
 DAZMEGREL

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.9834   -0.5330    0.0898 C   0  0  0  0  0
    2.4572   -0.3035    0.0497 C   0  0  0  0  0
    3.1770    0.8838    0.1317 C   0  0  0  0  0
    4.5649    0.5484    0.0031 C   0  0  0  0  0
    5.7545    1.3087   -0.0172 C   0  0  0  0  0
    6.9905    0.6665   -0.1434 C   0  0  0  0  0
    7.0567   -0.7181   -0.2435 C   0  0  0  0  0
    5.8956   -1.4947   -0.2218 C   0  0  0  0  0
    4.6565   -0.8392   -0.1020 C   0  0  0  0  0
    3.3692   -1.3362   -0.0367 N   0  0  0  0  0
    3.0443   -2.7561   -0.0028 C   0  0  0  0  0
    3.0497   -3.2906    1.4165 C   0  0  0  0  0
    2.7153   -4.7462    1.3869 C   0  0  0  0  0
    1.5964   -5.2237    1.3221 O   0  0  0  0  0
    3.8061   -5.5330    1.3728 O   0  0  0  0  0
    2.6311    2.2639    0.3211 C   0  0  0  0  0
    2.4717    2.5605    1.7357 N   0  0  0  0  0
    3.4033    3.1287    2.5615 C   0  0  0  0  0
    2.7791    3.2328    3.7827 C   0  0  0  0  0
    1.4926    2.7635    3.7141 N   0  0  0  0  0
    1.3370    2.3646    2.4716 C   0  0  0  0  0
    0.6598   -1.1451   -0.7585 H   0  0  0  0  0
    0.4281    0.4078    0.0320 H   0  0  0  0  0
    0.6970   -1.0356    1.0188 H   0  0  0  0  0
    5.7221    2.3907    0.0656 H   0  0  0  0  0
    7.9041    1.2548   -0.1583 H   0  0  0  0  0
    8.0248   -1.2055   -0.3365 H   0  0  0  0  0
    5.9649   -2.5753   -0.2935 H   0  0  0  0  0
    3.7673   -3.2856   -0.6331 H   0  0  0  0  0
    2.0698   -2.9005   -0.4800 H   0  0  0  0  0
    2.3117   -2.7813    2.0479 H   0  0  0  0  0
    4.0208   -3.1460    1.9052 H   0  0  0  0  0
    3.4501   -6.4461    1.3521 H   0  0  0  0  0
    1.6552    2.3838   -0.1611 H   0  0  0  0  0
    3.2970    3.0233   -0.1033 H   0  0  0  0  0
    4.3985    3.3885    2.2318 H   0  0  0  0  0
    3.1866    3.6224    4.7062 H   0  0  0  0  0
    0.4347    1.9315    2.0611 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
DAZMEGREL

>  <PubChem CID>
53555

>  <Formula>
C16H17N3O2

>  <Molecular Weight>
283.331000

>  <IUPAC Name>
3-[3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C2=CC=CC=C2N1CCC(=O)O)CN3C=CN=C3

>  <Isomeric SMILES>
CC1=C(C2=CC=CC=C2N1CCC(=O)O)CN3C=CN=C3

>  <InChI Std. ID>
InChI=1S/C16H17N3O2/c1-12-14(10-18-9-7-17-11-18)13-4-2-3-5-15(13)19(12)8-6-16(20)21/h2-5,7,9,11H,6,8,10H2,1H3,(H,20,21)

>  <InChI Key>
DEQLGSOHGTZKFB-UHFFFAOYSA-N

