235
  Mrv0541 02241213042D          

 32 33  0  0  0  0            999 V2000
   -3.1150    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    0.2544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    0.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389   -0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    0.0905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0331    0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -0.4012    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9570   -1.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    0.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -0.5651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0489    0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    0.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -0.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  6  0  0  0
 15 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  1  0  0  0
 19 32  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06921

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1

> <INCHI_KEY>
FNZHLCNFXRRIIC-RBUKOAKNSA-N

> <FORMULA>
C20H27N2O6PS

> <MOLECULAR_WEIGHT>
454.477

> <EXACT_MASS>
454.132743808

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.006063219688588

> <JCHEM_AVERAGE_POLARIZABILITY>
45.37659972402887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
0.672816088516858

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.651245489494384

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5143557807182324

> <JCHEM_PKA_STRONGEST_BASIC>
9.224128519341866

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
114.46779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06921

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID

$$$$