
 MLS000771330

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    4.0149    2.8730    5.2854 O   0  0  0  0  0
    3.9767    3.5723    4.1097 C   0  0  0  0  0
    4.6350    4.7668    3.8120 C   0  0  0  0  0
    4.5092    5.3623    2.5557 C   0  0  0  0  0
    3.7104    4.7757    1.5651 C   0  0  0  0  0
    3.0412    3.5823    1.8626 C   0  0  0  0  0
    3.1757    2.9893    3.1229 C   0  0  0  0  0
    3.5913    5.4166    0.2058 C   0  0  0  0  0
    2.9082    6.6698    0.3399 O   0  0  0  0  0
    3.6201    7.7787    0.0309 C   0  0  0  0  0
    4.7777    7.8093   -0.3521 O   0  0  0  0  0
    2.7901    8.9989    0.2307 C   0  0  0  0  0
    3.3645   10.2455   -0.0628 C   0  0  0  0  0
    2.6368   11.4270    0.1059 C   0  0  0  0  0
    1.3168   11.3433    0.5750 C   0  0  0  0  0
    0.7307   10.1092    0.8719 C   0  0  0  0  0
    1.4695    8.9370    0.7005 C   0  0  0  0  0
    0.5531   12.5999    0.7462 C   0  0  0  0  0
   -0.6209   12.5886    1.1021 O   0  0  0  0  0
    1.2671   13.7363    0.4641 N   0  0  0  0  0
    0.7390   15.0739    0.5093 C   0  0  0  0  0
    1.9840   15.9451    0.4869 C   0  0  0  0  0
    3.0058   15.1199   -0.2933 C   0  0  0  0  0
    2.5605   13.7172   -0.0125 C   0  0  0  0  0
    3.2585   12.6521   -0.2085 N   0  0  0  0  0
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    5.0455    6.2878    2.3607 H   0  0  0  0  0
    2.4116    3.0991    1.1182 H   0  0  0  0  0
    2.6532    2.0594    3.3371 H   0  0  0  0  0
    2.9841    4.7930   -0.4596 H   0  0  0  0  0
    4.5829    5.4987   -0.2540 H   0  0  0  0  0
    4.3891   10.3066   -0.4279 H   0  0  0  0  0
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    1.0022    7.9844    0.9390 H   0  0  0  0  0
    0.1223   15.2254    1.3999 H   0  0  0  0  0
    0.1211   15.2268   -0.3823 H   0  0  0  0  0
    2.3464   16.0960    1.5114 H   0  0  0  0  0
    1.8050   16.9296    0.0461 H   0  0  0  0  0
    2.9384   15.3053   -1.3700 H   0  0  0  0  0
    4.0296   15.2928    0.0472 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000771330

>  <PubChem CID>
2514495

>  <Formula>
C20H17FN2O4

>  <Molecular Weight>
368.364000

>  <IUPAC Name>
(3-fluoro-4-methoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)COC(=O)C2=CC3=C(C=C2)C(=O)N4CCCC4=N3)F

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)COC(=O)C2=CC3=C(C=C2)C(=O)N4CCCC4=N3)F

>  <InChI Std. ID>
InChI=1S/C20H17FN2O4/c1-26-17-7-4-12(9-15(17)21)11-27-20(25)13-5-6-14-16(10-13)22-18-3-2-8-23(18)19(14)24/h4-7,9-10H,2-3,8,11H2,1H3

>  <InChI Key>
BAABFLPXHTWGFU-UHFFFAOYSA-N

