LYD
  Mrv0541 02241213532D          

 30 32  0  0  0  0            999 V2000
    0.0282    0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    0.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -1.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -1.4669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8861   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -0.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084    2.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717   -0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    0.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278    1.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898    0.5705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804   -1.7588    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
  2 14  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  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 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08131

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](NC(=O)C1=CC=C(CCC2=CNC3=C2C(=O)NC(N)=N3)C=C1)(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1

> <INCHI_KEY>
MYENGRJSPURSQB-HNNXBMFYSA-N

> <FORMULA>
C20H23N5O4

> <MOLECULAR_WEIGHT>
397.4277

> <EXACT_MASS>
397.175004249

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994489145205211

> <JCHEM_AVERAGE_POLARIZABILITY>
42.113651105160415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-3-methylbutanoic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.211158579666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.069460674789259

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.803969259472986

> <JCHEM_PKA_STRONGEST_BASIC>
1.7120855763703253

> <JCHEM_POLAR_SURFACE_AREA>
149.67

> <JCHEM_REFRACTIVITY>
108.08819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08131

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID

$$$$