9832687
  -OEChem-10051722393D

 47 50  0     0  0  0  0  0  0999 V2000
    0.7241   -5.0503   -0.0097 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501    1.3842   -0.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107   -5.5614   -1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -5.5744    1.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    2.8904    0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    3.1390   -0.0285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    3.9162    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    0.8879   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    1.9222   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    1.5396    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -0.5380   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    1.7829   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -3.3141   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -1.2379   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -1.2294    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -2.6249   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -2.6164    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    1.1541    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    1.7212    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    1.7112   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    2.0999    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    1.5866    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    1.5766   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966    1.5144   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -5.3079   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069    3.5103    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7872    0.6948    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406    0.0233    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -0.7158   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -0.7006    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229   -3.1468   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -3.1325    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.1040    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    1.7816    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    1.7575   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258    1.8836    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    1.5698    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    1.5205   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -6.3843   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -4.8578    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -4.8568   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    4.2626    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1446   -0.0891    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0497    1.4139    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5617   -0.5075    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7219    0.7622   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7955   -0.6893   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
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 17 32  1  0  0  0  0
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 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
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 21 26  1  0  0  0  0
 21 36  1  0  0  0  0
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 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12009

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=C(C=C1)C1=NN2N=CC=CC2=C1C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3

> <INCHI_KEY>
NXMZBNYLCVTRGB-UHFFFAOYSA-N

> <FORMULA>
C21H19N3O3S

> <MOLECULAR_WEIGHT>
393.46

> <EXACT_MASS>
393.114712658

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.87798891557517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-ethoxyphenyl)-3-(4-methanesulfonylphenyl)pyrazolo[1,5-b]pyridazine

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.4472291533333337

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.68809943373891

> <JCHEM_PKA_STRONGEST_BASIC>
0.9772355557315312

> <JCHEM_POLAR_SURFACE_AREA>
73.56

> <JCHEM_REFRACTIVITY>
120.0223

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-ethoxyphenyl)-3-(4-methanesulfonylphenyl)pyrazolo[1,5-b]pyridazine

> <JCHEM_VEBER_RULE>
0

$$$$