
 CHEMBL537634

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.7264   -0.5360    3.8826 C   0  0  0  0  0
    2.9679   -0.1870    4.7022 C   0  0  0  0  0
    3.5351    1.1060    4.2899 N   0  0  0  0  0
    4.7263    1.3253    3.6716 C   0  0  0  0  0
    4.9153    2.6703    3.4459 C   0  0  0  0  0
    6.0576    3.1652    2.8213 C   0  0  0  0  0
    7.0443    2.2510    2.3860 C   0  0  0  0  0
    6.8433    0.8541    2.6342 C   0  0  0  0  0
    5.6835    0.3924    3.2774 C   0  0  0  0  0
    8.2144    2.7729    1.7285 N   0  0  0  0  0
    9.0720    2.0496    0.9486 C   0  0  0  0  0
    8.8511    0.8773    0.7065 O   0  0  0  0  0
   10.2920    2.7344    0.3408 C   0  0  0  0  0
   11.1439    1.8782   -0.5243 N   0  0  0  0  0
   10.4786    1.5008   -1.7846 C   0  0  0  0  0
   11.4339    0.6985   -2.7040 C   0  0  0  0  0
   12.1005   -0.5365   -2.0223 C   0  0  0  0  0
   12.7444    0.0103   -0.7080 C   0  0  0  0  0
   11.7290    0.7193    0.1845 C   0  0  0  0  0
   11.2928   -1.7831   -1.8014 N   0  0  0  0  0
   11.9604   -2.9912   -1.3393 C   0  0  0  0  0
   11.2077   -4.1605   -1.0827 C   0  0  0  0  0
    9.7327   -4.1857   -1.3035 C   0  0  0  0  0
    9.2421   -3.0138   -1.8292 O   0  0  0  0  0
    9.9434   -1.8841   -2.0961 C   0  0  0  0  0
    9.3391   -0.9764   -2.6291 O   0  0  0  0  0
   11.8337   -5.3364   -0.6415 C   0  0  0  0  0
   13.2134   -5.3784   -0.4660 C   0  0  0  0  0
   13.9796   -4.2501   -0.7406 C   0  0  0  0  0
   13.3705   -3.0715   -1.1788 C   0  0  0  0  0
   13.9865   -6.8587    0.0720 Cl  0  0  0  0  0
    3.8046    3.3124    3.9418 C   0  0  0  0  0
    3.4635    4.6621    3.9812 C   0  0  0  0  0
    2.2366    5.0153    4.5702 C   0  0  0  0  0
    1.3890    4.0200    5.1072 C   0  0  0  0  0
    1.7588    2.6630    5.0552 C   0  0  0  0  0
    2.9779    2.3346    4.4549 C   0  0  0  0  0
    2.2871    1.9230   -2.8017 Cl  0  0  0  0  0
    1.3364   -1.5244    4.2051 H   0  0  0  0  0
    1.9909   -0.5922    2.8054 H   0  0  0  0  0
    0.9211    0.2118    4.0104 H   0  0  0  0  0
    3.6959   -1.0066    4.5453 H   0  0  0  0  0
    2.7290   -0.1599    5.7867 H   0  0  0  0  0
    6.1752    4.2291    2.6584 H   0  0  0  0  0
    7.5679    0.1080    2.3639 H   0  0  0  0  0
    5.5566   -0.6658    3.4518 H   0  0  0  0  0
    8.3959    3.7847    1.8190 H   0  0  0  0  0
   10.9130    3.1350    1.1700 H   0  0  0  0  0
    9.9449    3.6107   -0.2499 H   0  0  0  0  0
   10.1752    2.4182   -2.3352 H   0  0  0  0  0
    9.5493    0.9654   -1.5581 H   0  0  0  0  0
   10.9576    0.4282   -3.6696 H   0  0  0  0  0
   12.2553    1.4026   -2.9665 H   0  0  0  0  0
   12.9116   -0.8332   -2.7216 H   0  0  0  0  0
   13.2359   -0.7646   -0.0955 H   0  0  0  0  0
   13.5274    0.7550   -0.9754 H   0  0  0  0  0
   10.9701   -0.0244    0.4928 H   0  0  0  0  0
   12.2595    1.0787    1.0942 H   0  0  0  0  0
    9.5004   -4.9984   -2.0249 H   0  0  0  0  0
    9.2128   -4.4055   -0.3470 H   0  0  0  0  0
   11.2440   -6.2253   -0.4487 H   0  0  0  0  0
   15.0551   -4.2858   -0.6220 H   0  0  0  0  0
   14.0222   -2.2438   -1.4004 H   0  0  0  0  0
    4.1204    5.4186    3.5721 H   0  0  0  0  0
    1.9418    6.0554    4.6159 H   0  0  0  0  0
    0.4494    4.3031    5.5632 H   0  0  0  0  0
    1.1110    1.9076    5.4755 H   0  0  0  0  0
    2.9456    0.7919   -3.2252 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 30  1  0  0  0
 21 22  2  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 36 37  2  0  0  0
 36 67  1  0  0  0
 38 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL537634

>  <PubChem CID>
10257064

>  <Formula>
C29H30Cl2N4O3

>  <Molecular Weight>
553.484000

>  <IUPAC Name>
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=C(COC4=O)C=C(C=C5)Cl)C6=CC=CC=C61.Cl

>  <Isomeric SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=C(COC4=O)C=C(C=C5)Cl)C6=CC=CC=C61.Cl

>  <InChI Std. ID>
InChI=1S/C29H29ClN4O3.ClH/c1-2-33-26-6-4-3-5-23(26)24-16-21(8-10-27(24)33)31-28(35)17-32-13-11-22(12-14-32)34-25-9-7-20(30)15-19(25)18-37-29(34)36;/h3-10,15-16,22H,2,11-14,17-18H2,1H3,(H,31,35);1H

>  <InChI Key>
YENNVWYWQWAWRJ-UHFFFAOYSA-N

