { 18576, 10, -4 }, { 53217, 10, -4 }, { 61687, 10, -4 }, { 59417, 10, -4 } }, y { { -13768, 10, -4 }, { 14014, 10, -4 }, { -49646, 10, -4 }, { -59646, 10, -4 }, { 4742, 10, -3 }, { 21059, 10, -4 }, { -13768, 10, -4 }, { 56555, 10, -4 }, { 51487, 10, -4 }, { 38284, 10, -4 }, { 30194, 10, -4 }, { 64646, 10, -4 }, { 57601, 10, -4 }, { 45609, 10, -4 }, { 61432, 10, -4 }, { 12969, 10, -4 }, { 3833, 10, -4 }, { -4257, 10, -4 }, { -4257, 10, -4 }, { -19646, 10, -4 }, { -29646, 10, -4 }, { -34646, 10, -4 }, { -34646, 10, -4 }, { -44646, 10, -4 }, { -49646, 10, -4 }, { -44646, 10, -4 }, { -44646, 10, -4 }, { -64646, 10, -4 }, { 44898, 10, -4 }, { 55907, 10, -4 }, { 45321, 10, -4 }, { 41751, 10, -4 }, { 33824, 10, -4 }, { 26727, 10, -4 }, { 34654, 10, -4 }, { 6208, 10, -3 }, { 6829, 10, -3 }, { 69661, 10, -4 }, { 61001, 10, -4 }, { 51434, 10, -4 }, { 58249, 10, -4 }, { 63767, 10, -4 }, { 50625, 10, -4 }, { 41965, 10, -4 }, { 40593, 10, -4 }, { 67598, 10, -4 }, { 60784, 10, -4 }, { 20411, 10, -4 }, { 73, 10, -2 }, { -627, 10, -4 }, { 759, 10, -4 }, { -31546, 10, -4 }, { -31546, 10, -4 }, { -47745, 10, -4 }, { -39276, 10, -4 }, { -41546, 10, -4 }, { -50015, 10, -4 }, { -70015, 10, -4 }, { -67746, 10, -4 }, { -59276, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 18, 21, 21, 22, 23, 24, 25 }, aid2 { 19, 20, 18, 20, 19, 22, 23, 24, 26, 25, 26 } } } } } }, charge 1, 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 { 47, 10, 1 } }, { 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 5 }, { 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 2 }, { 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 10 }, { 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 '00000371F07B3000400000000000000000000000000160000000300000 00000000000001C000001E04100000000C2CC5DE06B28793C81408AC032572540082F8A0612A38 0888B53EAC980D66BAA4F51B94302A64D611AAA807B0D0120E2000010000004000400002000000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]ethy l-diisopropyl-ammonium" }, { 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 "2-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethyl]amino ]ethyl-di(propan-2-yl)ammonium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino ]ethyl-di(propan-2-yl)azanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanoylamino ]ethyl-di(propan-2-yl)azanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]ethy l-diisopropyl-ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C21H31N3O3S/c1-14(2)24(15(3)4)10-9-22-20(25)12-17-1 3-28-21(23-17)16-7-8-18(26-5)19(11-16)27-6/h7-8,11,13-15H,9-10,12H2,1-6H3,(H,2 2,25)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "WMPHTAUTFYVRFS-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 34, 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 { 406216438, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H32N3O3S+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 40656208, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)[NH+](CCNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)[NH+](CCNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C(C)C" }, { 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 { 931, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 406216438, 10, -6 } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }