
 (+)-sulpiride

 46 47  0  0  0  0  0  0  0  0999 V2000
    6.9554    6.2516    2.3724 C   0  0  0  0  0
    7.1387    4.8850    1.7208 C   0  0  0  0  0
    5.9380    4.0390    1.7808 N   0  0  0  0  0
    4.7780    4.6491    1.1124 C   0  0  0  0  0
    4.0480    3.5002    0.4461 C   0  0  0  0  0
    5.1891    2.6130    0.0034 C   0  0  0  0  0
    6.1929    2.7127    1.1540 C   0  0  0  0  0
    5.9958    1.6001    2.2111 C   0  0  0  0  0
    6.1194    0.2541    1.6791 N   0  0  0  0  0
    7.2960   -0.2722    1.2022 C   0  0  0  0  0
    8.3512    0.3552    1.2204 O   0  0  0  0  0
    7.2533   -1.6590    0.6191 C   0  0  0  0  0
    6.0880   -2.4552    0.5242 C   0  0  0  0  0
    6.1703   -3.7223   -0.0744 C   0  0  0  0  0
    7.3844   -4.2104   -0.5620 C   0  0  0  0  0
    8.5318   -3.4324   -0.4583 C   0  0  0  0  0
    8.4730   -2.1625    0.1244 C   0  0  0  0  0
   10.0904   -4.0129   -1.0561 S   0  0  0  0  0
   10.4686   -3.2126   -2.1973 O   0  0  0  0  0
   10.9575   -4.2417    0.0740 O   0  0  0  0  0
    9.7635   -5.5431   -1.6782 N   0  0  0  0  0
    4.9171   -1.9465    1.0295 O   0  0  0  0  0
    3.7442   -2.7499    0.9522 C   0  0  0  0  0
    7.9021    6.8015    2.3507 H   0  0  0  0  0
    6.6441    6.1543    3.4171 H   0  0  0  0  0
    6.2135    6.8595    1.8444 H   0  0  0  0  0
    7.9563    4.3754    2.2453 H   0  0  0  0  0
    7.4609    5.0268    0.6808 H   0  0  0  0  0
    5.0804    5.3682    0.3415 H   0  0  0  0  0
    4.1351    5.1649    1.8327 H   0  0  0  0  0
    3.4068    2.9741    1.1630 H   0  0  0  0  0
    3.4307    3.8308   -0.3940 H   0  0  0  0  0
    4.8578    1.5962   -0.2238 H   0  0  0  0  0
    5.6385    3.0301   -0.9073 H   0  0  0  0  0
    7.2065    2.6346    0.7427 H   0  0  0  0  0
    4.9982    1.6633    2.6621 H   0  0  0  0  0
    6.7323    1.7114    3.0158 H   0  0  0  0  0
    5.2880   -0.3252    1.6395 H   0  0  0  0  0
    5.3016   -4.3648   -0.1808 H   0  0  0  0  0
    7.4091   -5.1977   -1.0162 H   0  0  0  0  0
    9.3791   -1.5602    0.1925 H   0  0  0  0  0
   10.2967   -6.2365   -1.1505 H   0  0  0  0  0
    9.9714   -5.5465   -2.6781 H   0  0  0  0  0
    3.8812   -3.7095    1.4607 H   0  0  0  0  0
    3.4385   -2.8886   -0.0900 H   0  0  0  0  0
    2.9414   -2.2156    1.4688 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>
643497

>  <Formula>
C15H23N3O4S

>  <Molecular Weight>
341.426000

>  <IUPAC Name>
N-[[(2R)-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>
CCN1CCC[C@@H]1CNC(=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)/t11-/m1/s1

>  <InChI Key>
BGRJTUBHPOOWDU-LLVKDONJSA-N

