PC-Compounds ::= { { id { id cid 24823177 }, 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 }, element { o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 20, 57, 8, 9, 12, 10, 11, 13, 19, 23, 49, 21, 24, 53, 23, 24, 23, 30, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 14, 40, 41, 42, 43, 44, 15, 16, 17, 45, 18, 46, 19, 47, 19, 48, 21, 22, 50, 51, 52, 25, 26, 27, 28, 54, 29, 55, 30, 56, 31, 58, 31, 59, 60, 61 }, order { single, single, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 1, top 21, bottom 22, below 50, 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, 60, 61 }, conformers { { x { { 45981, 10, -4 }, { 141244, 10, -4 }, { 158564, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 149904, 10, -4 }, { 158564, 10, -4 }, { 132583, 10, -4 }, { 167224, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 135138, 10, -4 }, { 139123, 10, -4 }, { 153889, 10, -4 }, { 145919, 10, -4 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 16467, 10, -3 }, { 160685, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 164124, 10, -4 }, { 172594, 10, -4 }, { 170324, 10, -4 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 101233, 10, -4 }, { 97942, 10, -4 }, { 5135, 10, -3 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 66592, 10, -4 }, { 40611, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 14631, 10, -4 } }, y { { -1345, 10, -3 }, { 1155, 10, -3 }, { 155, 10, -3 }, { -345, 10, -3 }, { -345, 10, -3 }, { -345, 10, -3 }, { 1155, 10, -3 }, { 155, 10, -3 }, { 1655, 10, -3 }, { -345, 10, -3 }, { 1155, 10, -3 }, { 1655, 10, -3 }, { -345, 10, -3 }, { 1155, 10, -3 }, { 155, 10, -3 }, { 1655, 10, -3 }, { -345, 10, -3 }, { 1155, 10, -3 }, { 155, 10, -3 }, { -345, 10, -3 }, { 155, 10, -3 }, { 155, 10, -3 }, { 155, 10, -3 }, { 155, 10, -3 }, { -345, 10, -3 }, { 1155, 10, -3 }, { 1155, 10, -3 }, { 155, 10, -3 }, { 1655, 10, -3 }, { 1655, 10, -3 }, { 1155, 10, -3 }, { 2627, 10, -4 }, { -4276, 10, -4 }, { 213, 10, -2 }, { 213, 10, -2 }, { -8199, 10, -4 }, { -8199, 10, -4 }, { 10473, 10, -4 }, { 17376, 10, -4 }, { 213, 10, -2 }, { 213, 10, -2 }, { -8819, 10, -4 }, { -655, 10, -3 }, { 1919, 10, -4 }, { -155, 10, -3 }, { 2275, 10, -3 }, { -965, 10, -3 }, { 1465, 10, -3 }, { -965, 10, -3 }, { -655, 10, -3 }, { 6299, 10, -4 }, { 6299, 10, -4 }, { -965, 10, -3 }, { -965, 10, -3 }, { 1465, 10, -3 }, { 1465, 10, -3 }, { -1655, 10, -3 }, { -155, 10, -3 }, { 2275, 10, -3 }, { 2275, 10, -3 }, { 1465, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 14, 14, 15, 16, 17, 18, 20, 22, 22, 24, 25, 26, 27, 28, 29 }, aid2 { 23, 24, 23, 30, 15, 16, 17, 18, 19, 19, 1, 25, 26, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 5, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 8 }, { 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 "2021.05.07" }, value binary '00000371E07BA0000000000000000000000000000000000000003C78 8100000000000001D000001E00100800000C1CE19A063FF097C81200A002366764008280293102 A009D8A0386C988A7EA2C0D9D19474086CD003D8D82790C0A00E08000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin -4-yl]amino]-1-phenyl-ethanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-[4-[(4-methyl-1-piperazinyl)methyl]anilino]-4-pyrimi dinyl]amino]-1-phenylethanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin -4-yl]amino]-1-phenylethanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin -4-yl]amino]-1-phenylethanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]amino]pyr imidin-4-yl]amino]-1-phenyl-ethanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-[4-[(4-methylpiperazino)methyl]anilino]pyrimidin-4-y l]amino]-1-phenyl-ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H30N6O/c1-29-13-15-30(16-14-29)18-19-7-9-21(10 -8-19)27-24-25-12-11-23(28-24)26-17-22(31)20-5-3-2-4-6-20/h2-12,22,31H,13-18H2 ,1H3,(H2,25,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MOMBHYGOFWYZEM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.24810960" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H30N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)CC2=CC=C(C=C2)NC3=NC=CC(=N3)NCC(C4=CC=CC=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)CC2=CC=C(C=C2)NC3=NC=CC(=N3)NCC(C4=CC=CC=C4)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 766, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.24810960" } }, count { heavy-atom 31, 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 -1 } } }