PC-Compounds ::= { { id { id cid 68684143 }, 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 }, element { cl, f, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 22, 36, 13, 15, 51, 14, 52, 53, 15, 19, 17, 19, 9, 10, 13, 37, 9, 11, 14, 38, 39, 40, 12, 41, 42, 12, 43, 44, 45, 46, 47, 48, 49, 50, 16, 17, 18, 20, 21, 54, 23, 22, 55, 22, 56, 24, 57, 25, 58, 26, 27, 29, 59, 30, 60, 29, 30, 31, 61, 62, 32, 33, 34, 63, 35, 64, 36, 65, 36, 66 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 9, top 10, bottom 13, below 37, parity any, type tetrahedral }, tetrahedral { center 8, above 9, top 11, bottom 14, below 38, parity any, type tetrahedral }, planar { left 23, ltop 19, lbottom 57, right 24, rtop 58, rbottom 25, parity opposite, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 141904, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 107263, 10, -4 }, { 107263, 10, -4 }, { 98602, 10, -4 }, { 115923, 10, -4 }, { 124583, 10, -4 }, { 115923, 10, -4 }, { 133244, 10, -4 }, { 124583, 10, -4 }, { 133244, 10, -4 }, { 69331, 10, -4 }, { 55301, 10, -4 }, { 53181, 10, -4 }, { 49196, 10, -4 }, { 78728, 10, -4 }, { 74742, 10, -4 }, { 59976, 10, -4 }, { 67947, 10, -4 }, { 74742, 10, -4 }, { 78728, 10, -4 }, { 70067, 10, -4 }, { 66082, 10, -4 }, { 4452, 10, -3 }, { 40535, 10, -4 }, { 49932, 10, -4 }, { 41272, 10, -4 }, { 5201, 10, -3 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 23284, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 84573, 10, -4 }, { 112632, 10, -4 }, { 98602, 10, -4 }, { 124583, 10, -4 }, { 110554, 10, -4 }, { 138613, 10, -4 }, { 124583, 10, -4 } }, y { { 24292, 10, -4 }, { 5405, 10, -3 }, { -595, 10, -3 }, { -5095, 10, -3 }, { 905, 10, -3 }, { 2405, 10, -3 }, { -2095, 10, -3 }, { -3595, 10, -3 }, { -2595, 10, -3 }, { -2595, 10, -3 }, { -4095, 10, -3 }, { -3595, 10, -3 }, { -1095, 10, -3 }, { -4095, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 1905, 10, -3 }, { 3703, 10, -4 }, { 1905, 10, -3 }, { 24397, 10, -4 }, { 8842, 10, -4 }, { 19258, 10, -4 }, { 2405, 10, -3 }, { 1905, 10, -3 }, { 2405, 10, -3 }, { 1905, 10, -3 }, { 3405, 10, -3 }, { 3405, 10, -3 }, { 2405, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { 3405, 10, -3 }, { 4905, 10, -3 }, { 3905, 10, -3 }, { 5405, 10, -3 }, { 4905, 10, -3 }, { -1785, 10, -3 }, { -4215, 10, -3 }, { -20124, 10, -4 }, { -27027, 10, -4 }, { -27027, 10, -4 }, { -20124, 10, -4 }, { -457, 10, -2 }, { -457, 10, -2 }, { -41776, 10, -4 }, { -34873, 10, -4 }, { -12027, 10, -4 }, { -5124, 10, -4 }, { -35124, 10, -4 }, { -42027, 10, -4 }, { -905, 10, -3 }, { -5405, 10, -3 }, { -5405, 10, -3 }, { -2496, 10, -4 }, { 30596, 10, -4 }, { 5721, 10, -4 }, { 3025, 10, -3 }, { 1285, 10, -3 }, { 1285, 10, -3 }, { 3715, 10, -3 }, { 2095, 10, -3 }, { 4525, 10, -3 }, { 2785, 10, -3 }, { 5215, 10, -3 }, { 3595, 10, -3 }, { 6025, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 15, 16, 16, 17, 18, 20, 21, 25, 25, 26, 27, 28, 28, 31, 31, 32, 33, 34, 35 }, aid2 { 15, 19, 17, 19, 13, 14, 16, 17, 18, 20, 21, 22, 22, 26, 27, 29, 30, 29, 30, 32, 33, 34, 35, 36, 36 } } } } } }, 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 { 69, 10, 1 } }, { 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 5 }, { 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371E07B81000400000000000000000000000000000000003C60 C1820000000000B1F400001D02100000000D0AC11F2C31F0F6C81000A003266264008280292107 A00998A03866988828A2C1DBD1842408689002C8C8271080C00EC4000000020200008800040004 040000000000000000'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 "N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-[(E)-2-[4 -(4-fluorophenyl)phenyl]vinyl]quinazolin-4-amine" }, { 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 "N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-[(E)-2-[4 -(4-fluorophenyl)phenyl]ethenyl]-4-quinazolinamine" }, { 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 "N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-[( E)-2-[4-(4-fluorophenyl)phenyl]ethenyl]quinazolin-4-amine" }, { 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 "N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-[(E)-2-[4 -(4-fluorophenyl)phenyl]ethenyl]quinazolin-4-amine" }, { 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 "N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloranyl-2-[(E)-2 -[4-(4-fluorophenyl)phenyl]ethenyl]quinazolin-4-amine" }, { 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 "[3-(aminomethyl)cyclohexyl]methyl-[7-chloro-2-[(E)-2-[4-(4 -fluorophenyl)phenyl]vinyl]quinazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H30ClFN4/c31-25-11-14-27-28(17-25)35-29(36-30( 27)34-19-22-3-1-2-21(16-22)18-33)15-6-20-4-7-23(8-5-20)24-9-12-26(32)13-10-24/ h4-15,17,21-22H,1-3,16,18-19,33H2,(H,34,35,36)/b15-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JDMIZXKDERTFGQ-GIDUJCDVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 75, 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 "500.2143028" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H30ClFN4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "501.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CC(C1)CNC2=NC(=NC3=C2C=CC(=C3)Cl)C=CC4=CC=C(C=C4)C5=C C=C(C=C5)F)CN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CC(C1)CNC2=NC(=NC3=C2C=CC(=C3)Cl)/C=C/C4=CC=C(C=C4)C5 =CC=C(C=C5)F)CN" }, { 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 { 638, 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 "500.2143028" } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }