
 CHEMBL183888

 51 52  0  0  0  0  0  0  0  0999 V2000
    9.5175    0.8547   -7.3007 C   0  0  0  0  0
    9.8022    1.3306   -5.8858 C   0  0  0  0  0
    8.5332    1.3618   -5.0318 C   0  0  0  0  0
    8.8338    1.8954   -3.6304 C   0  0  0  0  0
    7.5674    1.9924   -2.7779 C   0  0  0  0  0
    7.8298    2.5203   -1.3623 C   0  0  0  0  0
    8.3639    3.9548   -1.3452 C   0  0  0  0  0
    8.5033    4.4901    0.0809 C   0  0  0  0  0
    9.0826    5.8879    0.0836 C   0  0  0  0  0
   10.4773    6.0656    0.1379 C   0  0  0  0  0
   10.9539    7.3781    0.0996 C   0  0  0  0  0
   10.1260    8.4885    0.0012 C   0  0  0  0  0
    8.7382    8.3053   -0.0515 C   0  0  0  0  0
    8.2298    6.9995   -0.0114 C   0  0  0  0  0
   10.8618    9.6476   -0.0328 N   0  0  0  0  0
   12.1249    9.2702    0.0505 C   0  0  0  0  0
   12.2198    7.9016    0.1437 N   0  0  0  0  0
   13.3268   10.1679    0.0707 C   0  0  0  0  0
   14.2976    9.9186   -1.1141 C   0  0  0  0  0
   13.6940   10.1221   -2.5004 C   0  0  0  0  0
   15.4130   10.8136   -0.9877 O   0  0  0  0  0
   12.9177   11.5925    0.1034 N   0  0  0  0  0
   10.4409    0.8442   -7.8876 H   0  0  0  0  0
    8.8057    1.5183   -7.8007 H   0  0  0  0  0
    9.1025   -0.1577   -7.2978 H   0  0  0  0  0
   10.2456    2.3327   -5.9293 H   0  0  0  0  0
   10.5443    0.6688   -5.4234 H   0  0  0  0  0
    8.1073    0.3534   -4.9634 H   0  0  0  0  0
    7.7824    1.9993   -5.5149 H   0  0  0  0  0
    9.2977    2.8821   -3.7281 H   0  0  0  0  0
    9.5608    1.2413   -3.1347 H   0  0  0  0  0
    7.1104    0.9980   -2.6975 H   0  0  0  0  0
    6.8331    2.6377   -3.2751 H   0  0  0  0  0
    8.5355    1.8563   -0.8477 H   0  0  0  0  0
    6.8878    2.4790   -0.7983 H   0  0  0  0  0
    7.6925    4.6029   -1.9219 H   0  0  0  0  0
    9.3424    3.9937   -1.8368 H   0  0  0  0  0
    9.1474    3.8291    0.6746 H   0  0  0  0  0
    7.5282    4.4965    0.5838 H   0  0  0  0  0
   11.1525    5.2189    0.1999 H   0  0  0  0  0
    8.0775    9.1614   -0.1258 H   0  0  0  0  0
    7.1518    6.8569   -0.0612 H   0  0  0  0  0
   13.0738    7.3687    0.2271 H   0  0  0  0  0
   13.8790    9.9912    1.0027 H   0  0  0  0  0
   14.6999    8.9009   -1.0522 H   0  0  0  0  0
   13.3628   11.1549   -2.6491 H   0  0  0  0  0
   12.8507    9.4493   -2.6804 H   0  0  0  0  0
   14.4523    9.9310   -3.2683 H   0  0  0  0  0
   15.0150   11.6669   -0.7116 H   0  0  0  0  0
   12.3222   11.7025    0.9294 H   0  0  0  0  0
   12.2432   11.7172   -0.6592 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 17 43  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL183888

>  <PubChem CID>
44394539

>  <Formula>
C18H29N3O

>  <Molecular Weight>
303.450000

>  <IUPAC Name>
(1R,2R)-1-amino-1-(6-octyl-1H-benzimidazol-2-yl)propan-2-ol

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCC1=CC2=C(C=C1)N=C(N2)C(C(C)O)N

>  <Isomeric SMILES>
CCCCCCCCC1=CC2=C(C=C1)N=C(N2)[C@H]([C@@H](C)O)N

>  <InChI Std. ID>
InChI=1S/C18H29N3O/c1-3-4-5-6-7-8-9-14-10-11-15-16(12-14)21-18(20-15)17(19)13(2)22/h10-13,17,22H,3-9,19H2,1-2H3,(H,20,21)/t13-,17+/m1/s1

>  <InChI Key>
BSKDWFVVKSTHAZ-DYVFJYSZSA-N

