367
  Mrv0541 02241213082D          

 30 32  0  0  0  0            999 V2000
   -0.3688   -0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266   -0.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    0.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    0.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    0.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    3.2623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    2.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    3.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.6748    0.0000 O   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
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07022

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC2=C(NC(=O)C3=CC=CC(=C3)S(=O)(=O)OCCCO)C=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)

> <INCHI_KEY>
PXERBGNIBOFZOW-UHFFFAOYSA-N

> <FORMULA>
C21H21N3O5S

> <MOLECULAR_WEIGHT>
427.474

> <EXACT_MASS>
427.120191487

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999423788980745

> <JCHEM_AVERAGE_POLARIZABILITY>
44.97357436874055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(7-carbamimidoylnaphthalen-1-yl)-3-[(3-hydroxypropoxy)sulfonyl]benzamide

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.9038010190000003

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.903517164532648

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.10981975901106

> <JCHEM_PKA_STRONGEST_BASIC>
11.239986298356099

> <JCHEM_POLAR_SURFACE_AREA>
142.57

> <JCHEM_REFRACTIVITY>
125.97669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07022

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate

$$$$