LIY
  Mrv0541 02241213522D          

 32 35  0  0  0  0            999 V2000
   -3.5227    2.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    3.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    3.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    3.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    3.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    2.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4786    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    0.7974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    0.7974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    3.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    3.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    2.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -0.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  2  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  3 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  2  0  0  0  0
  7 23  1  0  0  0  0
  7 27  1  0  0  0  0
  7 22  2  0  0  0  0
  8 24  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  1  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
  9 32  1  6  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  2  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
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08099

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCC2=CC=C(C=C2N1CCCOC)C1=C(N)N=C(N)N=C1CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/t21-/m0/s1

> <INCHI_KEY>
UOYVKYJWAXJTTE-NRFANRHFSA-N

> <FORMULA>
C25H31N5O

> <MOLECULAR_WEIGHT>
417.5465

> <EXACT_MASS>
417.252860639

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9838884382146308

> <JCHEM_AVERAGE_POLARIZABILITY>
47.977303910794504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.533983926000001

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.242174974921948

> <JCHEM_PKA_STRONGEST_BASIC>
7.772286288495854

> <JCHEM_POLAR_SURFACE_AREA>
90.28999999999999

> <JCHEM_REFRACTIVITY>
129.2681

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08099

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine

$$$$