PVB
  Mrv0541 02241214062D          

 31 33  0  0  0  0            999 V2000
    0.1173    0.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -1.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -1.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    0.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    1.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    3.7488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -1.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -0.7887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2608   -1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -1.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 31  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02733

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC=C(C(O)=O)C(Cl)=C2)=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1

> <INCHI_KEY>
ZKDXRFMOHZVXSG-HNNXBMFYSA-N

> <FORMULA>
C20H25ClN6O3

> <MOLECULAR_WEIGHT>
432.904

> <EXACT_MASS>
432.167666403

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9963044470882434

> <JCHEM_AVERAGE_POLARIZABILITY>
45.378895764009854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-4-[(2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]benzoic acid

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.081710089316554

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.028128187880723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.938749763203834

> <JCHEM_PKA_STRONGEST_BASIC>
3.320759333397334

> <JCHEM_POLAR_SURFACE_AREA>
125.19000000000001

> <JCHEM_REFRACTIVITY>
116.35669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02733

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02705

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Purvalanol

$$$$