
 Etonitazene

 57 59  0  0  0  0  0  0  0  0999 V2000
    1.3485    2.3195   -3.7399 C   0  0  0  0  0
    2.8224    2.2245   -3.3658 C   0  0  0  0  0
    3.1318    2.0538   -1.9247 N   0  0  0  0  0
    2.7098    0.7401   -1.3938 C   0  0  0  0  0
    1.2120    0.5871   -1.1487 C   0  0  0  0  0
    4.6040    2.2277   -1.7624 C   0  0  0  0  0
    5.0982    2.3771   -0.3130 C   0  0  0  0  0
    6.5431    2.5555   -0.2602 N   0  0  0  0  0
    7.4645    1.5285   -0.2192 C   0  0  0  0  0
    8.6956    2.1755   -0.1933 C   0  0  0  0  0
    9.8811    1.4300   -0.1428 C   0  0  0  0  0
    9.7749    0.0313   -0.1167 C   0  0  0  0  0
    8.5269   -0.6099   -0.1479 C   0  0  0  0  0
    7.3417    0.1332   -0.2029 C   0  0  0  0  0
   10.9996   -0.7758   -0.0534 N   0  0  0  0  0
   10.8747   -2.0100   -0.0297 O   0  0  0  0  0
   12.0859   -0.1816   -0.0290 O   0  0  0  0  0
    8.5347    3.5331   -0.2241 N   0  0  0  0  0
    7.2323    3.7498   -0.2413 C   0  0  0  0  0
    6.5944    5.1054   -0.2473 C   0  0  0  0  0
    6.1919    5.5842    1.1296 C   0  0  0  0  0
    4.8525    5.8688    1.4271 C   0  0  0  0  0
    4.4877    6.3489    2.6894 C   0  0  0  0  0
    5.4596    6.5667    3.6661 C   0  0  0  0  0
    6.7908    6.2587    3.3853 C   0  0  0  0  0
    7.1578    5.7787    2.1269 C   0  0  0  0  0
    5.2286    7.0631    4.9200 O   0  0  0  0  0
    3.9965    7.7606    5.1021 C   0  0  0  0  0
    4.0723    8.5200    6.4139 C   0  0  0  0  0
    1.2460    2.7974   -4.7208 H   0  0  0  0  0
    0.7833    2.9191   -3.0201 H   0  0  0  0  0
    0.8912    1.3318   -3.8298 H   0  0  0  0  0
    3.2647    3.1738   -3.6964 H   0  0  0  0  0
    3.2984    1.4355   -3.9622 H   0  0  0  0  0
    3.1605    0.5915   -0.4078 H   0  0  0  0  0
    3.0766   -0.0798   -2.0232 H   0  0  0  0  0
    0.7686    1.5075   -0.7558 H   0  0  0  0  0
    1.0373   -0.2037   -0.4104 H   0  0  0  0  0
    0.6765    0.2885   -2.0513 H   0  0  0  0  0
    4.9075    3.1440   -2.2877 H   0  0  0  0  0
    5.1342    1.4038   -2.2587 H   0  0  0  0  0
    4.8735    1.4996    0.2996 H   0  0  0  0  0
    4.6232    3.2316    0.1753 H   0  0  0  0  0
   10.8348    1.9464   -0.1201 H   0  0  0  0  0
    8.4575   -1.6970   -0.1266 H   0  0  0  0  0
    6.3760   -0.3615   -0.2236 H   0  0  0  0  0
    5.7322    5.1111   -0.9242 H   0  0  0  0  0
    7.3014    5.8327   -0.6668 H   0  0  0  0  0
    4.0773    5.7244    0.6778 H   0  0  0  0  0
    3.4376    6.5429    2.8802 H   0  0  0  0  0
    7.5526    6.4110    4.1466 H   0  0  0  0  0
    8.2060    5.5598    1.9256 H   0  0  0  0  0
    3.1679    7.0449    5.1445 H   0  0  0  0  0
    3.8303    8.4790    4.2902 H   0  0  0  0  0
    4.2475    7.8340    7.2489 H   0  0  0  0  0
    3.1461    9.0723    6.5970 H   0  0  0  0  0
    4.9079    9.2278    6.4003 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
M  CHG  2  15   1  17  -1
M  END

>  <Chemical Name>
Etonitazene

>  <PubChem CID>
13493

>  <Formula>
C22H28N4O3

>  <Molecular Weight>
396.491000

>  <IUPAC Name>
2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OCC

>  <Isomeric SMILES>
CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OCC

>  <InChI Std. ID>
InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3

>  <InChI Key>
PXDBZSCGSQSKST-UHFFFAOYSA-N

