PC-Compounds ::= { { id { id cid 42628509 }, 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 { 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, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 32, 32 }, aid2 { 30, 9, 10, 13, 11, 12, 14, 19, 20, 48, 20, 21, 20, 24, 21, 22, 49, 27, 30, 56, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 15, 16, 41, 42, 43, 17, 44, 18, 45, 19, 46, 19, 47, 23, 25, 26, 24, 50, 51, 28, 52, 29, 53, 28, 29, 54, 55, 31, 32, 57, 58, 59 }, order { double, 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, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 149904, 10, -4 }, { 167224, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 149904, 10, -4 }, { 158564, 10, -4 }, { 158564, 10, -4 }, { 167224, 10, -4 }, { 141244, 10, -4 }, { 175885, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 147783, 10, -4 }, { 143798, 10, -4 }, { 154579, 10, -4 }, { 162549, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 169345, 10, -4 }, { 17333, 10, -3 }, { 178985, 10, -4 }, { 181254, 10, -4 }, { 172785, 10, -4 }, { 146613, 10, -4 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 118554, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 2, 10, 0 } }, y { { -94, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { 206, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 206, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 21426, 10, -4 }, { 14523, 10, -4 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { 25349, 10, -4 }, { 25349, 10, -4 }, { -226, 10, -4 }, { 6677, 10, -4 }, { 15231, 10, -4 }, { 237, 10, -2 }, { 25969, 10, -4 }, { -125, 10, -2 }, { 118, 10, -2 }, { -206, 10, -2 }, { 37, 10, -2 }, { -206, 10, -2 }, { -206, 10, -2 }, { 37, 10, -2 }, { 118, 10, -2 }, { 37, 10, -2 }, { -206, 10, -2 }, { 118, 10, -2 }, { -125, 10, -2 }, { 118, 10, -2 }, { 118, 10, -2 }, { 37, 10, -2 }, { -56, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 13, 13, 15, 16, 17, 18, 21, 22, 22, 23, 25, 26, 27, 27 }, aid2 { 20, 21, 20, 24, 15, 16, 17, 18, 19, 19, 23, 25, 26, 24, 28, 29, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 593, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BA0000000000000000000000000000000000000003C78 8100000000000001D000001E00100000000808C192043FF097C81000A800377774008280293102 A009D8203864D88868E2C0D9D1942408689402C8C8A71000000000008000000000000001000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl ]amino]phenyl]prop-2-enamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[[2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl ]amino]phenyl]-2-propenamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimid in-4-yl]amino]phenyl]prop-2-enamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl ]amino]phenyl]prop-2-enamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidi n-4-yl]amino]phenyl]prop-2-enamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[[2-[4-(4-methylpiperazino)anilino]pyrimidin-4-yl]ami no]phenyl]acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H27N7O/c1-3-23(32)27-19-6-4-18(5-7-19)26-22-12 -13-25-24(29-22)28-20-8-10-21(11-9-20)31-16-14-30(2)15-17-31/h3-13H,1,14-17H2, 2H3,(H,27,32)(H2,25,26,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PQYHOLBZJPLDEA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.22770851" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H27N7O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=CC(=N3)NC4=CC=C(C=C4)NC(=O) C=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=CC(=N3)NC4=CC=C(C=C4)NC(=O) C=C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 854, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.22770851" } }, 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 -1 } } }