
 Alizapride

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.8539    2.4421   -1.6284 C   0  0  0  0  0
    2.5123    1.0582   -1.5628 O   0  0  0  0  0
    1.6407    0.6086   -2.5271 C   0  0  0  0  0
    0.6546    1.4442   -3.0886 C   0  0  0  0  0
   -0.2178    0.9192   -4.0540 C   0  0  0  0  0
   -0.0981   -0.4070   -4.4324 C   0  0  0  0  0
    0.8563   -1.2701   -3.8994 C   0  0  0  0  0
    1.7299   -0.7438   -2.9216 C   0  0  0  0  0
    2.7348   -1.7141   -2.3873 C   0  0  0  0  0
    3.0440   -2.6868   -3.0676 O   0  0  0  0  0
    3.2282   -1.4978   -1.1211 N   0  0  0  0  0
    4.1341   -2.4330   -0.4668 C   0  0  0  0  0
    3.3948   -3.4792    0.3975 C   0  0  0  0  0
    2.5131   -4.4078   -0.4400 C   0  0  0  0  0
    2.3365   -5.6577    0.4062 C   0  0  0  0  0
    3.3401   -5.5154    1.5390 C   0  0  0  0  0
    4.2611   -4.4551    1.0968 N   0  0  0  0  0
    4.9998   -3.8768    2.2220 C   0  0  0  0  0
    6.0164   -4.7872    2.8664 C   0  0  0  0  0
    6.5868   -5.8749    2.3282 C   0  0  0  0  0
   -1.0874   -0.5590   -5.3621 N   0  0  0  0  0
   -1.7737    0.5807   -5.5478 N   0  0  0  0  0
   -1.2459    1.4990   -4.7467 N   0  0  0  0  0
    3.7101    2.6052   -0.9669 H   0  0  0  0  0
    2.0322    3.0659   -1.2631 H   0  0  0  0  0
    3.1520    2.7341   -2.6415 H   0  0  0  0  0
    0.5265    2.4794   -2.7992 H   0  0  0  0  0
    0.9239   -2.3078   -4.2155 H   0  0  0  0  0
    2.9590   -0.6458   -0.6403 H   0  0  0  0  0
    4.7950   -1.8209    0.1548 H   0  0  0  0  0
    4.7538   -2.9264   -1.2243 H   0  0  0  0  0
    2.7581   -2.9552    1.1255 H   0  0  0  0  0
    3.0053   -4.6852   -1.3799 H   0  0  0  0  0
    1.5483   -3.9516   -0.6843 H   0  0  0  0  0
    1.3160   -5.7322    0.7967 H   0  0  0  0  0
    2.5337   -6.5524   -0.1946 H   0  0  0  0  0
    2.8075   -5.2319    2.4561 H   0  0  0  0  0
    3.8511   -6.4653    1.7226 H   0  0  0  0  0
    4.3037   -3.5293    2.9964 H   0  0  0  0  0
    5.5590   -2.9942    1.8909 H   0  0  0  0  0
    6.3109   -4.5054    3.8753 H   0  0  0  0  0
    6.3534   -6.1948    1.3166 H   0  0  0  0  0
    7.3089   -6.4624    2.8856 H   0  0  0  0  0
   -1.3499   -1.3816   -5.8920 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5 23  1  0  0  0
  5  6  2  0  0  0
  6 21  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
M  END

>  <Chemical Name>
Alizapride

>  <PubChem CID>
135413504

>  <Formula>
C16H21N5O2

>  <Molecular Weight>
315.377000

>  <IUPAC Name>
6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=C(C=C1C(=O)NCC3CCCN3CC=C)NN=N2

>  <Isomeric SMILES>
COC1=CC2=C(C=C1C(=O)NCC3CCCN3CC=C)NN=N2

>  <InChI Std. ID>
InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)

>  <InChI Key>
KSEYRUGYKHXGFW-UHFFFAOYSA-N

