UI3
  Mrv0541 02231216392D          

 24 26  0  0  0  0            999 V2000
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   -0.5869   -1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2710   -0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -0.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    0.5456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9994    1.8151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    1.8151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    2.4826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    3.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    2.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518    1.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB03046

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2C=CC(=CC2=C1C1=CN(N=C1)S(C)(=O)=O)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O3S/c1-23-14-6-5-10-3-4-11(16(17)18)7-13(10)15(14)12-8-19-20(9-12)24(2,21)22/h3-9H,1-2H3,(H3,17,18)

> <INCHI_KEY>
KQUXAFOLFXHVQN-UHFFFAOYSA-N

> <FORMULA>
C16H16N4O3S

> <MOLECULAR_WEIGHT>
344.388

> <EXACT_MASS>
344.094311088

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999452781107977

> <JCHEM_AVERAGE_POLARIZABILITY>
34.963447179517374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(1-methanesulfonyl-1H-pyrazol-4-yl)-7-methoxynaphthalene-2-carboximidamide

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.49177705666666655

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.26139249014804

> <JCHEM_POLAR_SURFACE_AREA>
111.06

> <JCHEM_REFRACTIVITY>
102.33879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03046

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03180

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide

$$$$