
 CHEMBL283528

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.9452   -1.2097    2.0335 C   0  0  0  0  0
    0.9262    0.0634    1.2008 C   0  0  0  0  0
    2.3197    0.6866    1.1197 C   0  0  0  0  0
    2.3158    1.9873    0.3114 C   0  0  0  0  0
    3.6581    2.5715    0.1435 N   0  0  0  0  0
    3.6015    3.6842   -0.8241 C   0  0  0  0  0
    4.6108    4.6985   -0.3297 C   0  0  0  0  0
    4.4425    4.5997    1.1712 C   0  0  0  0  0
    4.2386    3.1011    1.4118 C   0  0  0  0  0
    5.6055    2.4344    1.7169 C   0  0  0  0  0
    5.5242    0.9983    1.8828 N   0  0  0  0  0
    5.2997    0.3884    3.0928 C   0  0  0  0  0
    5.2391    1.0210    4.1432 O   0  0  0  0  0
    5.0946   -1.0993    3.0941 C   0  0  0  0  0
    4.7879   -1.6762    4.3346 C   0  0  0  0  0
    4.5721   -3.0437    4.4357 C   0  0  0  0  0
    4.6427   -3.8626    3.3092 C   0  0  0  0  0
    4.9293   -3.3344    2.0413 C   0  0  0  0  0
    5.1897   -1.9347    1.9570 C   0  0  0  0  0
    5.5065   -1.3341    0.7522 O   0  0  0  0  0
    5.9774   -2.2567   -0.2329 C   0  0  0  0  0
    5.0193   -3.4289   -0.3608 C   0  0  0  0  0
    4.9993   -4.1626    0.9052 N   0  0  0  0  0
    4.3274   -5.4565    0.9006 C   0  0  0  0  0
    4.2099   -3.7398    5.9689 Cl  0  0  0  0  0
   -0.0580   -1.6437    2.0871 H   0  0  0  0  0
    1.2815   -1.0049    3.0554 H   0  0  0  0  0
    1.6164   -1.9555    1.5954 H   0  0  0  0  0
    0.2238    0.7762    1.6479 H   0  0  0  0  0
    0.5604   -0.1681    0.1941 H   0  0  0  0  0
    3.0055   -0.0302    0.6545 H   0  0  0  0  0
    2.6712    0.8759    2.1386 H   0  0  0  0  0
    1.6333    2.7115    0.7754 H   0  0  0  0  0
    1.9096    1.7570   -0.6825 H   0  0  0  0  0
    2.6102    4.1561   -0.8454 H   0  0  0  0  0
    3.8353    3.3383   -1.8357 H   0  0  0  0  0
    5.6269    4.4140   -0.6266 H   0  0  0  0  0
    4.4109    5.7062   -0.7051 H   0  0  0  0  0
    5.2956    5.0226    1.7103 H   0  0  0  0  0
    3.5425    5.1498    1.4742 H   0  0  0  0  0
    3.5741    2.9597    2.2724 H   0  0  0  0  0
    6.0329    2.8729    2.6263 H   0  0  0  0  0
    6.3159    2.6103    0.9010 H   0  0  0  0  0
    5.4205    0.4441    1.0386 H   0  0  0  0  0
    4.7215   -1.0548    5.2254 H   0  0  0  0  0
    4.4734   -4.9272    3.4405 H   0  0  0  0  0
    6.0397   -1.7178   -1.1839 H   0  0  0  0  0
    6.9914   -2.5814    0.0328 H   0  0  0  0  0
    5.3560   -4.0854   -1.1709 H   0  0  0  0  0
    4.0073   -3.0775   -0.5997 H   0  0  0  0  0
    4.3543   -5.9059   -0.0981 H   0  0  0  0  0
    3.2766   -5.3637    1.1931 H   0  0  0  0  0
    4.8338   -6.1579    1.5711 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 25  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL283528

>  <PubChem CID>
18649737

>  <Formula>
C19H28ClN3O2

>  <Molecular Weight>
365.902000

>  <IUPAC Name>
N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN1CCCC1CNC(=O)C2=CC(=CC3=C2OCCN3C)Cl

>  <Isomeric SMILES>
CCCCN1CCC[C@H]1CNC(=O)C2=CC(=CC3=C2OCCN3C)Cl

>  <InChI Std. ID>
InChI=1S/C19H28ClN3O2/c1-3-4-7-23-8-5-6-15(23)13-21-19(24)16-11-14(20)12-17-18(16)25-10-9-22(17)2/h11-12,15H,3-10,13H2,1-2H3,(H,21,24)/t15-/m0/s1

>  <InChI Key>
AHCLBNDBOQTPGQ-HNNXBMFYSA-N

