
 BDBM61808

 51 54  0  0  0  0  0  0  0  0999 V2000
   -1.6700    1.1038   -0.5771 C   0  0  0  0  0
   -2.7607    0.2139   -0.0280 C   0  0  0  0  0
   -2.5416   -0.9159    0.6707 C   0  0  0  0  0
   -1.1734   -1.4605    1.0081 C   0  0  0  0  0
   -0.0717   -0.5944    0.4901 C   0  0  0  0  0
    1.2944   -0.7505    0.6183 C   0  0  0  0  0
    1.9349    0.3242   -0.0176 N   0  0  0  0  0
    0.9312    1.1429   -0.5533 C   0  0  0  0  0
   -0.3006    0.6021   -0.2419 C   0  0  0  0  0
    1.2090    2.2244   -1.2823 O   0  0  0  0  0
    3.3548    0.5500   -0.0822 C   0  0  0  0  0
    3.8792    1.8341   -0.2530 C   0  0  0  0  0
    5.2763    2.0337   -0.2642 C   0  0  0  0  0
    6.1980    0.9811   -0.0751 C   0  0  0  0  0
    5.6420   -0.3017    0.0187 C   0  0  0  0  0
    4.2541   -0.5147    0.0306 C   0  0  0  0  0
    7.5950    1.1678   -0.1394 N   0  0  0  0  0
    8.4556    0.2180    0.5787 C   0  0  0  0  0
    9.9324    0.6359    0.5038 C   0  0  0  0  0
   10.2513    1.9610    1.1583 C   0  0  0  0  0
    9.9999    2.1768    2.5205 C   0  0  0  0  0
   10.2992    3.4066    3.1082 C   0  0  0  0  0
   10.8573    4.4204    2.3408 C   0  0  0  0  0
   11.1267    4.2251    0.9912 C   0  0  0  0  0
   10.8243    2.9951    0.4020 C   0  0  0  0  0
   11.1328    5.6069    2.9542 O   0  0  0  0  0
    5.7447    3.4066   -0.4400 N   0  0  0  0  0
    6.7081    3.7800    0.2466 O   0  0  0  0  0
    5.1375    4.1212   -1.2508 O   0  0  0  0  0
    1.9638   -1.6952    1.2787 O   0  0  0  0  0
   -1.7975    2.1122   -0.1662 H   0  0  0  0  0
   -1.7795    1.1670   -1.6653 H   0  0  0  0  0
   -3.7830    0.5285   -0.2226 H   0  0  0  0  0
   -3.3934   -1.4932    1.0272 H   0  0  0  0  0
   -1.0791   -2.4650    0.5841 H   0  0  0  0  0
   -1.0890   -1.5455    2.0980 H   0  0  0  0  0
    0.3693    2.6004   -1.5976 H   0  0  0  0  0
    3.2300    2.7013   -0.3355 H   0  0  0  0  0
    6.2724   -1.1842    0.0753 H   0  0  0  0  0
    3.9110   -1.5443    0.0901 H   0  0  0  0  0
    7.8391    2.1343    0.1183 H   0  0  0  0  0
    8.3817   -0.7743    0.1200 H   0  0  0  0  0
    8.1351    0.1359    1.6242 H   0  0  0  0  0
   10.2392    0.6591   -0.5500 H   0  0  0  0  0
   10.5481   -0.1346    0.9851 H   0  0  0  0  0
    9.5667    1.3942    3.1374 H   0  0  0  0  0
   10.0943    3.5755    4.1609 H   0  0  0  0  0
   11.5661    5.0093    0.3833 H   0  0  0  0  0
   11.0345    2.8516   -0.6562 H   0  0  0  0  0
   11.4434    6.2336    2.2805 H   0  0  0  0  0
    1.3134   -2.2976    1.6794 H   0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 30 51  1  0  0  0
M  CHG  2  27   1  29  -1
M  END

>  <Chemical Name>
BDBM61808

>  <PubChem CID>
91897493

>  <Formula>
C22H21N3O5

>  <Molecular Weight>
407.426000

>  <IUPAC Name>
2-[4-[2-(4-hydroxyphenyl)ethylamino]-3-nitrophenyl]-4,7-dihydroisoindole-1,3-diol

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C=CCC2=C(N(C(=C21)O)C3=CC(=C(C=C3)NCCC4=CC=C(C=C4)O)[N+](=O)[O-])O

>  <Isomeric SMILES>
C1C=CCC2=C(N(C(=C21)O)C3=CC(=C(C=C3)NCCC4=CC=C(C=C4)O)[N+](=O)[O-])O

>  <InChI Std. ID>
InChI=1S/C22H21N3O5/c26-16-8-5-14(6-9-16)11-12-23-19-10-7-15(13-20(19)25(29)30)24-21(27)17-3-1-2-4-18(17)22(24)28/h1-2,5-10,13,23,26-28H,3-4,11-12H2

>  <InChI Key>
BZMXADDIAJHEFD-UHFFFAOYSA-N

