PC-Compounds ::= { { id { id cid 70302775 }, 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, 69, 70 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 24, 24, 26, 28, 28, 29, 30, 30, 31, 31, 32, 32, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 41 }, aid2 { 33, 39, 15, 17, 27, 32, 35, 12, 14, 50, 25, 28, 58, 23, 29, 25, 29, 27, 62, 63, 12, 13, 42, 43, 44, 45, 16, 46, 47, 15, 48, 49, 20, 27, 51, 52, 18, 22, 21, 24, 21, 23, 25, 22, 53, 54, 55, 26, 26, 56, 57, 30, 31, 59, 33, 60, 34, 61, 33, 34, 64, 36, 65, 66, 37, 38, 39, 67, 40, 68, 41, 41, 69, 70 }, order { single, single, single, single, double, 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, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 142298, 10, -4 }, { 20309, 10, -3 }, { 89476, 10, -4 }, { 39467, 10, -4 }, { 159733, 10, -4 }, { 65682, 10, -4 }, { 125326, 10, -4 }, { 125442, 10, -4 }, { 134502, 10, -4 }, { 23644, 10, -4 }, { 51669, 10, -4 }, { 61615, 10, -4 }, { 47602, 10, -4 }, { 75627, 10, -4 }, { 79695, 10, -4 }, { 37657, 10, -4 }, { 90521, 10, -4 }, { 99182, 10, -4 }, { 116502, 10, -4 }, { 74695, 10, -4 }, { 107842, 10, -4 }, { 81386, 10, -4 }, { 116502, 10, -4 }, { 99182, 10, -4 }, { 125442, 10, -4 }, { 107842, 10, -4 }, { 3359, 10, -3 }, { 133928, 10, -4 }, { 134502, 10, -4 }, { 133812, 10, -4 }, { 142645, 10, -4 }, { 151131, 10, -4 }, { 142414, 10, -4 }, { 151247, 10, -4 }, { 168451, 10, -4 }, { 177053, 10, -4 }, { 18577, 10, -3 }, { 176937, 10, -4 }, { 194372, 10, -4 }, { 185539, 10, -4 }, { 194256, 10, -4 }, { 52102, 10, -4 }, { 45654, 10, -4 }, { 61182, 10, -4 }, { 6763, 10, -3 }, { 4717, 10, -3 }, { 53618, 10, -4 }, { 75195, 10, -4 }, { 81643, 10, -4 }, { 62038, 10, -4 }, { 38089, 10, -4 }, { 31641, 10, -4 }, { 68529, 10, -4 }, { 107842, 10, -4 }, { 80097, 10, -4 }, { 93812, 10, -4 }, { 107842, 10, -4 }, { 119921, 10, -4 }, { 13986, 10, -3 }, { 128407, 10, -4 }, { 142717, 10, -4 }, { 21122, 10, -4 }, { 2, 10, 0 }, { 156652, 10, -4 }, { 172491, 10, -4 }, { 164521, 10, -4 }, { 185842, 10, -4 }, { 171532, 10, -4 }, { 185467, 10, -4 }, { 19959, 10, -3 } }, y { { -20821, 10, -4 }, { -6523, 10, -4 }, { 9778, 10, -4 }, { -40069, 10, -4 }, { -11022, 10, -4 }, { -2482, 10, -4 }, { 9377, 10, -4 }, { 40069, 10, -4 }, { 24515, 10, -4 }, { -33024, 10, -4 }, { -12663, 10, -4 }, { -11618, 10, -4 }, { -21798, 10, -4 }, { -1437, 10, -4 }, { 7698, 10, -4 }, { -22844, 10, -4 }, { 19723, 10, -4 }, { 24723, 10, -4 }, { 24723, 10, -4 }, { 16359, 10, -4 }, { 19723, 10, -4 }, { 2379, 10, -3 }, { 34723, 10, -4 }, { 34723, 10, -4 }, { 19376, 10, -4 }, { 39723, 10, -4 }, { -31979, 10, -4 }, { 4277, 10, -4 }, { 34931, 10, -4 }, { -5722, 10, -4 }, { 9177, 10, -4 }, { -5923, 10, -4 }, { -10822, 10, -4 }, { 4077, 10, -4 }, { -6123, 10, -4 }, { -11223, 10, -4 }, { -6323, 10, -4 }, { -21222, 10, -4 }, { -11423, 10, -4 }, { -26322, 10, -4 }, { -21422, 10, -4 }, { -6478, 10, -4 }, { -11163, 10, -4 }, { -17803, 10, -4 }, { -13118, 10, -4 }, { -27983, 10, -4 }, { -23298, 10, -4 }, { -7622, 10, -4 }, { -2937, 10, -4 }, { 2534, 10, -4 }, { -16659, 10, -4 }, { -21344, 10, -4 }, { 17007, 10, -4 }, { 13523, 10, -4 }, { 29855, 10, -4 }, { 37823, 10, -4 }, { 45923, 10, -4 }, { 6339, 10, -4 }, { 38052, 10, -4 }, { -876, 10, -3 }, { 15376, 10, -4 }, { -38688, 10, -4 }, { -28009, 10, -4 }, { 7114, 10, -4 }, { -142, 10, -3 }, { -1328, 10, -4 }, { -124, 10, -4 }, { -2426, 10, -3 }, { -32521, 10, -4 }, { -24584, 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, 15, 17, 18, 18, 19, 19, 19, 20, 23, 24, 28, 28, 30, 31, 32, 32, 36, 36, 37, 38, 39, 40 }, aid2 { 15, 17, 23, 29, 25, 29, 20, 22, 21, 24, 21, 23, 25, 22, 26, 26, 30, 31, 33, 34, 33, 34, 37, 38, 39, 40, 41, 41 } } } } } }, 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 { 814, 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 13 }, { 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 E009D8A1BE6FD88E2EF3C5FFFB873D28ECD013D8E9A7B8D9F39E08400200020208001080040004 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 "5-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quin azolin-6-yl]-2-furyl]methylamino]pentanamide" }, { 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 "5-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-q uinazolinyl]-2-furanyl]methylamino]pentanamide" }, { 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 "5-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quin azolin-6-yl]furan-2-yl]methylamino]pentanamide" }, { 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 "5-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quin azolin-6-yl]furan-2-yl]methylamino]pentanamide" }, { 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 "5-[[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]a mino]quinazolin-6-yl]furan-2-yl]methylamino]pentanamide" }, { 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 "5-[[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazoli n-6-yl]-2-furyl]methylamino]valeramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H29ClFN5O3/c32-26-16-23(8-11-29(26)40-18-20-4- 3-5-22(33)14-20)38-31-25-15-21(7-10-27(25)36-19-37-31)28-12-9-24(41-28)17-35-1 3-2-1-6-30(34)39/h3-5,7-12,14-16,19,35H,1-2,6,13,17-18H2,(H2,34,39)(H,36,37,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AGJZYRAOIKMEKH-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 { 53, 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 "573.1942957" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H29ClFN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "574.0" }, { 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)CNCCCCC(=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)CNCCCCC(=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 "573.1942957" } }, count { heavy-atom 41, 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 } } }