4IG
  Mrv0541 02241213122D          

 35 38  0  0  0  0            999 V2000
   -2.8039   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -0.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    1.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -1.4689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328    1.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    1.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -1.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -1.4689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4830   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -0.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    1.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    2.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    3.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -0.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -3.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -3.9439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -1.4689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -2.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  6  0  0  0
 18 35  1  1  0  0  0
 19 20  1  0  0  0  0
 19 26  2  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
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07113

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(OC2=C(C=C(C=C2)C2=C(N)N=C(N)N=C2CC)N(CCCOC)C1=O)C1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1

> <INCHI_KEY>
KHZQOXQOUCGGGA-NRFANRHFSA-N

> <FORMULA>
C24H25F2N5O3

> <MOLECULAR_WEIGHT>
469.4838

> <EXACT_MASS>
469.192546101

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832913956087528

> <JCHEM_AVERAGE_POLARIZABILITY>
47.5089405693672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.024510179333334

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.24602325656021

> <JCHEM_PKA_STRONGEST_BASIC>
7.774410326905801

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
125.3198

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07113

> <DRUG_GROUPS>
experimental

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

$$$$