059
  Mrv0541 02241213012D          

 34 35  0  0  0  0            999 V2000
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   -4.3265   -2.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -0.2818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -0.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    0.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898   -0.1643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1219   -0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    0.3055    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.0185    0.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9582   -0.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9803   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263   -0.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -0.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    2.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    1.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    1.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  2  0  0  0  0
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 13 33  1  1  0  0  0
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 17 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
 21 22  1  6  0  0  0
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 25 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06835

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C[P@@](O)(=O)[C@@]([H])(NS(=O)(=O)CCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC=CC(CN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1

> <INCHI_KEY>
CTQDLSDUHUFBQW-LEWJYISDSA-N

> <FORMULA>
C22H31N2O6PS

> <MOLECULAR_WEIGHT>
482.53

> <EXACT_MASS>
482.164043936

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0054340041686511

> <JCHEM_AVERAGE_POLARIZABILITY>
48.87737237350567

> <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-(2-phenylethanesulfonamido)propyl]phosphoryl}propanoic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
0.7617130286125123

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.914430232737347

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5163069053984102

> <JCHEM_PKA_STRONGEST_BASIC>
9.232252110080692

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
123.81019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06835

> <DRUG_GROUPS>
experimental

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

$$$$