706
  Mrv1909 01262320562D          

 30 31  0  0  1  0            999 V2000
    9.0588    0.4807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    0.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588   -1.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7732    0.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713   -0.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    0.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    1.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    0.0682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2009    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865   -0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154   -0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444   -0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299   -1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -1.1692    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -1.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -0.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -0.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -1.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  8  6  1  1  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 26 30  2  0  0  0  0
 29 26  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02496

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C=C(C[C@@H](C)NCCOC2=CC=CC=C2OS(O)(=O)=O)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O8S2/c1-13(11-14-7-8-17(26-2)18(12-14)29(19,21)22)20-9-10-27-15-5-3-4-6-16(15)28-30(23,24)25/h3-8,12-13,20H,9-11H2,1-2H3,(H2,19,21,22)(H,23,24,25)/t13-/m1/s1

> <INCHI_KEY>
WKSBTBQRYTUUJV-CYBMUJFWSA-N

> <FORMULA>
C18H24N2O8S2

> <MOLECULAR_WEIGHT>
460.52

> <EXACT_MASS>
460.097408089

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007250319134623373

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11473650675973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(2-{[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino}ethoxy)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.33193856360975804

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.92524044497459

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0986649471567

> <JCHEM_PKA_STRONGEST_BASIC>
9.273589769550703

> <JCHEM_POLAR_SURFACE_AREA>
154.24999999999997

> <JCHEM_REFRACTIVITY>
109.6258

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02496

> <NAME>
Tamsulosin M-1-Sul Metabolite

> <UNII>
GRE0Q7D7FH

$$$$