PC-Compounds ::= { { id { id cid 70304213 }, 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 }, element { cl, f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39 }, aid2 { 30, 37, 13, 14, 29, 33, 32, 15, 23, 46, 18, 25, 50, 17, 28, 18, 28, 32, 61, 62, 13, 16, 19, 16, 17, 18, 20, 15, 21, 40, 41, 42, 22, 22, 43, 21, 44, 45, 47, 24, 48, 49, 32, 51, 52, 26, 27, 30, 53, 31, 54, 55, 30, 31, 56, 34, 57, 58, 35, 36, 37, 59, 38, 60, 39, 39, 63, 64 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, 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, 60, 61, 62, 63, 64 }, conformers { { x { { 128286, 10, -4 }, { 189077, 10, -4 }, { 75464, 10, -4 }, { 145721, 10, -4 }, { 39467, 10, -4 }, { 51669, 10, -4 }, { 111313, 10, -4 }, { 111429, 10, -4 }, { 12049, 10, -3 }, { 23644, 10, -4 }, { 85169, 10, -4 }, { 10249, 10, -3 }, { 76509, 10, -4 }, { 65682, 10, -4 }, { 61615, 10, -4 }, { 93829, 10, -4 }, { 10249, 10, -3 }, { 111429, 10, -4 }, { 85169, 10, -4 }, { 67373, 10, -4 }, { 60682, 10, -4 }, { 93829, 10, -4 }, { 47602, 10, -4 }, { 37657, 10, -4 }, { 119915, 10, -4 }, { 1198, 10, -2 }, { 128633, 10, -4 }, { 12049, 10, -3 }, { 137119, 10, -4 }, { 128401, 10, -4 }, { 137235, 10, -4 }, { 3359, 10, -3 }, { 154438, 10, -4 }, { 16304, 10, -3 }, { 171758, 10, -4 }, { 162924, 10, -4 }, { 180359, 10, -4 }, { 171526, 10, -4 }, { 180244, 10, -4 }, { 61182, 10, -4 }, { 6763, 10, -3 }, { 93829, 10, -4 }, { 798, 10, -2 }, { 66084, 10, -4 }, { 54516, 10, -4 }, { 48025, 10, -4 }, { 93829, 10, -4 }, { 4717, 10, -3 }, { 53618, 10, -4 }, { 105908, 10, -4 }, { 38089, 10, -4 }, { 31641, 10, -4 }, { 114395, 10, -4 }, { 128704, 10, -4 }, { 125847, 10, -4 }, { 142639, 10, -4 }, { 158478, 10, -4 }, { 150508, 10, -4 }, { 171829, 10, -4 }, { 15752, 10, -3 }, { 21122, 10, -4 }, { 2, 10, 0 }, { 171455, 10, -4 }, { 185577, 10, -4 } }, y { { -25912, 10, -4 }, { -11614, 10, -4 }, { 4687, 10, -4 }, { -16113, 10, -4 }, { -34979, 10, -4 }, { -7573, 10, -4 }, { 4286, 10, -4 }, { 34979, 10, -4 }, { 19424, 10, -4 }, { -27934, 10, -4 }, { 19632, 10, -4 }, { 19632, 10, -4 }, { 14632, 10, -4 }, { 2608, 10, -4 }, { -6527, 10, -4 }, { 14632, 10, -4 }, { 29632, 10, -4 }, { 14286, 10, -4 }, { 29632, 10, -4 }, { 187, 10, -2 }, { 11268, 10, -4 }, { 34632, 10, -4 }, { -16708, 10, -4 }, { -17753, 10, -4 }, { -813, 10, -4 }, { -10813, 10, -4 }, { 4086, 10, -4 }, { 29841, 10, -4 }, { -11013, 10, -4 }, { -15912, 10, -4 }, { -1014, 10, -4 }, { -26889, 10, -4 }, { -11213, 10, -4 }, { -16313, 10, -4 }, { -11414, 10, -4 }, { -26312, 10, -4 }, { -16513, 10, -4 }, { -31412, 10, -4 }, { -26513, 10, -4 }, { -12712, 10, -4 }, { -8027, 10, -4 }, { 8432, 10, -4 }, { 32732, 10, -4 }, { 24764, 10, -4 }, { 11916, 10, -4 }, { -2557, 10, -4 }, { 40832, 10, -4 }, { -22893, 10, -4 }, { -18208, 10, -4 }, { 1249, 10, -4 }, { -11568, 10, -4 }, { -16254, 10, -4 }, { -1385, 10, -3 }, { 10286, 10, -4 }, { 32961, 10, -4 }, { 2024, 10, -4 }, { -651, 10, -3 }, { -6418, 10, -4 }, { -5214, 10, -4 }, { -2935, 10, -3 }, { -33598, 10, -4 }, { -22918, 10, -4 }, { -37612, 10, -4 }, { -29674, 10, -4 } }, 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, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 8, 9, 9, 11, 11, 12, 12, 12, 13, 14, 17, 19, 20, 25, 25, 26, 27, 29, 29, 34, 34, 35, 36, 37, 38 }, aid2 { 13, 14, 17, 28, 18, 28, 16, 19, 16, 17, 18, 20, 21, 22, 22, 21, 26, 27, 30, 31, 30, 31, 35, 36, 37, 38, 39, 39 } } } } } }, 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 { 783, 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 "2021.05.07" }, value ival 8 }, { 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 11 }, { 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 '00000371E07BB1000400000000000000000000000001200000003C60 C1000000000000B1FC00001F02100000000C0EE19E2E35F6F6C81440A803A77374008288293527 E009D8A1BE6FD88E2EFBC5FFFB873D28ECD013D8E9A7B8D9F39E08400200020208001080040004 041000000000000000'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 "3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quin azolin-6-yl]-2-furyl]methylamino]propanamide" }, { 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 "3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-q uinazolinyl]-2-furanyl]methylamino]propanamide" }, { 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 "3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quin azolin-6-yl]furan-2-yl]methylamino]propanamide" }, { 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 "3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quin azolin-6-yl]furan-2-yl]methylamino]propanamide" }, { 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 "3-[[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]a mino]quinazolin-6-yl]furan-2-yl]methylamino]propanamide" }, { 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-[[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazoli n-6-yl]-2-furyl]methylamino]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H25ClFN5O3/c30-24-14-21(5-8-27(24)38-16-18-2-1 -3-20(31)12-18)36-29-23-13-19(4-7-25(23)34-17-35-29)26-9-6-22(39-26)15-33-11-1 0-28(32)37/h1-9,12-14,17,33H,10-11,15-16H2,(H2,32,37)(H,34,35,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WCUYIQRFYAKELJ-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 { 46, 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 "545.1629955" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H25ClFN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "546.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=C C=C(O5)CNCCC(=O)N)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=C C=C(O5)CNCCC(=O)N)Cl" }, { 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 { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "545.1629955" } }, count { heavy-atom 39, 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 } } }