PC-Compound ::= { id { id cid 5291 }, 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 }, element { o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37 }, aid2 { 21, 9, 10, 13, 11, 12, 14, 21, 22, 55, 23, 29, 59, 29, 30, 29, 33, 35, 37, 11, 38, 39, 12, 40, 41, 42, 43, 44, 45, 15, 46, 47, 48, 49, 50, 16, 17, 18, 51, 19, 52, 20, 53, 20, 54, 21, 24, 26, 24, 25, 56, 27, 28, 27, 57, 58, 60, 61, 62, 31, 32, 34, 35, 33, 63, 64, 36, 65, 66, 37, 67, 68 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, 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, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 71962, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 57932, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { -5, 10, -1 }, { -3, 10, 0 }, { -5, 10, 0 }, { 1, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 4, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { -45, 10, -1 }, { -45, 10, -1 }, { -2, 10, 0 }, { -6, 10, 0 }, { -15, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { 0, 10, 0 }, { -5, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { 6, 10, 0 }, { 3, 10, 0 }, { 45, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { -36077, 10, -4 }, { -29174, 10, -4 }, { -29174, 10, -4 }, { -36077, 10, -4 }, { -50826, 10, -4 }, { -43923, 10, -4 }, { -43923, 10, -4 }, { -50826, 10, -4 }, { -14174, 10, -4 }, { -21077, 10, -4 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { -262, 10, -2 }, { -19, 10, -2 }, { -181, 10, -2 }, { 62, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 38, 10, -2 }, { 119, 10, -2 }, { 431, 10, -2 }, { 24631, 10, -4 }, { 331, 10, -2 }, { 35369, 10, -4 }, { 581, 10, -2 }, { 662, 10, -2 }, { 269, 10, -2 }, { 512, 10, -2 }, { 188, 10, -2 }, { 269, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 15, 15, 16, 17, 18, 19, 22, 22, 23, 23, 25, 26, 30, 31, 31, 32, 34, 36 }, aid2 { 29, 30, 29, 33, 35, 37, 16, 17, 18, 19, 20, 20, 24, 26, 24, 25, 27, 27, 32, 34, 35, 33, 36, 37 } } } } } }, 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 { 706, 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 7 }, { 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 7 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C78B1 02000000000001F400001E00100000000C08C19E043FD097C81000A803357774008280293502A0 09D8213864D88868F2C0DDD1942508689402C8C9A71888008E4800000004020000900000000804 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-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyri dyl)pyrimidin-2-yl]amino]phenyl]benzamide" }, { 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-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyri dinyl)-2-pyrimidinyl]amino]phenyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin -3-ylpyrimidin-2-yl)amino]phenyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin -3-ylpyrimidin-2-yl)amino]phenyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[(4-methylpiperazino)methyl]-N-[4-methyl-3-[[4-(3-pyridyl) pyrimidin-2-yl]amino]phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26( 33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h 3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "KTUFNOKKBVMGRW-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 { 35, 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 { 493259009, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C29H31N7O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 49360274, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4 )C5=CN=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4 )C5=CN=CC=C5" }, { 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 { 863, 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 { 493259009, 10, -6 } } }, count { heavy-atom 37, 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 6 } }