
 sulpiride

 46 47  0  0  0  0  0  0  0  0999 V2000
    9.3330    2.6403    3.7993 C   0  0  0  0  0
    7.9103    2.8619    3.3005 C   0  0  0  0  0
    6.9286    2.0063    3.9751 N   0  0  0  0  0
    6.7944    2.2865    5.4035 C   0  0  0  0  0
    5.5299    1.5301    5.7592 C   0  0  0  0  0
    4.6418    1.6752    4.5311 C   0  0  0  0  0
    5.5734    2.1582    3.4067 C   0  0  0  0  0
    5.3282    1.4232    2.0679 C   0  0  0  0  0
    5.5082   -0.0138    2.1428 N   0  0  0  0  0
    6.6829   -0.6553    1.8355 C   0  0  0  0  0
    7.6441   -0.0876    1.3249 O   0  0  0  0  0
    6.7536   -2.1293    2.1342 C   0  0  0  0  0
    5.6454   -2.9300    2.5027 C   0  0  0  0  0
    5.8330   -4.3049    2.7174 C   0  0  0  0  0
    7.0984   -4.8827    2.5977 C   0  0  0  0  0
    8.1895   -4.0889    2.2508 C   0  0  0  0  0
    8.0262   -2.7219    2.0216 C   0  0  0  0  0
    9.8004   -4.8144    2.1736 S   0  0  0  0  0
   10.8017   -3.7859    2.3131 O   0  0  0  0  0
    9.8094   -6.0159    2.9731 O   0  0  0  0  0
    9.8752   -5.3267    0.5770 N   0  0  0  0  0
    4.4240   -2.3163    2.6360 O   0  0  0  0  0
    3.3165   -3.1020    3.0630 C   0  0  0  0  0
   10.0327    3.2331    3.2004 H   0  0  0  0  0
    9.6232    1.5883    3.7117 H   0  0  0  0  0
    9.4505    2.9496    4.8424 H   0  0  0  0  0
    7.9082    2.6477    2.2259 H   0  0  0  0  0
    7.6501    3.9222    3.4133 H   0  0  0  0  0
    6.6635    3.3582    5.5987 H   0  0  0  0  0
    7.6447    1.9198    5.9864 H   0  0  0  0  0
    5.7572    0.4696    5.9262 H   0  0  0  0  0
    5.0522    1.9184    6.6637 H   0  0  0  0  0
    4.1396    0.7264    4.3175 H   0  0  0  0  0
    3.8621    2.4232    4.7160 H   0  0  0  0  0
    5.3615    3.2249    3.2436 H   0  0  0  0  0
    5.9786    1.8265    1.2848 H   0  0  0  0  0
    4.2925    1.5884    1.7505 H   0  0  0  0  0
    4.7752   -0.5674    2.5697 H   0  0  0  0  0
    5.0112   -4.9619    2.9854 H   0  0  0  0  0
    7.2230   -5.9480    2.7822 H   0  0  0  0  0
    8.8881   -2.1077    1.7609 H   0  0  0  0  0
    9.9883   -6.3400    0.5445 H   0  0  0  0  0
   10.6103   -4.8149    0.0880 H   0  0  0  0  0
    2.4645   -2.4284    3.1972 H   0  0  0  0  0
    3.5122   -3.5800    4.0284 H   0  0  0  0  0
    3.0451   -3.8377    2.2994 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
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  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 22  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 41  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
sulpiride

>  <PubChem CID>
5355

>  <Formula>
C15H23N3O4S

>  <Molecular Weight>
341.426000

>  <IUPAC Name>
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide

>  <XlogP>
0.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)

>  <InChI Key>
BGRJTUBHPOOWDU-UHFFFAOYSA-N

