PM4
  Mrv0541 02241214042D          

 30 29  0  0  0  0            999 V2000
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   -5.6890    0.1844    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7419    1.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -0.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -0.4560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7314   -1.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -0.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    0.3673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    0.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8845    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420    0.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -0.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 29  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 30  1  1  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08404

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCC)C(C)(C)CO[P@]([H])(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H33N2O7PS/c1-4-5-6-7-14(21)28-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-26-27(24)25/h15,22,27H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H,24,25)/t15-/m0/s1

> <INCHI_KEY>
RXYQLYCKZTXHTF-HNNXBMFYSA-N

> <FORMULA>
C17H33N2O7PS

> <MOLECULAR_WEIGHT>
440.492

> <EXACT_MASS>
440.174608622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999868724522966

> <JCHEM_AVERAGE_POLARIZABILITY>
45.778546189346265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphinic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-0.16489999999999916

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.686499432442057

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1815828953506617

> <JCHEM_PKA_STRONGEST_BASIC>
-2.012571568931306

> <JCHEM_POLAR_SURFACE_AREA>
142.03

> <JCHEM_REFRACTIVITY>
107.39569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08404

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIOATE

$$$$