
 CHEMBL75223

 49 50  0  0  0  0  0  0  0  0999 V2000
    1.1011   -0.6211   -1.0904 C   0  0  0  0  0
    2.5735   -0.6101   -0.6587 C   0  0  0  0  0
    3.4363   -1.0183   -1.8610 C   0  0  0  0  0
    3.0166    0.7713   -0.0781 C   0  0  0  0  0
    2.0424    1.2850    1.0339 C   0  0  0  0  0
    2.4447    2.5372    1.6987 N   0  0  0  0  0
    2.4531    3.6877    0.7646 C   0  0  0  0  0
    1.5647    4.7107    1.3790 C   0  0  0  0  0
    1.0367    4.2577    2.5168 C   0  0  0  0  0
    1.5169    2.8796    2.7996 C   0  0  0  0  0
    4.4398    0.7407    0.3684 N   0  0  0  0  0
    4.7712   -0.0529    1.5485 C   0  0  0  0  0
    5.4042    1.3375   -0.4538 C   0  0  0  0  0
    5.0888    1.9798   -1.4584 O   0  0  0  0  0
    6.8689    1.1420   -0.0608 C   0  0  0  0  0
    7.8698    1.5923   -1.1081 C   0  0  0  0  0
    8.7250    2.6763   -0.8565 C   0  0  0  0  0
    9.6375    3.1004   -1.8261 C   0  0  0  0  0
    9.6957    2.4367   -3.0579 C   0  0  0  0  0
    8.8594    1.3450   -3.3183 C   0  0  0  0  0
    7.9535    0.9254   -2.3413 C   0  0  0  0  0
   10.6373    2.8939   -4.0873 N   0  0  0  0  0
   10.6368    2.3006   -5.1757 O   0  0  0  0  0
   11.3822    3.8443   -3.8072 O   0  0  0  0  0
    0.4322   -0.5500   -0.2269 H   0  0  0  0  0
    0.8501   -1.5538   -1.6056 H   0  0  0  0  0
    0.8807    0.2098   -1.7688 H   0  0  0  0  0
    2.6938   -1.3800    0.1136 H   0  0  0  0  0
    3.3874   -0.2661   -2.6558 H   0  0  0  0  0
    3.0953   -1.9711   -2.2791 H   0  0  0  0  0
    4.4847   -1.1500   -1.5767 H   0  0  0  0  0
    2.9384    1.4862   -0.9059 H   0  0  0  0  0
    1.9508    0.4994    1.7953 H   0  0  0  0  0
    1.0412    1.4186    0.6054 H   0  0  0  0  0
    2.0720    3.4432   -0.2330 H   0  0  0  0  0
    3.4724    4.0739    0.6659 H   0  0  0  0  0
    1.3739    5.6810    0.9444 H   0  0  0  0  0
    0.3548    4.8013    3.1494 H   0  0  0  0  0
    2.0564    2.8529    3.7517 H   0  0  0  0  0
    0.6610    2.1979    2.8693 H   0  0  0  0  0
    4.0533    0.1317    2.3490 H   0  0  0  0  0
    5.7602    0.1872    1.9419 H   0  0  0  0  0
    4.7519   -1.1116    1.2752 H   0  0  0  0  0
    7.0577    0.0787    0.1299 H   0  0  0  0  0
    7.0422    1.6927    0.8714 H   0  0  0  0  0
    8.6791    3.2061    0.0927 H   0  0  0  0  0
   10.2829    3.9497   -1.6104 H   0  0  0  0  0
    8.8900    0.8220   -4.2717 H   0  0  0  0  0
    7.2917    0.0878   -2.5566 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
CHEMBL75223

>  <PubChem CID>
44313848

>  <Formula>
C18H25N3O3

>  <Molecular Weight>
331.416000

>  <IUPAC Name>
N-[(2S)-1-(2,5-dihydropyrrol-1-yl)-3-methylbutan-2-yl]-N-methyl-2-(4-nitrophenyl)acetamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C(CN1CC=CC1)N(C)C(=O)CC2=CC=C(C=C2)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(C)[C@@H](CN1CC=CC1)N(C)C(=O)CC2=CC=C(C=C2)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H25N3O3/c1-14(2)17(13-20-10-4-5-11-20)19(3)18(22)12-15-6-8-16(9-7-15)21(23)24/h4-9,14,17H,10-13H2,1-3H3/t17-/m1/s1

>  <InChI Key>
CZRAMINBBGMXAA-QGZVFWFLSA-N

