A94
  Mrv0541 02241213212D          

 27 29  0  0  0  0            999 V2000
   -3.8625   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -0.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   -1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    0.5460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -0.5526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -1.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    0.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    2.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    1.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949    0.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 11 13  2  0  0  0  0
 14 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07325

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(N)=NC(CNS(=O)(=O)C2=CC(N\C=C3/CCOC3=O)=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+

> <INCHI_KEY>
VCOKUBHAJVTVNG-FMIVXFBMSA-N

> <FORMULA>
C17H19N5O4S

> <MOLECULAR_WEIGHT>
389.429

> <EXACT_MASS>
389.115774811

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008332534048477419

> <JCHEM_AVERAGE_POLARIZABILITY>
39.628161213028775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-({[(3E)-2-oxooxolan-3-ylidene]methyl}amino)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.3714534350000003

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.93065124263193

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694920412096407

> <JCHEM_PKA_STRONGEST_BASIC>
4.019434496366827

> <JCHEM_POLAR_SURFACE_AREA>
136.3

> <JCHEM_REFRACTIVITY>
101.70139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07325

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE

$$$$