118467751
  -OEChem-12152013033D

 50 53  0     0  0  0  0  0  0999 V2000
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    0.2442    1.8179    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    3.9871    0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -4.3956   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -3.3322   -0.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4813   -0.2063    0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    1.6783    0.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -0.4003    1.7290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649   -0.0856   -1.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    2.9491   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    0.6200    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    0.5048    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -0.5140    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    2.9384    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -0.4112    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -1.9110   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -0.7779   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -1.7795    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.0842   -1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    4.1607    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -0.2786   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -0.2126   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.4688    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    1.5570    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -0.2684    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -0.1816   -2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -0.0651   -2.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -4.0402    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728   -0.4734    3.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -0.9064   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -2.6598    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7599    4.1807    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    5.1092    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    4.1059    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    2.2366   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    3.9961   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.5745    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    1.1009   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    0.9504    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    2.5365    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -0.1935   -2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2621   -0.0142   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    0.0323   -3.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -5.0324    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -3.3400    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -4.0891    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3333    0.3562    3.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
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 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16054

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=C(C2=C(NC=C2)C1=O)C1=C2OC(C)(C)C(=O)N(C)C2=CC(=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3

> <INCHI_KEY>
VZSAMEOETVNDQH-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O5S

> <MOLECULAR_WEIGHT>
415.46

> <EXACT_MASS>
415.120191962

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8775100589342e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
42.45091981687629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methanesulfonyl-2,2,4-trimethyl-8-{6-methyl-7-oxo-1H,6H,7H-pyrrolo[2,3-c]pyridin-4-yl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
0.468262470666667

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.204592755278618

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.541076157657908

> <JCHEM_PKA_STRONGEST_BASIC>
-4.926504013784452

> <JCHEM_POLAR_SURFACE_AREA>
99.78

> <JCHEM_REFRACTIVITY>
117.61529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$