23629645
  -OEChem-10051721083D

 59 62  0     1  0  0  0  0  0999 V2000
    4.6789    3.3528   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984    1.7220   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -3.3764    0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -1.1270    0.1819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -2.9246   -0.7367 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.1424   -0.3679   -0.3341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756    0.5252    1.5367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805    2.7161    0.8999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    3.2313   -0.8334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    1.4812   -1.9089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818    4.9375    0.2564 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    1.4726    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434    0.1730    1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    1.2359    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -0.9515    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    0.0706   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    2.1698   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -2.3731    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -2.5169    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -2.2653    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -2.9034   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555   -2.7875   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -2.4009    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113   -3.0388   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    4.1257   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -2.6792    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -3.3261   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -1.2105    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   -0.7860    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099    0.9428   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323    1.4078    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    1.9088   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    3.5620    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    2.1450    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192    0.3317    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481   -0.1517    2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116    2.1341    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    1.0005    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.8785    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -0.7374   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    0.3145   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.1067   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.9608    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -3.1008   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -2.1846    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -3.3429   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    4.3979   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3062    3.5674   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    5.0407   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -3.1649    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -3.1403    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -4.3292   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -2.6134   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -3.3600   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -1.4593    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410    0.5543   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    2.1986   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    5.6107   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559    5.2332    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  2  0  0  0  0
  7 29  1  0  0  0  0
  7 31  2  0  0  0  0
  8 31  1  0  0  0  0
  8 33  2  0  0  0  0
  9 32  2  0  0  0  0
  9 33  1  0  0  0  0
 10 32  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 33  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
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 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
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 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
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 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07765

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1CCN(CC1)C(=O)C1=CC=C(C=C1)N(C)CC1=NC2=C(N)N=C(N)N=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)

> <INCHI_KEY>
UKCFUFHREWUXJJ-UHFFFAOYSA-N

> <FORMULA>
C22H26N8O3

> <MOLECULAR_WEIGHT>
450.4936

> <EXACT_MASS>
450.212786738

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.926353920417464e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
47.889940341358795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)piperidine-4-carboxylate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.7469502013333338

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.65796136426223

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.865532004674499

> <JCHEM_PKA_STRONGEST_BASIC>
1.815327198815156

> <JCHEM_POLAR_SURFACE_AREA>
153.45

> <JCHEM_REFRACTIVITY>
125.8896

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$