164509
  -OEChem-10051720453D

 44 47  0     1  0  0  0  0  0999 V2000
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   -1.9004    3.4246    1.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -4.0099    1.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -2.4213    0.1172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.8672    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641    1.6193   -0.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -2.3978   -1.0860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4822   -1.1100   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.1045   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    0.3607   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -0.5736   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -3.6117   -1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    0.9783   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    1.4686    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    2.0668   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    2.3039    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.0015   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -3.2551    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    3.8679    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    1.1836   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383   -0.6495    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -3.1789    2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    1.7218   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -0.1113    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636    1.0744   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -2.4927   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -1.0950   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -1.0724   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -4.5486   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -3.6285   -2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -3.5966   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678    0.8071   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    1.6670    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    3.9065    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    4.8775    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    1.6993   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -1.5690    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -2.1420    2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -3.5992    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -3.7572    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    2.6434   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318   -0.6238    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    1.1489    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    2.4778   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  6 43  1  0  0  0  0
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 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04982

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]1CC2=CC3=C(OCO3)C=C2C(=NN1C(C)=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1

> <INCHI_KEY>
JACAAXNEHGBPOQ-LLVKDONJSA-N

> <FORMULA>
C19H19N3O3

> <MOLECULAR_WEIGHT>
337.3725

> <EXACT_MASS>
337.142641489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002388641106454052

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33976454001521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(13R)-10-(4-aminophenyl)-13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0^{3,7}]tetradeca-1,3(7),8,10-tetraen-12-yl]ethan-1-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.330258108333333

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.3820639367452583

> <JCHEM_POLAR_SURFACE_AREA>
77.15

> <JCHEM_REFRACTIVITY>
94.64890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$