
 amisulpride

 52 53  0  0  0  0  0  0  0  0999 V2000
    1.8219    2.9723    0.4015 C   0  0  0  0  0
    1.0515    2.6709    1.6807 C   0  0  0  0  0
    1.9010    2.1807    2.7698 N   0  0  0  0  0
    1.1384    2.0735    4.0211 C   0  0  0  0  0
    1.9403    1.0888    4.8426 C   0  0  0  0  0
    2.3302    0.0559    3.8064 C   0  0  0  0  0
    2.5383    0.8660    2.5168 C   0  0  0  0  0
    4.0387    1.0518    2.1906 C   0  0  0  0  0
    4.6812   -0.1978    1.8178 N   0  0  0  0  0
    5.5994   -0.8327    2.6191 C   0  0  0  0  0
    5.9707   -0.3753    3.6957 O   0  0  0  0  0
    6.1014   -2.1717    2.1709 C   0  0  0  0  0
    6.7109   -2.9576    3.1630 C   0  0  0  0  0
    7.1468   -4.2573    2.8794 C   0  0  0  0  0
    7.0578   -4.7780    1.5840 C   0  0  0  0  0
    6.4178   -3.9957    0.6066 C   0  0  0  0  0
    5.9570   -2.6938    0.8721 C   0  0  0  0  0
    5.3392   -1.9087   -0.0695 O   0  0  0  0  0
    5.3972   -2.3294   -1.4291 C   0  0  0  0  0
    7.3407   -6.1198    1.2756 N   0  0  0  0  0
    7.8343   -5.2111    4.2188 S   0  0  0  0  0
    8.7255   -6.2022    3.6376 O   0  0  0  0  0
    8.3271   -4.2781    5.2143 O   0  0  0  0  0
    6.4041   -6.0464    4.8817 C   0  0  0  0  0
    6.7682   -6.9208    6.0646 C   0  0  0  0  0
    1.1573    3.4399   -0.3324 H   0  0  0  0  0
    2.2239    2.0619   -0.0535 H   0  0  0  0  0
    2.6494    3.6638    0.5913 H   0  0  0  0  0
    0.2451    1.9605    1.4600 H   0  0  0  0  0
    0.5751    3.6063    2.0004 H   0  0  0  0  0
    0.1307    1.6733    3.8494 H   0  0  0  0  0
    1.0499    3.0417    4.5235 H   0  0  0  0  0
    2.8340    1.5657    5.2622 H   0  0  0  0  0
    1.3607    0.6551    5.6628 H   0  0  0  0  0
    3.1968   -0.5267    4.1271 H   0  0  0  0  0
    1.4948   -0.6423    3.6647 H   0  0  0  0  0
    2.0519    0.3256    1.6938 H   0  0  0  0  0
    4.5638    1.5071    3.0380 H   0  0  0  0  0
    4.1664    1.7181    1.3320 H   0  0  0  0  0
    4.4589   -0.6133    0.9195 H   0  0  0  0  0
    6.8177   -2.5578    4.1721 H   0  0  0  0  0
    6.2735   -4.4413   -0.3734 H   0  0  0  0  0
    6.4295   -2.4981   -1.7536 H   0  0  0  0  0
    4.9827   -1.5247   -2.0440 H   0  0  0  0  0
    4.7790   -3.2190   -1.5864 H   0  0  0  0  0
    7.5652   -6.2844    0.2978 H   0  0  0  0  0
    8.0786   -6.5156    1.8747 H   0  0  0  0  0
    5.9695   -6.6524    4.0811 H   0  0  0  0  0
    5.6838   -5.2807    5.1850 H   0  0  0  0  0
    7.4931   -7.6894    5.7783 H   0  0  0  0  0
    5.8772   -7.4202    6.4572 H   0  0  0  0  0
    7.2108   -6.3280    6.8715 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  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 10  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
M  END

>  <Chemical Name>
amisulpride

>  <PubChem CID>
2159

>  <Formula>
C17H27N3O4S

>  <Molecular Weight>
369.480000

>  <IUPAC Name>
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC

>  <Isomeric SMILES>
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC

>  <InChI Std. ID>
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)

>  <InChI Key>
NTJOBXMMWNYJFB-UHFFFAOYSA-N

