PC-Compound ::= { id { id cid 4086469 }, 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 }, element { s, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 17, 28, 26, 33, 15, 23, 29, 24, 30, 19, 9, 15, 45, 16, 18, 19, 10, 11, 34, 13, 37, 38, 12, 35, 36, 14, 39, 40, 14, 41, 42, 43, 44, 16, 17, 46, 20, 21, 22, 26, 27, 47, 23, 48, 25, 49, 24, 25, 50, 31, 28, 51, 52, 30, 53, 54, 55, 56, 32, 57, 33, 58, 59 }, order { single, single, single, single, double, 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, double, double, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 8, top 15, bottom 17, below 46, 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 }, conformers { { x { { 34782, 10, -4 }, { 62853, 10, -4 }, { 53147, 10, -4 }, { 88067, 10, -4 }, { 88067, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 27166, 10, -4 }, { 27166, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 26691, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 97128, 10, -4 }, { 97128, 10, -4 }, { 70943, 10, -4 }, { 77634, 10, -4 }, { 72634, 10, -4 }, { 41196, 10, -4 }, { 21061, 10, -4 }, { 25046, 10, -4 }, { 46608, 10, -4 }, { 50593, 10, -4 }, { 25046, 10, -4 }, { 21061, 10, -4 }, { 50593, 10, -4 }, { 46608, 10, -4 }, { 39812, 10, -4 }, { 31841, 10, -4 }, { 30457, 10, -4 }, { 49856, 10, -4 }, { 25402, 10, -4 }, { 70468, 10, -4 }, { 56438, 10, -4 }, { 70468, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 }, { 99219, 10, -4 }, { 103237, 10, -4 }, { 103237, 10, -4 }, { 99219, 10, -4 }, { 72232, 10, -4 }, { 838, 10, -2 }, { 75156, 10, -4 } }, y { { -21433, 10, -4 }, { -36433, 10, -4 }, { 8512, 10, -4 }, { -11834, 10, -4 }, { 8859, 10, -4 }, { -26488, 10, -4 }, { 8512, 10, -4 }, { -11488, 10, -4 }, { 18512, 10, -4 }, { 23512, 10, -4 }, { 23512, 10, -4 }, { 33512, 10, -4 }, { 33512, 10, -4 }, { 38512, 10, -4 }, { 3512, 10, -4 }, { -6488, 10, -4 }, { -11488, 10, -4 }, { -6488, 10, -4 }, { -21488, 10, -4 }, { -742, 10, -3 }, { -11488, 10, -4 }, { 3512, 10, -4 }, { -6488, 10, -4 }, { 3512, 10, -4 }, { 8512, 10, -4 }, { -26488, 10, -4 }, { -14852, 10, -4 }, { -23512, 10, -4 }, { -6696, 10, -4 }, { 372, 10, -3 }, { -2242, 10, -3 }, { -29852, 10, -4 }, { -38512, 10, -4 }, { 15412, 10, -4 }, { 24589, 10, -4 }, { 17686, 10, -4 }, { 17686, 10, -4 }, { 24589, 10, -4 }, { 39338, 10, -4 }, { 32436, 10, -4 }, { 32436, 10, -4 }, { 39338, 10, -4 }, { 43262, 10, -4 }, { 43262, 10, -4 }, { 5412, 10, -4 }, { -3388, 10, -4 }, { -1356, 10, -4 }, { -17688, 10, -4 }, { 6612, 10, -4 }, { 14712, 10, -4 }, { -14204, 10, -4 }, { -29176, 10, -4 }, { -12533, 10, -4 }, { -5635, 10, -4 }, { 2659, 10, -4 }, { 9557, 10, -4 }, { -16356, 10, -4 }, { -29204, 10, -4 }, { -44176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 16, 17, 18, 18, 20, 21, 22, 23, 24, 26, 27, 31, 32 }, aid2 { 17, 28, 26, 33, 15, 20, 21, 22, 27, 23, 25, 24, 25, 31, 28, 32, 33 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 689, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B3800600000000000000000000000000122400000346080 00000000000091F000001E0410000000082CE5D006B0C783C004088C0025525000830880252A10 4888998EECC80D6632E4B5BB96392AE6D619EAE987B85803000040000200004000008000040000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(cyclohexylamino)-2-oxo-1-(2-thienyl)ethyl]-N-(2,3-dihy dro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-di hydro-1,4-benzodioxin-6-yl)-2-thiophenecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-di hydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(cyclohexylamino)-2-oxidanylidene-1-thiophen-2-yl-ethyl ]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(cyclohexylamino)-2-keto-1-(2-thienyl)ethyl]-N-(2,3-dih ydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C25H26N2O4S2/c28-24(26-17-6-2-1-3-7-17)23(21-8-4-14 -32-21)27(25(29)22-9-5-15-33-22)18-10-11-19-20(16-18)31-13-12-30-19/h4-5,8-11, 14-17,23H,1-3,6-7,12-13H2,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "JTBBALCKNBRWET-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 52, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 482133399, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C25H26N2O4S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 48261494, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC(CC1)NC(=O)C(C2=CC=CS2)N(C3=CC4=C(C=C3)OCCO4)C(=O)C5=CC =CS5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC(CC1)NC(=O)C(C2=CC=CS2)N(C3=CC4=C(C=C3)OCCO4)C(=O)C5=CC =CS5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 124, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 482133399, 10, -6 } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }