AXA
  Mrv0541 02241213242D          

 34 38  0  0  0  0            999 V2000
    2.1498    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    2.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    3.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    3.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059    2.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -1.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -2.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -0.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    0.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -2.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -2.5337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -2.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423   -0.6511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9874    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    0.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    1.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 34  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07397

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC(N)=O)CCCC2=C1C1=C(S2)N=C(NC1=O)C(=O)NCC1=CC=C2OCC(=O)NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N5O5S/c23-15(28)7-11-2-1-3-14-17(11)18-20(30)26-19(27-22(18)33-14)21(31)24-8-10-4-5-13-12(6-10)25-16(29)9-32-13/h4-6,11H,1-3,7-9H2,(H2,23,28)(H,24,31)(H,25,29)(H,26,27,30)/t11-/m0/s1

> <INCHI_KEY>
ITADELAVAWJACR-NSHDSACASA-N

> <FORMULA>
C22H21N5O5S

> <MOLECULAR_WEIGHT>
467.498

> <EXACT_MASS>
467.126339497

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.27192268674061904

> <JCHEM_AVERAGE_POLARIZABILITY>
47.153318157418965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-triene-5-carboxamide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.7911442733333338

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.586491298636714

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4277942423032846

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9826745608260119

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
121.60659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07397

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide

$$$$