I2H
  Mrv0541 02241213452D          

 27 30  0  0  0  0            999 V2000
   -0.6282   -2.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -2.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -2.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -1.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    1.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    1.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    2.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    0.8110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2297    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    1.3949    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 27  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07938

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCC2=C(O1)C(OC)=C(OC)C=C2CC1=CN=C(N)N=C1N)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O3/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/h8-10,14H,3-7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=NDFSISRMJLBWAF-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.111033550926344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
356.184840654

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-5-yl]methyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.6087088446666664

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
356.4189

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.330998646417772

> <JCHEM_PKA_STRONGEST_BASIC>
7.155119850685561

> <JCHEM_POLAR_SURFACE_AREA>
105.51

> <JCHEM_REFRACTIVITY>
101.03219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-5-yl]methyl}pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07938

> <DRUG_GROUPS>
experimental

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

$$$$