11963546
  -OEChem-10051721143D

 62 65  0     1  0  0  0  0  0999 V2000
    0.0781    5.1434    0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    0.6013    0.4579 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.6334   -1.1597   -1.4708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    0.2411    0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    0.6564    2.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7537   -0.1791   -1.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    0.3715    0.9123 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1590   -0.3292    2.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -1.6017    2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.2527    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -1.3334    1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    1.7060   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -0.3300   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -0.0893    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.8989    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -2.2118    2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -0.9578    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -2.0215    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -1.3271   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389    0.0305   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    4.0802   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   -0.7497    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -1.9693   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -0.6116   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -1.3259   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897   -1.6115   -2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    0.0319    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -2.1953   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    6.2704   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512   -0.3757   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -1.3992   -2.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    1.3640    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    0.3570    3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860   -0.5587    2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -2.3863    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -1.9722    3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    1.3930   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.0285   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    0.7268   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    2.6290    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    3.2247    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -3.0491    2.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -2.7108    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -1.6356   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    0.8061    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784    3.7858   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621    4.4122   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -2.7483   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785   -0.3335   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -2.1117   -2.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -2.7915   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -2.9326   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    6.6526   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    7.0543   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    6.0093   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -0.6680   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -2.0761   -3.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -0.8574   -3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    0.9413    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    1.2131    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4043    0.4013   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
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 31 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08099

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UOYVKYJWAXJTTE-NRFANRHFSA-N/SDF?record_type=3d

> <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

$$$$