ZYZ
  Mrv0541 02241214192D          

 25 25  0  0  0  0            999 V2000
   -3.0631    1.6608    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    0.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6494   -0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    1.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    2.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  2  0  0  0  0
  2  1  1  0  0  0  0
 15  3  1  6  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8 18  1  0  0  0  0
  8 16  1  0  0  0  0
  9  7  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13  4  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  1  0  0  0
 16  6  2  0  0  0  0
 17  3  1  0  0  0  0
 19 12  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08783

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=C(C[Se](O)=O)C=C1)(NC(=O)OC(C)(C)C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1

> <INCHI_KEY>
CEUSGDKNGCAEAX-ZDUSSCGKSA-N

> <FORMULA>
C16H23NO6Se

> <MOLECULAR_WEIGHT>
404.32

> <EXACT_MASS>
405.069059301

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999977889119754

> <JCHEM_AVERAGE_POLARIZABILITY>
36.31940979501815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]phenyl}methaneseleninic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.2506999999999993

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.021737043289999

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.500000000773068

> <JCHEM_PKA_STRONGEST_BASIC>
-7.248700423960344

> <JCHEM_POLAR_SURFACE_AREA>
101.93

> <JCHEM_REFRACTIVITY>
96.29810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08783

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid

$$$$