
 MLS002589217

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.3920   -1.2692    1.8476 C   0  0  0  0  0
    0.6275   -0.3589    3.0115 C   0  0  0  0  0
    0.8221    0.9599    2.9032 C   0  0  0  0  0
    0.8148    1.6827    1.5955 C   0  0  0  0  0
    0.1095    0.9206    0.4818 C   0  0  0  0  0
    0.2924   -0.5856    0.4768 C   0  0  0  0  0
   -0.9767   -1.0370   -0.2031 C   0  0  0  0  0
   -1.0463   -2.1163   -0.7759 O   0  0  0  0  0
   -1.9522   -0.0740   -0.0263 N   0  0  0  0  0
   -1.3919    1.0780    0.4969 C   0  0  0  0  0
   -1.9380    2.1180    0.8411 O   0  0  0  0  0
   -3.3302   -0.2185   -0.4052 C   0  0  0  0  0
   -3.8451   -1.4213   -0.9061 C   0  0  0  0  0
   -5.1831   -1.5146   -1.3553 C   0  0  0  0  0
   -6.0661   -0.4193   -1.3475 C   0  0  0  0  0
   -5.5718    0.7411   -0.7470 C   0  0  0  0  0
   -4.2397    0.8440   -0.3056 C   0  0  0  0  0
   -7.4030   -0.5114   -1.7767 N   0  0  0  0  0
   -8.0858    0.7196   -2.1959 C   0  0  0  0  0
   -9.3312    0.3882   -3.0271 C   0  0  0  0  0
  -10.0253    1.6394   -3.5074 C   0  0  0  0  0
   -9.5768    2.3000   -4.6606 C   0  0  0  0  0
  -10.1982    3.4739   -5.0887 C   0  0  0  0  0
  -11.2667    3.9897   -4.3664 C   0  0  0  0  0
  -11.7250    3.3519   -3.2185 C   0  0  0  0  0
  -11.1015    2.1778   -2.7880 C   0  0  0  0  0
  -11.8451    5.1378   -4.8207 O   0  0  0  0  0
   -5.6207   -2.8081   -1.8745 N   0  0  0  0  0
   -6.3257   -2.8085   -2.8968 O   0  0  0  0  0
   -5.2486   -3.8227   -1.2688 O   0  0  0  0  0
   -0.5042   -1.8656    2.0605 H   0  0  0  0  0
    1.2222   -1.9873    1.8132 H   0  0  0  0  0
    0.6559   -0.8190    3.9977 H   0  0  0  0  0
    1.0084    1.5508    3.7980 H   0  0  0  0  0
    1.8582    1.8632    1.3093 H   0  0  0  0  0
    0.3560    2.6681    1.7379 H   0  0  0  0  0
    0.4337    1.3358   -0.4836 H   0  0  0  0  0
    1.1522   -0.8548   -0.1480 H   0  0  0  0  0
   -3.2324   -2.3163   -0.9718 H   0  0  0  0  0
   -6.2067    1.6142   -0.6115 H   0  0  0  0  0
   -3.9614    1.8079    0.1106 H   0  0  0  0  0
   -7.5121   -1.2615   -2.4701 H   0  0  0  0  0
   -7.4102    1.3424   -2.7960 H   0  0  0  0  0
   -8.3823    1.2935   -1.3094 H   0  0  0  0  0
  -10.0259   -0.2265   -2.4407 H   0  0  0  0  0
   -9.0548   -0.2245   -3.8955 H   0  0  0  0  0
   -8.7405    1.9060   -5.2343 H   0  0  0  0  0
   -9.8504    3.9837   -5.9825 H   0  0  0  0  0
  -12.5582    3.7500   -2.6482 H   0  0  0  0  0
  -11.4618    1.6851   -1.8875 H   0  0  0  0  0
  -12.5857    5.3635   -4.2345 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  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 10  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
M  CHG  2  28   1  30  -1
M  END

>  <Chemical Name>
MLS002589217

>  <PubChem CID>
12004459

>  <Formula>
C22H21N3O5

>  <Molecular Weight>
407.426000

>  <IUPAC Name>
2-[4-[2-(4-hydroxyphenyl)ethylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C=CCC2C1C(=O)N(C2=O)C3=CC(=C(C=C3)NCCC4=CC=C(C=C4)O)[N+](=O)[O-]

>  <Isomeric SMILES>
C1C=CCC2C1C(=O)N(C2=O)C3=CC(=C(C=C3)NCCC4=CC=C(C=C4)O)[N+](=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/h1-2,5-10,13,17-18,23,26H,3-4,11-12H2

>  <InChI Key>
BJRYZTDRHVYPTC-UHFFFAOYSA-N

