XCF
  Mrv0541 02241214172D          

 27 30  0  0  0  0            999 V2000
   -3.2019    2.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    2.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.9054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5139   -1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   -1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -2.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -0.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 18  1  0  0  0  0
 14 27  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08741

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(OC2=C(OC)C(OC)=CC(CC3=C(N)N=C(N)N=C3)=C2C=C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1

> <INCHI_KEY>
HWJPWWYTGBZDEG-AWEZNQCLSA-N

> <FORMULA>
C19H22N4O3

> <MOLECULAR_WEIGHT>
354.403

> <EXACT_MASS>
354.16919059

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9341218081337462

> <JCHEM_AVERAGE_POLARIZABILITY>
37.51225449555695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.4853946479999998

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.32292783046178

> <JCHEM_PKA_STRONGEST_BASIC>
7.153362557172137

> <JCHEM_POLAR_SURFACE_AREA>
105.51

> <JCHEM_REFRACTIVITY>
101.9948

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08741

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine

$$$$