70701426
  -OEChem-09152318253D

 49 52  0     0  0  0  0  0  0999 V2000
    3.5762   -2.8528   -0.1951 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.7351    1.9108 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -4.1710    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -2.6978   -1.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -1.3153   -1.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3086   -0.6059   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -0.6883    0.3210 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722   -1.8061    0.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    0.1422   -0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -2.2117   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    0.3250   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -1.2008    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    0.6887   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -2.6934    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.2244   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -2.1880    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.7190   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589   -0.1496   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321   -0.3701    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    1.8802    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    2.0363    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    1.5217   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537    0.2037   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069    2.2334    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779    1.3951    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    3.4132    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    2.4191   -1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    4.2795   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    3.7911   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987   -0.1701    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -0.0093   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    1.2245   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -1.0699    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -3.4563    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -0.8516   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -2.5703    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    0.0435   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -2.0853    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    2.5428    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    3.1610    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4549    1.7339    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    3.8016    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    2.0480   -2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    5.3489    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    4.4800   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -1.7608   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8905    0.7650   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649   -0.1077    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3171   -0.9328   -0.2634 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  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  5 18  1  0  0  0  0
  5 46  1  0  0  0  0
  6 23  1  0  0  0  0
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 18 23  1  0  0  0  0
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 27 29  1  0  0  0  0
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 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18307

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC(CNC2=CC=C(C=C2)S(=O)(=O)NC2=NC3=CC=CC=C3S2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)

> <INCHI_KEY>
OWHBVKBNNRYMIN-UHFFFAOYSA-N

> <FORMULA>
C21H19N3O4S2

> <MOLECULAR_WEIGHT>
441.52

> <EXACT_MASS>
441.081698452

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4718940365599875

> <JCHEM_AVERAGE_POLARIZABILITY>
44.893586500815005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide

> <JCHEM_LOGP>
4.021401711666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.690586308708959

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.685337684253286

> <JCHEM_PKA_STRONGEST_BASIC>
2.3690954700798907

> <JCHEM_POLAR_SURFACE_AREA>
100.55

> <JCHEM_REFRACTIVITY>
116.68469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$