
 CHEMBL277149

 36 37  0  0  0  0  0  0  0  0999 V2000
   -0.8387    0.4237    1.5025 C   0  0  0  0  0
    0.5502    0.2793    1.4512 C   0  0  0  0  0
    1.1427   -0.3443    0.3549 C   0  0  0  0  0
    0.3595   -0.8184   -0.6947 C   0  0  0  0  0
   -1.0285   -0.6718   -0.6451 C   0  0  0  0  0
   -1.6417   -0.0613    0.4595 C   0  0  0  0  0
   -3.1387    0.0901    0.5039 C   0  0  0  0  0
   -3.5519    1.3605   -0.0303 N   0  0  0  0  0
   -4.7561    1.5308   -0.6352 C   0  0  0  0  0
   -5.5412    0.6354   -0.9083 O   0  0  0  0  0
   -4.9596    2.8503   -0.8645 O   0  0  0  0  0
   -6.1638    3.1891   -1.5718 C   0  0  0  0  0
   -7.4158    3.0826   -0.7021 C   0  0  0  0  0
   -7.3199    3.9203    0.5741 C   0  0  0  0  0
   -8.5550    3.8089    1.3984 C   0  0  0  0  0
   -9.5068    4.7346    1.7690 C   0  0  0  0  0
  -10.4763    4.1569    2.5472 N   0  0  0  0  0
  -10.1285    2.8962    2.6564 C   0  0  0  0  0
   -8.9682    2.6371    1.9853 N   0  0  0  0  0
    2.8523   -0.5285    0.2968 Cl  0  0  0  0  0
   -1.2897    0.9108    2.3646 H   0  0  0  0  0
    1.1627    0.6520    2.2679 H   0  0  0  0  0
    0.8205   -1.3020   -1.5518 H   0  0  0  0  0
   -1.6323   -1.0414   -1.4723 H   0  0  0  0  0
   -3.4946    0.0355    1.5394 H   0  0  0  0  0
   -3.6242   -0.7298   -0.0382 H   0  0  0  0  0
   -3.0366    2.1992    0.1946 H   0  0  0  0  0
   -6.2575    2.5645   -2.4685 H   0  0  0  0  0
   -6.0446    4.2216   -1.9184 H   0  0  0  0  0
   -7.5870    2.0344   -0.4313 H   0  0  0  0  0
   -8.2858    3.3960   -1.2925 H   0  0  0  0  0
   -7.1516    4.9715    0.3097 H   0  0  0  0  0
   -6.4616    3.6029    1.1781 H   0  0  0  0  0
   -9.5465    5.7867    1.5170 H   0  0  0  0  0
  -10.6688    2.1332    3.2005 H   0  0  0  0  0
   -8.5098    1.7381    1.9211 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL277149

>  <PubChem CID>
10708894

>  <Formula>
C14H16ClN3O2

>  <Molecular Weight>
293.751000

>  <IUPAC Name>
3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]carbamate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC=C1CNC(=O)OCCCC2=CN=CN2)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1CNC(=O)OCCCC2=CN=CN2)Cl

>  <InChI Std. ID>
InChI=1S/C14H16ClN3O2/c15-12-5-3-11(4-6-12)8-17-14(19)20-7-1-2-13-9-16-10-18-13/h3-6,9-10H,1-2,7-8H2,(H,16,18)(H,17,19)

>  <InChI Key>
BTKLXRSAYGFGAD-UHFFFAOYSA-N

