
 CHEMBL3736433

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.9066   -4.3605   -0.6706 B   0  0  0  0  0
    4.1243   -5.2983   -1.8994 C   0  0  0  0  0
    3.5815   -4.9713   -3.0804 C   0  0  0  0  0
    2.7691   -3.7330   -3.2623 C   0  0  0  0  0
    2.5317   -2.8410   -2.1784 C   0  0  0  0  0
    3.0765   -3.1176   -0.8873 N   0  0  0  0  0
    1.7536   -1.6798   -2.3872 C   0  0  0  0  0
    1.2293   -1.4249   -3.6735 C   0  0  0  0  0
    1.4710   -2.3047   -4.7270 C   0  0  0  0  0
    2.2338   -3.4518   -4.5248 C   0  0  0  0  0
    1.5238   -0.8325   -1.3436 O   0  0  0  0  0
    0.7792    0.3323   -1.4235 C   0  0  0  0  0
    0.7174    1.0518   -0.0694 C   0  0  0  0  0
    0.0050    0.1975    0.9990 C   0  0  0  0  0
   -0.0564    0.8686    2.3192 N   0  0  0  0  0
   -0.9148    2.0676    2.3001 C   0  0  0  0  0
   -0.5640   -0.0742    3.3304 C   0  0  0  0  0
    2.0145    1.3663    0.3688 O   0  0  0  0  0
    4.5323   -4.6954    0.7511 C   0  0  0  0  0
    4.7106   -6.2066   -1.7990 H   0  0  0  0  0
    3.7403   -5.6315   -3.9283 H   0  0  0  0  0
    2.9150   -2.4786   -0.0951 H   0  0  0  0  0
    0.6313   -0.5455   -3.8696 H   0  0  0  0  0
    1.0623   -2.0962   -5.7070 H   0  0  0  0  0
    2.4091   -4.1240   -5.3558 H   0  0  0  0  0
   -0.2572    0.0969   -1.7530 H   0  0  0  0  0
    1.2464    1.0186   -2.1641 H   0  0  0  0  0
    0.1282    1.9820   -0.2274 H   0  0  0  0  0
    0.5804   -0.7499    1.1017 H   0  0  0  0  0
   -1.0202   -0.0638    0.6500 H   0  0  0  0  0
   -0.4666    2.8658    1.6765 H   0  0  0  0  0
   -0.9986    2.5009    3.3207 H   0  0  0  0  0
   -1.9357    1.8293    1.9274 H   0  0  0  0  0
   -0.5738    0.4039    4.3338 H   0  0  0  0  0
    0.1027   -0.9604    3.4015 H   0  0  0  0  0
   -1.5945   -0.4141    3.0828 H   0  0  0  0  0
    2.2807    2.2017   -0.0953 H   0  0  0  0  0
    3.7188   -4.7952    1.4988 H   0  0  0  0  0
    5.2156   -3.8761    1.0558 H   0  0  0  0  0
    5.1030   -5.6462    0.7053 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  2  3  2  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3736433

>  <PubChem CID>
127034966

>  <Formula>
C14H21BN2O2

>  <Molecular Weight>
260.144000

>  <IUPAC Name>
1-(dimethylamino)-3-[(2-methyl-1H-1,2-benzazaborinin-8-yl)oxy]propan-2-ol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
B1(C=CC2=C(N1)C(=CC=C2)OCC(CN(C)C)O)C

>  <Isomeric SMILES>
B1(C=CC2=C(N1)C(=CC=C2)OCC(CN(C)C)O)C

>  <InChI Std. ID>
InChI=1S/C14H21BN2O2/c1-15-8-7-11-5-4-6-13(14(11)16-15)19-10-12(18)9-17(2)3/h4-8,12,16,18H,9-10H2,1-3H3

>  <InChI Key>
CCSPGLLRANVKRG-UHFFFAOYSA-N

