
 CHEMBL538569

 72 76  0  0  0  0  0  0  0  0999 V2000
    1.2376    0.3273    2.2241 C   0  0  0  0  0
    2.5054    0.4557    3.0705 C   0  0  0  0  0
    3.0809    1.8067    2.9775 N   0  0  0  0  0
    4.2740    2.1649    2.4255 C   0  0  0  0  0
    4.4655    3.5233    2.5329 C   0  0  0  0  0
    5.6112    4.1501    2.0492 C   0  0  0  0  0
    6.6192    3.3683    1.4273 C   0  0  0  0  0
    6.4114    1.9568    1.3160 C   0  0  0  0  0
    5.2359    1.3556    1.8149 C   0  0  0  0  0
    7.8010    4.0532    0.9593 N   0  0  0  0  0
    8.9193    3.5124    0.3752 C   0  0  0  0  0
    9.0106    2.3181    0.1547 O   0  0  0  0  0
   10.0698    4.4463    0.0273 C   0  0  0  0  0
   11.3209    3.8312   -0.4752 N   0  0  0  0  0
   11.2865    3.2813   -1.8407 C   0  0  0  0  0
   12.7341    3.1821   -2.3573 C   0  0  0  0  0
   13.6392    2.2626   -1.4765 C   0  0  0  0  0
   13.4424    2.6878    0.0170 C   0  0  0  0  0
   11.9767    2.9077    0.4600 C   0  0  0  0  0
   13.5403    0.8253   -1.8797 N   0  0  0  0  0
   14.1154    0.3690   -3.1559 C   0  0  0  0  0
   14.0056   -1.0054   -3.4998 C   0  0  0  0  0
   13.3244   -1.9802   -2.6010 C   0  0  0  0  0
   12.8882   -1.4288   -1.4245 O   0  0  0  0  0
   12.9926   -0.1340   -1.0477 C   0  0  0  0  0
   12.5862    0.1471    0.0601 O   0  0  0  0  0
   14.5490   -1.5079   -4.6883 C   0  0  0  0  0
   15.2225   -0.6794   -5.5636 C   0  0  0  0  0
   15.3665    0.6661   -5.2716 C   0  0  0  0  0
   14.8331    1.2205   -4.0841 C   0  0  0  0  0
   15.0192    2.5434   -3.8318 O   0  0  0  0  0
   15.5740    3.4746   -4.6880 C   0  0  0  0  0
    3.3579    4.0301    3.1783 C   0  0  0  0  0
    3.0229    5.3301    3.5544 C   0  0  0  0  0
    1.8040    5.5299    4.2283 C   0  0  0  0  0
    0.9578    4.4358    4.5148 C   0  0  0  0  0
    1.3199    3.1342    4.1247 C   0  0  0  0  0
    2.5318    2.9587    3.4446 C   0  0  0  0  0
   -0.9102   -3.4598    2.1439 Cl  0  0  0  0  0
    0.8419   -0.7071    2.3057 H   0  0  0  0  0
    1.4711    0.5372    1.1593 H   0  0  0  0  0
    0.4426    1.0227    2.5528 H   0  0  0  0  0
    3.2202   -0.3037    2.6985 H   0  0  0  0  0
    2.2877    0.2173    4.1336 H   0  0  0  0  0
    5.7285    5.2211    2.1582 H   0  0  0  0  0
    7.1296    1.3030    0.8591 H   0  0  0  0  0
    5.1010    0.2881    1.7215 H   0  0  0  0  0
    7.8188    5.0741    1.1090 H   0  0  0  0  0
    9.7097    5.2012   -0.7042 H   0  0  0  0  0
   10.3272    5.0056    0.9532 H   0  0  0  0  0
   10.7369    3.9778   -2.5118 H   0  0  0  0  0
   10.7827    2.2907   -1.8687 H   0  0  0  0  0
   12.7170    2.8675   -3.4192 H   0  0  0  0  0
   13.1512    4.2135   -2.3161 H   0  0  0  0  0
   14.7120    2.5046   -1.6096 H   0  0  0  0  0
   14.0046    2.0264    0.7102 H   0  0  0  0  0
   13.9087    3.6949    0.1165 H   0  0  0  0  0
   11.9972    3.3458    1.4818 H   0  0  0  0  0
   11.3866    1.9819    0.5295 H   0  0  0  0  0
   12.4579   -2.4284   -3.1326 H   0  0  0  0  0
   14.0400   -2.7914   -2.3479 H   0  0  0  0  0
   14.4558   -2.5610   -4.9282 H   0  0  0  0  0
   15.6460   -1.0844   -6.4742 H   0  0  0  0  0
   15.9100    1.2756   -5.9796 H   0  0  0  0  0
   15.5826    4.4634   -4.1860 H   0  0  0  0  0
   16.6210    3.2045   -4.9414 H   0  0  0  0  0
   14.9591    3.5549   -5.6102 H   0  0  0  0  0
    3.6787    6.1627    3.3394 H   0  0  0  0  0
    1.5151    6.5275    4.5343 H   0  0  0  0  0
    0.0259    4.5998    5.0406 H   0  0  0  0  0
    0.6728    2.3008    4.3586 H   0  0  0  0  0
   -0.6887   -3.2961    0.7961 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 17 20  1  0  0  0
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 18 19  1  0  0  0
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 18 57  1  0  0  0
 19 58  1  0  0  0
 19 59  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 60  1  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 30  2  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
 33 38  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 35 36  2  0  0  0
 35 69  1  0  0  0
 36 37  1  0  0  0
 36 70  1  0  0  0
 37 38  2  0  0  0
 37 71  1  0  0  0
 39 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL538569

>  <PubChem CID>
45265698

>  <Formula>
C30H33ClN4O4

>  <Molecular Weight>
549.068000

>  <IUPAC Name>
N-(9-ethylcarbazol-3-yl)-2-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=C(COC4=O)C=CC=C5OC)C6=CC=CC=C61.Cl

>  <Isomeric SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=C(COC4=O)C=CC=C5OC)C6=CC=CC=C61.Cl

>  <InChI Std. ID>
InChI=1S/C30H32N4O4.ClH/c1-3-33-25-9-5-4-8-23(25)24-17-21(11-12-26(24)33)31-28(35)18-32-15-13-22(14-16-32)34-29-20(19-38-30(34)36)7-6-10-27(29)37-2;/h4-12,17,22H,3,13-16,18-19H2,1-2H3,(H,31,35);1H

>  <InChI Key>
OKHNMQVFGRAQIZ-UHFFFAOYSA-N

