
 CHEMBL2431048

 55 56  0  0  0  0  0  0  0  0999 V2000
    1.7302   -3.7290    5.3448 C   0  0  0  0  0
    1.8931   -3.2401    4.0634 O   0  0  0  0  0
    1.0413   -2.3819    3.4384 C   0  0  0  0  0
   -0.1598   -1.9502    4.0452 C   0  0  0  0  0
   -1.0063   -1.0612    3.3816 C   0  0  0  0  0
   -0.6701   -0.5875    2.1157 C   0  0  0  0  0
    0.5151   -0.9979    1.5050 C   0  0  0  0  0
    1.3816   -1.9030    2.1582 C   0  0  0  0  0
    2.5407   -2.3310    1.5830 O   0  0  0  0  0
    3.1860   -1.7032    0.5312 C   0  0  0  0  0
    4.3728   -2.5412    0.0572 C   0  0  0  0  0
    3.8982   -3.8073   -0.5128 N   0  0  0  0  0
    5.0122   -4.6076   -1.0339 C   0  0  0  0  0
    4.5012   -5.9540   -1.5764 C   0  0  0  0  0
    3.7102   -6.7758   -0.5426 C   0  0  0  0  0
    4.5498   -7.1542    0.6865 C   0  0  0  0  0
    3.7629   -7.9062    1.6489 N   0  0  0  0  0
    4.0438   -9.1379    2.1181 C   0  0  0  0  0
    4.9897   -9.8120    1.7386 O   0  0  0  0  0
    3.0199   -9.5756    3.1402 C   0  0  0  0  0
    3.4080   -9.8100    4.6095 C   0  0  0  0  0
    3.1200   -8.4583    5.2875 C   0  0  0  0  0
    1.8684   -7.9728    4.5425 C   0  0  0  0  0
    2.2417   -8.3589    3.2135 N   0  0  0  0  0
    2.7035   -7.4499    2.3285 C   0  0  0  0  0
    2.3167   -6.2898    2.2791 O   0  0  0  0  0
    1.6795   -2.1029   -4.8778 Cl  0  0  0  0  0
    2.5828   -4.3941    5.5913 H   0  0  0  0  0
    0.7909   -4.3168    5.4200 H   0  0  0  0  0
    1.7164   -2.8912    6.0757 H   0  0  0  0  0
   -0.4452   -2.2970    5.0290 H   0  0  0  0  0
   -1.9263   -0.7371    3.8513 H   0  0  0  0  0
   -1.3301    0.1009    1.6040 H   0  0  0  0  0
    0.7414   -0.6117    0.5227 H   0  0  0  0  0
    3.5482   -0.7104    0.8758 H   0  0  0  0  0
    2.5075   -1.5645   -0.3361 H   0  0  0  0  0
    5.0566   -2.7322    0.9146 H   0  0  0  0  0
    4.9234   -1.9629   -0.7184 H   0  0  0  0  0
    3.2466   -3.6006   -1.3068 H   0  0  0  0  0
    5.7638   -4.7825   -0.2357 H   0  0  0  0  0
    5.5246   -4.0635   -1.8589 H   0  0  0  0  0
    5.3648   -6.5477   -1.9468 H   0  0  0  0  0
    3.8303   -5.7546   -2.4407 H   0  0  0  0  0
    3.3527   -7.7086   -1.0311 H   0  0  0  0  0
    2.8170   -6.1943   -0.2321 H   0  0  0  0  0
    4.9263   -6.2452    1.1976 H   0  0  0  0  0
    5.4264   -7.7484    0.3474 H   0  0  0  0  0
    2.4583  -10.4416    2.7268 H   0  0  0  0  0
    2.6433  -10.5018    5.0289 H   0  0  0  0  0
    4.4070  -10.2627    4.7820 H   0  0  0  0  0
    3.0228   -8.4976    6.3929 H   0  0  0  0  0
    3.9574   -7.7699    5.0288 H   0  0  0  0  0
    0.9699   -8.5505    4.8508 H   0  0  0  0  0
    1.7084   -6.8814    4.6862 H   0  0  0  0  0
    1.6612   -0.7274   -4.8606 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 53  1  0  0  0
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 24 25  1  0  0  0
 25 26  2  0  0  0
 27 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431048

>  <PubChem CID>
73356945

>  <Formula>
C19H28ClN3O4

>  <Molecular Weight>
397.900000

>  <IUPAC Name>
2-[4-[2-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1OCCNCCCCN2C(=O)C3CCCN3C2=O.Cl

>  <Isomeric SMILES>
COC1=CC=CC=C1OCCNCCCCN2C(=O)C3CCCN3C2=O.Cl

>  <InChI Std. ID>
InChI=1S/C19H27N3O4.ClH/c1-25-16-8-2-3-9-17(16)26-14-11-20-10-4-5-12-22-18(23)15-7-6-13-21(15)19(22)24;/h2-3,8-9,15,20H,4-7,10-14H2,1H3;1H

>  <InChI Key>
CAAIELWTMXFJLF-UHFFFAOYSA-N

