PC-Compound ::= { id { id cid 11626560 }, 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 }, element { cl, cl, f, o, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 24, 24, 25, 25, 25, 26, 27, 28, 29, 29, 30 }, aid2 { 26, 27, 28, 21, 22, 7, 10, 15, 13, 14, 40, 17, 20, 23, 23, 50, 51, 11, 12, 31, 14, 34, 35, 13, 32, 33, 36, 37, 38, 39, 16, 41, 17, 18, 42, 19, 20, 21, 43, 44, 23, 24, 25, 45, 26, 27, 46, 47, 48, 28, 29, 30, 30, 49, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 22, above 4, top 24, bottom 25, below 45, parity clockwise, 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 }, conformers { { x { { 68671, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 75837, 10, -4 }, { 105673, 10, -4 }, { 70837, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 85782, 10, -4 }, { 9166, 10, -3 }, { 8985, 10, -3 }, { 99795, 10, -4 }, { 101605, 10, -4 }, { 69146, 10, -4 }, { 6001, 10, -3 }, { 61056, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 83261, 10, -4 }, { 90282, 10, -4 }, { 83834, 10, -4 }, { 86088, 10, -4 }, { 93369, 10, -4 }, { 105367, 10, -4 }, { 98086, 10, -4 }, { 101173, 10, -4 }, { 107621, 10, -4 }, { 111839, 10, -4 }, { 70435, 10, -4 }, { 56448, 10, -4 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5691, 10, -3 }, { 6538, 10, -3 }, { 6311, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 5135, 10, -3 } }, y { { 18512, 10, -4 }, { 18512, 10, -4 }, { 38512, 10, -4 }, { 3512, 10, -4 }, { -29852, 10, -4 }, { -26716, 10, -4 }, { -38512, 10, -4 }, { -21488, 10, -4 }, { -6488, 10, -4 }, { -28807, 10, -4 }, { -36897, 10, -4 }, { -19671, 10, -4 }, { -18626, 10, -4 }, { -35852, 10, -4 }, { -2242, 10, -3 }, { -26488, 10, -4 }, { -36433, 10, -4 }, { -21488, 10, -4 }, { -11488, 10, -4 }, { -26488, 10, -4 }, { -6488, 10, -4 }, { 8512, 10, -4 }, { -11488, 10, -4 }, { 18512, 10, -4 }, { 3512, 10, -4 }, { 23512, 10, -4 }, { 23512, 10, -4 }, { 33512, 10, -4 }, { 33512, 10, -4 }, { 38512, 10, -4 }, { -34471, 10, -4 }, { -13486, 10, -4 }, { -18171, 10, -4 }, { -39615, 10, -4 }, { -42857, 10, -4 }, { -15908, 10, -4 }, { -12666, 10, -4 }, { -42036, 10, -4 }, { -37351, 10, -4 }, { -26068, 10, -4 }, { -16356, 10, -4 }, { -40582, 10, -4 }, { -8388, 10, -4 }, { -32688, 10, -4 }, { 2312, 10, -4 }, { -1857, 10, -4 }, { 412, 10, -4 }, { 8882, 10, -4 }, { 36612, 10, -4 }, { -9588, 10, -4 }, { -288, 10, -4 }, { 44712, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 8, 8, 15, 16, 18, 18, 19, 21, 22, 24, 24, 26, 27, 28, 29 }, aid2 { 7, 15, 17, 20, 23, 16, 17, 19, 20, 21, 23, 4, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 558, 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 6 }, { 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 5 }, { 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 '00000371E07BA1000600000000000000000000000001600000003C5880 00000000000001F000001F02180000000C3EE19A2E3FB692C81400A20232676404928C2931E520 18D8A02F4E988E26E2C5F3DB87BC28E4D813D8E827B0D0A20E8000000000810000000000000102 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 "3-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-5-[1-(4-pipe ridyl)pyrazol-4-yl]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 "3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piper idinyl)-4-pyrazolyl]-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 "3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidi n-4-ylpyrazol-4-yl)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 "3-[(1R)-1-[2,6-bis(chloranyl)-3-fluoranyl-phenyl]ethoxy]-5-( 1-piperidin-4-ylpyrazol-4-yl)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 "[3-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-5-[1-(4-pip eridyl)pyrazol-4-yl]-2-pyridyl]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/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30- 18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H 2,1H3,(H2,25,27)/t12-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "KTEIFNKAUNYNJU-GFCCVEGCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 37, 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 { 449118544, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H22Cl2FN5O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 450336683, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNC C4)N" }, { 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 { 78, 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 { 449118544, 10, -6 } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }