153909
  -OEChem-10051720203D

 44 45  0     0  0  0  0  0  0999 V2000
    2.5592    0.9456   -1.4659 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    0.5405   -2.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    1.8752   -0.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124    1.2073    1.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   -0.3703   -1.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    1.4192    1.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -2.7134    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    1.4984   -1.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    1.3959   -0.8597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    1.3192    0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211   -0.6889   -0.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -0.8044    0.6045 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -0.5317   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -0.4710    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -1.7483   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -1.6549    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    0.7743   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -2.9321   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -2.8854    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    0.7947    1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    0.6206   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    2.8523   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    0.5319    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -1.3461    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382    1.2109    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    2.4441    2.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -3.2834   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    2.3703   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -1.8203   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   -1.6321    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822   -3.8904   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -3.8072    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    3.1283   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    3.2897    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    3.2525   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7123    0.6313    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531    1.3104    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165    2.2090    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    2.3696    3.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    3.2608    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    2.6424    2.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -2.9130    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -3.0946   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -4.3662    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  2  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 21  2  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03656

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C)C1=NC(C)=NC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)

> <INCHI_KEY>
VLCQZHSMCYCDJL-UHFFFAOYSA-N

> <FORMULA>
C15H17N5O6S

> <MOLECULAR_WEIGHT>
395.39

> <EXACT_MASS>
395.089953991

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997407110546848

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32767685047294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]amino}sulfonyl)benzoate

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.9539944649999996

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4139181327811325

> <JCHEM_PKA_STRONGEST_BASIC>
-0.02691034840637896

> <JCHEM_POLAR_SURFACE_AREA>
140.68

> <JCHEM_REFRACTIVITY>
95.49799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$