
 CHEMBL3799544

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.9052   -0.6097   -0.4255 C   0  0  0  0  0
    2.1461    0.6113   -0.9069 C   0  0  0  0  0
    2.6204    1.6858   -0.0328 N   0  0  0  0  0
    4.0778    1.4626    0.0509 C   0  0  0  0  0
    4.2565   -0.0627    0.0578 C   0  0  0  0  0
    4.6382   -0.5979    1.4443 C   0  0  0  0  0
    5.7763    0.1508    1.9817 N   0  0  0  0  0
    5.5401    1.5274    2.1111 C   0  0  0  0  0
    4.7221    2.2068    1.1929 C   0  0  0  0  0
    4.5636    3.6014    1.2981 C   0  0  0  0  0
    5.2348    4.3093    2.3003 C   0  0  0  0  0
    6.0802    3.6420    3.1923 C   0  0  0  0  0
    6.2401    2.2587    3.0804 C   0  0  0  0  0
    5.0730    5.7651    2.4033 N   0  0  0  0  0
    5.6604    6.3462    3.3264 O   0  0  0  0  0
    4.3572    6.3288    1.5623 O   0  0  0  0  0
    5.0093   -2.0739    1.4177 C   0  0  0  0  0
    4.2594   -3.0049    2.1538 C   0  0  0  0  0
    4.5942   -4.3607    2.1373 C   0  0  0  0  0
    5.6817   -4.8035    1.3872 C   0  0  0  0  0
    6.4402   -3.8915    0.6575 C   0  0  0  0  0
    6.1093   -2.5360    0.6757 C   0  0  0  0  0
    3.0302   -1.3487   -1.2236 H   0  0  0  0  0
    2.3506   -1.0906    0.3894 H   0  0  0  0  0
    1.0626    0.4799   -0.8344 H   0  0  0  0  0
    2.3913    0.8409   -1.9504 H   0  0  0  0  0
    2.2198    1.5558    0.8966 H   0  0  0  0  0
    4.5273    1.8512   -0.8747 H   0  0  0  0  0
    5.0289   -0.3159   -0.6812 H   0  0  0  0  0
    3.7916   -0.4675    2.1346 H   0  0  0  0  0
    6.1297   -0.2660    2.8408 H   0  0  0  0  0
    3.9274    4.1170    0.5789 H   0  0  0  0  0
    6.6271    4.1776    3.9647 H   0  0  0  0  0
    6.9185    1.7508    3.7623 H   0  0  0  0  0
    3.4077   -2.6827    2.7489 H   0  0  0  0  0
    4.0071   -5.0728    2.7120 H   0  0  0  0  0
    5.9416   -5.8590    1.3753 H   0  0  0  0  0
    7.2933   -4.2338    0.0773 H   0  0  0  0  0
    6.7226   -1.8335    0.1142 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
M  CHG  2  14   1  16  -1
M  END

>  <Chemical Name>
CHEMBL3799544

>  <PubChem CID>
127047855

>  <Formula>
C17H17N3O2

>  <Molecular Weight>
295.342000

>  <IUPAC Name>
(3aR,4S,9bS)-8-nitro-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CNC2C1C(NC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN[C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C17H17N3O2/c21-20(22)12-6-7-15-14(10-12)17-13(8-9-18-17)16(19-15)11-4-2-1-3-5-11/h1-7,10,13,16-19H,8-9H2/t13-,16+,17-/m0/s1

>  <InChI Key>
KWPBMAJAQYJFDD-XKQJLSEDSA-N

