Mrv1909 02082019542D          

 33 34  0  0  0  0            999 V2000
    2.5007    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    0.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -1.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1372    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
  9 28  1  0  0  0  0
  1 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
  9 33  1  0  0  0  0
 29 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07136

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](NS(=O)(=O)CCCC1=CC=CC=C1)P(O)(=O)C[C@H](C(O)=O)C1=CC=CC(CN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1

> <INCHI_KEY>
WFFOOKSVFDUPDH-FCHUYYIVSA-N

> <FORMULA>
C23H33N2O6PS

> <MOLECULAR_WEIGHT>
496.557

> <EXACT_MASS>
496.179694

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0051775970003571

> <JCHEM_AVERAGE_POLARIZABILITY>
50.67443894713762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-(3-phenylpropanesulfonamido)propyl]phosphoryl}propanoic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
1.2040616823195893

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.894615734957566

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5162112948142485

> <JCHEM_PKA_STRONGEST_BASIC>
9.243507547631541

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
128.41119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07136

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BX-528

$$$$