PM5
  Mrv0541 02241214042D          

 31 30  0  0  0  0            999 V2000
   -6.6920   -0.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9774   -0.4565    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9774   -1.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630   -0.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    0.3685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1194    1.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -0.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903    0.3685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    0.3685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -0.0440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    1.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3130    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6085   -0.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    0.6605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 30  1  6  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  1  0  0  0
  9 11  1  0  0  0  0
  9 31  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08405

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/t16-/m0/s1

> <INCHI_KEY>
IPSBILXXAVXCDA-INIZCTEOSA-N

> <FORMULA>
C18H35N2O7PS

> <MOLECULAR_WEIGHT>
454.518

> <EXACT_MASS>
454.190258686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999868732930742

> <JCHEM_AVERAGE_POLARIZABILITY>
47.90174969565155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.2314000000000009

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.686420770737241

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1815828953506595

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0125715689323993

> <JCHEM_POLAR_SURFACE_AREA>
142.03

> <JCHEM_REFRACTIVITY>
111.99669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08405

> <DRUG_GROUPS>
experimental

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

$$$$