5IG
  Mrv0541 02241213152D          

 28 30  0  0  0  0            999 V2000
   -1.8389    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    2.9231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    2.9231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    1.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    4.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -0.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -2.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    0.8606    0.0000 C   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
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07174

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C(N)=NC(N)=N1)C1=CC=C2OC(C)(C)C(=O)N(CCCOC)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)

> <INCHI_KEY>
WPAPODFGOZXFLG-UHFFFAOYSA-N

> <FORMULA>
C20H27N5O3

> <MOLECULAR_WEIGHT>
385.4601

> <EXACT_MASS>
385.211389755

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832945736067923

> <JCHEM_AVERAGE_POLARIZABILITY>
42.748685105652754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.8042070300000008

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.246614422313257

> <JCHEM_PKA_STRONGEST_BASIC>
7.774494355508296

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
109.73630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07174

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE

$$$$