2IG
  Mrv0541 02241213062D          

 28 31  0  0  0  0            999 V2000
    1.6167    0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -1.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -0.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999   -1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    0.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    2.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    2.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   -1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -0.7992    0.0000 C   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 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  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
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06967

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=NC(N)=NC(N)=C1C1=CC2=C(C=C1)C1=CC=CC=C1N2CCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)

> <INCHI_KEY>
MLSVRCGEBXIIQO-UHFFFAOYSA-N

> <FORMULA>
C22H25N5O

> <MOLECULAR_WEIGHT>
375.4668

> <EXACT_MASS>
375.205910447

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9828865927542596

> <JCHEM_AVERAGE_POLARIZABILITY>
43.1813349425296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.498558647666668

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.179065389248905

> <JCHEM_PKA_STRONGEST_BASIC>
7.76383406276882

> <JCHEM_POLAR_SURFACE_AREA>
91.98

> <JCHEM_REFRACTIVITY>
114.95700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06967

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE

$$$$