6436090
  -OEChem-09242016363D

 52 55  0     1  0  0  0  0  0999 V2000
    4.1444    0.1100   -0.8406 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -0.9295    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    0.3385   -2.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835    0.2453   -0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    2.0942    2.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -0.7624   -1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    1.0484    0.3967 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3758    2.2165   -0.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    3.5237   -1.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -1.5208   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683   -1.7173    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    0.7011    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -0.5911    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -2.5594   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    2.4687    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -3.0188    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    1.7454    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -3.8426   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -4.0718    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -0.9769   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    3.2152   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.3590    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    3.7943    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -1.4771   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -1.8403   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    4.7765    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    4.4826   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    5.1331   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711   -2.4789    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892   -1.5338   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905   -2.8203    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086   -1.8752   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8094   -2.5185    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333   -2.3863   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092    2.5481    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    2.8955    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    3.0535   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -3.2340    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -4.6618   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -5.0717    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    1.8194   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -1.5065    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    3.5719    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -1.2895   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873    5.2644    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    4.7241   -2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    5.8960   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -2.7522    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713   -1.0313   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0246   -3.3257    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3020   -1.6401   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8365   -2.7854    0.4692 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  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 41  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
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 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 33  2  0  0  0  0
 31 50  1  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15883

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(C(=O)NC2=CC=CC=N2)=C(OC(=O)\C=C\C2=CC=CC=C2)C2=C(C=CC=C2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H19N3O5S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17/h2-16H,1H3,(H,25,26,29)/b15-14+

> <INCHI_KEY>
GPUVGQIASQNZET-CCEZHUSRSA-N

> <FORMULA>
C24H19N3O5S

> <MOLECULAR_WEIGHT>
461.49

> <EXACT_MASS>
461.104541898

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008821441092063582

> <JCHEM_AVERAGE_POLARIZABILITY>
46.246767455536315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,1-dioxo-3-[(pyridin-2-yl)carbamoyl]-2H-1lambda6,2-benzothiazin-4-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.4920544726666662

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.59806368563037

> <JCHEM_PKA_STRONGEST_BASIC>
3.9581802476985284

> <JCHEM_POLAR_SURFACE_AREA>
105.67

> <JCHEM_REFRACTIVITY>
126.61120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$