121750
  -OEChem-10051721263D

 42 43  0     0  0  0  0  0  0999 V2000
    4.9323    2.9409    0.1329 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -3.1965   -0.2162 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8525   -2.0274   -0.4577 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.7334   -0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.5691    0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710    0.2406   -0.2728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364   -1.5125    0.4157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759    0.5480   -0.5199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    2.2221   -1.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8960   -1.1072    0.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -1.0905    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -1.1596    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -2.1082   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656    1.4557    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    0.9877   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    2.0373    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876   -0.7081    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    0.9555    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    0.7369    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    1.2453    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -0.6332    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -1.5040   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033    0.3747   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808   -1.0001   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -0.3884    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -2.1198    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -1.1250    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -2.0742   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -1.9134   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -3.1303   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    2.2906    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766    0.8744    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    2.6466    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    2.7143   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    0.2914    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.4057   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    2.5370   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307    2.8349   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1297   -2.0112    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6624   -0.5079   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -1.0871    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    0.7697   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 17  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08734

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)

> <INCHI_KEY>
MJZJYWCQPMNPRM-UHFFFAOYSA-N

> <FORMULA>
C14H18Cl3N5O2

> <MOLECULAR_WEIGHT>
394.684

> <EXACT_MASS>
393.052607966

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6118181967664186

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00096396859699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.799528057666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.122904524762486

> <JCHEM_PKA_STRONGEST_BASIC>
7.268253501920432

> <JCHEM_POLAR_SURFACE_AREA>
98.46

> <JCHEM_REFRACTIVITY>
94.3205

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$