Mrv1572004221605142D          

 26 27  0  0  0  0            999 V2000
   -4.2787    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.2411    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 19 11  1  4  0  0  0
 19 17  2  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 21 17  1  0  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 25  3  1  0  0  0  0
 25 16  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018886

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC(C(O)=NCC2CCCN2CC=C)=C1OC)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)

> <INCHI_KEY>
RYJXBGGBZJGVQF-UHFFFAOYSA-N

> <FORMULA>
C17H25N3O5S

> <MOLECULAR_WEIGHT>
383.46

> <EXACT_MASS>
383.151492091

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70705576882676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulfamoylbenzene-1-carboximidic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
-0.5339007995723555

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.367293498215934

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.931525660437354

> <JCHEM_PKA_STRONGEST_BASIC>
8.608437870927435

> <JCHEM_POLAR_SURFACE_AREA>
114.44999999999999

> <JCHEM_REFRACTIVITY>
100.03209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agreal

> <JCHEM_VEBER_RULE>
0

> <NAME>
Veralipride

> <CAS>
66644-81-3

$$$$