
 CHEMBL557540

 63 68  0  0  0  0  0  0  0  0999 V2000
   15.0956   -4.6924   -2.9040 C   0  0  0  0  0
   14.7114   -5.7898   -2.0419 N   0  0  0  0  0
   13.4597   -5.9815   -1.4936 C   0  0  0  0  0
   13.4993   -7.1946   -0.8046 C   0  0  0  0  0
   12.3166   -7.6693   -0.1911 C   0  0  0  0  0
   11.1248   -6.9348   -0.2800 C   0  0  0  0  0
   11.1333   -5.7047   -0.9330 C   0  0  0  0  0
   12.2903   -5.2096   -1.5500 C   0  0  0  0  0
    9.9708   -7.5130    0.2905 N   0  0  0  0  0
    8.6837   -7.0036    0.2908 C   0  0  0  0  0
    8.3161   -5.9375   -0.1971 O   0  0  0  0  0
    7.6747   -7.9320    0.9813 C   0  0  0  0  0
    7.2137   -9.0293    0.0877 N   0  0  0  0  0
    6.6135   -8.4668   -1.1368 C   0  0  0  0  0
    5.9107   -9.5198   -1.9937 C   0  0  0  0  0
    4.7758  -10.2225   -1.2078 C   0  0  0  0  0
    5.5486  -10.9016   -0.0486 C   0  0  0  0  0
    6.2538   -9.8671    0.8342 C   0  0  0  0  0
    3.6562   -9.3155   -0.7856 N   0  0  0  0  0
    3.1051   -8.3519   -1.6906 C   0  0  0  0  0
    3.1902   -8.4300   -3.0828 C   0  0  0  0  0
    2.6748   -7.4074   -3.8866 C   0  0  0  0  0
    2.0451   -6.3087   -3.3077 C   0  0  0  0  0
    1.9023   -6.2475   -1.9256 C   0  0  0  0  0
    2.4098   -7.2793   -1.1273 C   0  0  0  0  0
    2.2912   -7.2626    0.3545 C   0  0  0  0  0
    2.0683   -8.5921    0.8179 O   0  0  0  0  0
    2.9193   -9.5702    0.3873 C   0  0  0  0  0
    2.9895  -10.6077    1.0373 O   0  0  0  0  0
   14.8299   -7.7084   -0.9074 C   0  0  0  0  0
   15.4709   -8.8630   -0.4098 C   0  0  0  0  0
   16.8134   -9.0996   -0.7223 C   0  0  0  0  0
   17.5196   -8.2079   -1.5232 C   0  0  0  0  0
   16.9095   -7.0547   -2.0247 C   0  0  0  0  0
   15.5629   -6.8224   -1.6979 C   0  0  0  0  0
   14.2915   -3.9585   -2.9757 H   0  0  0  0  0
   15.3090   -5.0988   -3.8966 H   0  0  0  0  0
   15.9840   -4.2142   -2.4844 H   0  0  0  0  0
   12.3465   -8.6215    0.3290 H   0  0  0  0  0
   10.2383   -5.0942   -1.0035 H   0  0  0  0  0
   12.2549   -4.2567   -2.0680 H   0  0  0  0  0
   10.0756   -8.4463    0.6708 H   0  0  0  0  0
    6.8347   -7.3140    1.3243 H   0  0  0  0  0
    8.1522   -8.3527    1.8756 H   0  0  0  0  0
    7.4054   -8.0302   -1.7577 H   0  0  0  0  0
    5.9097   -7.6616   -0.8949 H   0  0  0  0  0
    5.5827   -9.0517   -2.9206 H   0  0  0  0  0
    6.6447  -10.2733   -2.3144 H   0  0  0  0  0
    4.3211  -11.0053   -1.8275 H   0  0  0  0  0
    4.9166  -11.5533    0.5583 H   0  0  0  0  0
    6.3034  -11.5823   -0.4685 H   0  0  0  0  0
    5.5042   -9.2424    1.3348 H   0  0  0  0  0
    6.7962  -10.4035    1.6224 H   0  0  0  0  0
    3.6196   -9.2958   -3.5764 H   0  0  0  0  0
    2.7615   -7.4729   -4.9686 H   0  0  0  0  0
    1.6521   -5.5117   -3.9333 H   0  0  0  0  0
    1.3924   -5.3986   -1.4754 H   0  0  0  0  0
    3.1911   -6.8517    0.8262 H   0  0  0  0  0
    1.4315   -6.6598    0.6702 H   0  0  0  0  0
   14.9263   -9.5674    0.2121 H   0  0  0  0  0
   17.3058   -9.9897   -0.3389 H   0  0  0  0  0
   18.5608   -8.4098   -1.7637 H   0  0  0  0  0
   17.4695   -6.3663   -2.6496 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 28  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL557540

>  <PubChem CID>
9983624

>  <Formula>
C28H28N4O3

>  <Molecular Weight>
468.557000

>  <IUPAC Name>
N-(9-methylcarbazol-3-yl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(C=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=CC=CC=C5COC4=O)C6=CC=CC=C61

>  <Isomeric SMILES>
CN1C2=C(C=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=CC=CC=C5COC4=O)C6=CC=CC=C61

>  <InChI Std. ID>
InChI=1S/C28H28N4O3/c1-30-25-9-5-3-7-22(25)23-16-20(10-11-26(23)30)29-27(33)17-31-14-12-21(13-15-31)32-24-8-4-2-6-19(24)18-35-28(32)34/h2-11,16,21H,12-15,17-18H2,1H3,(H,29,33)

>  <InChI Key>
SRPQNDCIAPKCTR-UHFFFAOYSA-N

