PC-Compound ::= { id { id cid 49787748 }, 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 }, element { s, s, f, n, n, 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 19, 22, 22, 23, 9, 12, 13, 14, 17, 18, 18, 20, 46, 21, 27, 22, 25, 10, 11, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 15, 16, 17, 42, 18, 43, 19, 44, 45, 21, 47, 48, 24, 25, 26, 28, 49, 29, 31, 50, 51, 30, 32, 30, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 61, 62 }, conformers { { x { { 80622, 10, -4 }, { 90327, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 98418, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 100109, 10, -4 }, { 2866, 10, -3 }, { 105109, 10, -4 }, { 104176, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 115054, 10, -4 }, { 2, 10, 0 }, { 98298, 10, -4 }, { 2866, 10, -3 }, { 68671, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 40611, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2866, 10, -3 }, { 108483, 10, -4 }, { 109316, 10, -4 }, { 14631, 10, -4 }, { 115702, 10, -4 }, { 12122, 10, -3 }, { 114406, 10, -4 }, { 14631, 10, -4 }, { 93282, 10, -4 }, { 94654, 10, -4 }, { 103314, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -17875, 10, -4 }, { -3282, 10, -3 }, { 52125, 10, -4 }, { 22125, 10, -4 }, { -7875, 10, -4 }, { -7875, 10, -4 }, { -32875, 10, -4 }, { -18808, 10, -4 }, { 42125, 10, -4 }, { 37125, 10, -4 }, { 37125, 10, -4 }, { 27125, 10, -4 }, { 27125, 10, -4 }, { 12125, 10, -4 }, { 7125, 10, -4 }, { 7125, 10, -4 }, { -2875, 10, -4 }, { -2875, 10, -4 }, { -7875, 10, -4 }, { -17875, 10, -4 }, { -22875, 10, -4 }, { -22875, 10, -4 }, { -34899, 10, -4 }, { -17875, 10, -4 }, { -26239, 10, -4 }, { -44035, 10, -4 }, { -37875, 10, -4 }, { -22875, 10, -4 }, { -25194, 10, -4 }, { -32875, 10, -4 }, { -52125, 10, -4 }, { -47875, 10, -4 }, { 45225, 10, -4 }, { 36048, 10, -4 }, { 42951, 10, -4 }, { 42951, 10, -4 }, { 36048, 10, -4 }, { 21299, 10, -4 }, { 28202, 10, -4 }, { 28202, 10, -4 }, { 21299, 10, -4 }, { 10225, 10, -4 }, { 10225, 10, -4 }, { -8952, 10, -4 }, { -2049, 10, -4 }, { -4775, 10, -4 }, { -23701, 10, -4 }, { -16798, 10, -4 }, { -11675, 10, -4 }, { -48495, 10, -4 }, { -40568, 10, -4 }, { -19775, 10, -4 }, { -3136, 10, -3 }, { -24546, 10, -4 }, { -19028, 10, -4 }, { -35975, 10, -4 }, { -48481, 10, -4 }, { -57141, 10, -4 }, { -55769, 10, -4 }, { -47875, 10, -4 }, { -54075, 10, -4 }, { -47875, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 7, 7, 8, 8, 14, 14, 15, 16, 21, 23, 24, 27, 28 }, aid2 { 22, 23, 17, 18, 21, 27, 22, 25, 15, 16, 17, 18, 24, 25, 28, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 565, 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 1 }, { 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 8 }, { 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 '00000371E07B81006000000000000000000000000001600000002C58B0 00000000000001F800001D04100000000808C55604B3F193C81008A4012662640082F1A9610A38 0998B43864988860E2E0D9D1942408689002C8C827108000000000000000000000000000000000 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 "6-[(5-ethyl-4-methyl-thiazol-2-yl)sulfanylmethyl]-4-(4-fluor o-1-piperidyl)-N-[(6-methyl-2-pyridyl)methyl]pyridin-2-amine" }, { 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 "6-[[(5-ethyl-4-methyl-2-thiazolyl)thio]methyl]-4-(4-fluoro-1 -piperidinyl)-N-[(6-methyl-2-pyridinyl)methyl]-2-pyridinamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(4-f luoropiperidin-1-yl)-N-[(6-methylpyridin-2-yl)methyl]pyridin-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-[(5-ethyl-4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(4-f luoranylpiperidin-1-yl)-N-[(6-methylpyridin-2-yl)methyl]pyridin-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[6-[[(5-ethyl-4-methyl-thiazol-2-yl)thio]methyl]-4-(4-fluoro piperidino)-2-pyridyl]-[(6-methyl-2-pyridyl)methyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C24H30FN5S2/c1-4-22-17(3)28-24(32-22)31-15-20-12-21 (30-10-8-18(25)9-11-30)13-23(29-20)26-14-19-7-5-6-16(2)27-19/h5-7,12-13,18H,4, 8-11,14-15H2,1-3H3,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "PCOWPILGHCPPAJ-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 { 57, 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 { 471192666, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C24H30FN5S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 471656903, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCC(CC3)F)NCC4=CC=CC(=N4)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCC(CC3)F)NCC4=CC=CC(=N4)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 { 108, 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 { 471192666, 10, -6 } } }, count { heavy-atom 32, 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 } }