BPQ
  Mrv0541 02241213272D          

 20 21  0  0  0  0            999 V2000
   -3.8033    0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    0.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    1.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -1.4369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484   -0.5509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    0.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -0.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07481

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)OC(=O)NCC1=CNC2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)

> <INCHI_KEY>
RXVQMCMIOHBKNE-UHFFFAOYSA-N

> <FORMULA>
C12H17N5O3

> <MOLECULAR_WEIGHT>
279.2951

> <EXACT_MASS>
279.133139435

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4974413303892774e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
28.510695396587515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-({2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)carbamate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.2841025783333337

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.041654265945876

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.031115825844667

> <JCHEM_PKA_STRONGEST_BASIC>
3.0342580869900146

> <JCHEM_POLAR_SURFACE_AREA>
121.60000000000001

> <JCHEM_REFRACTIVITY>
73.5472

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07481

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate

$$$$