24836813
  -OEChem-10051720593D

 49 52  0     0  0  0  0  0  0999 V2000
   -4.6982   -0.9876    2.3181 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -0.1095   -1.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -2.4470   -2.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -1.9806    0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -1.7722    1.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    0.1028   -0.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    0.9074    0.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    2.5973   -0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    1.7360    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    4.0850   -0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -0.8998   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -0.4649    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -2.2347   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -1.4305    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -3.2081   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -1.0965   -2.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    1.4390    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -2.7941    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    1.9819    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    1.3376   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.3921    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -0.8576    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -0.7564    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662    0.1893   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    2.8169    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    3.2348    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    4.2588   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -3.0344   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -1.5885    2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106    0.5834   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822    1.1444    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -4.2584   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -0.8769   -3.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -1.0226   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -3.5448    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.1501   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    0.5221    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    3.4200   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393    3.4181    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    5.2783   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -3.3965   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -2.6976   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -3.8581   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -2.4989    3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -1.4855    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -0.7624    3.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    0.4391   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    0.0237    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    1.6513   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  8 38  1  0  0  0  0
  9 19  2  0  0  0  0
  9 25  1  0  0  0  0
 10 25  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07250

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)

> <INCHI_KEY>
HMKLUOPMOJOUDZ-UHFFFAOYSA-N

> <FORMULA>
C20H19ClN4O5

> <MOLECULAR_WEIGHT>
430.842

> <EXACT_MASS>
430.104397445

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02273283017877547

> <JCHEM_AVERAGE_POLARIZABILITY>
42.33740854729366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-(5-chloro-2H-1,3-benzodioxol-4-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.9570949056666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.462595622921333

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.294988169433552

> <JCHEM_PKA_STRONGEST_BASIC>
4.36676059819744

> <JCHEM_POLAR_SURFACE_AREA>
95.99000000000001

> <JCHEM_REFRACTIVITY>
109.91549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$