
 CHEMBL3800024

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.5325   -0.2033    0.3045 C   0  0  0  0  0
    2.2558    0.7546   -0.8274 C   0  0  0  0  0
    3.2679    1.7602   -0.7418 O   0  0  0  0  0
    4.4102    1.2093   -0.0539 C   0  0  0  0  0
    4.0541   -0.2242    0.3365 C   0  0  0  0  0
    4.6139   -0.6907    1.6863 C   0  0  0  0  0
    5.7665    0.1035    2.1334 N   0  0  0  0  0
    5.5089    1.4837    2.1660 C   0  0  0  0  0
    4.8089    2.0827    1.1071 C   0  0  0  0  0
    4.6155    3.4733    1.0921 C   0  0  0  0  0
    5.1283    4.2565    2.1320 C   0  0  0  0  0
    5.8570    3.6666    3.1719 C   0  0  0  0  0
    6.0591    2.2841    3.1723 C   0  0  0  0  0
    4.9270    5.7114    2.1203 N   0  0  0  0  0
    5.3959    6.3644    3.0644 O   0  0  0  0  0
    4.2990    6.2025    1.1716 O   0  0  0  0  0
    5.0017   -2.1631    1.6347 C   0  0  0  0  0
    4.0738   -3.1483    2.0090 C   0  0  0  0  0
    4.4116   -4.5023    1.9524 C   0  0  0  0  0
    5.6780   -4.8898    1.5194 C   0  0  0  0  0
    6.6059   -3.9257    1.1337 C   0  0  0  0  0
    6.2684   -2.5724    1.1836 C   0  0  0  0  0
    2.0850   -1.1879    0.1445 H   0  0  0  0  0
    2.1285    0.2109    1.2364 H   0  0  0  0  0
    1.2679    1.2180   -0.7573 H   0  0  0  0  0
    2.3447    0.2610   -1.8012 H   0  0  0  0  0
    5.2468    1.2047   -0.7641 H   0  0  0  0  0
    4.3914   -0.8812   -0.4785 H   0  0  0  0  0
    3.8471   -0.5892    2.4681 H   0  0  0  0  0
    6.1134   -0.2399    3.0277 H   0  0  0  0  0
    4.0851    3.9294    0.2572 H   0  0  0  0  0
    6.2830    4.2640    3.9748 H   0  0  0  0  0
    6.6476    1.8372    3.9699 H   0  0  0  0  0
    3.0785   -2.8691    2.3483 H   0  0  0  0  0
    3.6861   -5.2565    2.2468 H   0  0  0  0  0
    5.9413   -5.9436    1.4798 H   0  0  0  0  0
    7.5935   -4.2257    0.7928 H   0  0  0  0  0
    7.0037   -1.8321    0.8723 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
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  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 31  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 33  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 34  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
M  CHG  2  14   1  16  -1
M  END

>  <Chemical Name>
CHEMBL3800024

>  <PubChem CID>
10803873

>  <Formula>
C17H16N2O3

>  <Molecular Weight>
296.326000

>  <IUPAC Name>
(3aS,4S,9bS)-8-nitro-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COC2C1C(NC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

>  <Isomeric SMILES>
C1CO[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/C17H16N2O3/c20-19(21)12-6-7-15-14(10-12)17-13(8-9-22-17)16(18-15)11-4-2-1-3-5-11/h1-7,10,13,16-18H,8-9H2/t13-,16+,17-/m0/s1

>  <InChI Key>
NDWLQARHOCEQCI-XKQJLSEDSA-N

