RRS
  Mrv0541 02241214072D          

 35 37  0  0  0  0            999 V2000
   -1.4926   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -2.3443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -3.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -1.9318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0637   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -0.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -0.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    0.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5546   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    2.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    1.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -1.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  1  0  0  0
  6 34  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 35  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 27  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08489

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]1([H])CC2=CN(CCCCCCNC1=O)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1

> <INCHI_KEY>
GCBPAPVOMPJQHK-NQIIRXRSSA-N

> <FORMULA>
C25H36N4O4

> <MOLECULAR_WEIGHT>
456.5777

> <EXACT_MASS>
456.27365566

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012451426401409654

> <JCHEM_AVERAGE_POLARIZABILITY>
50.07337759374333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N'-hydroxy-2-(2-methylpropyl)-N-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13(18),14,16-tetraen-10-yl]butanediamide

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.6644490739999998

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.90591918642537

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899384089106581

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1638233951336205

> <JCHEM_POLAR_SURFACE_AREA>
112.46000000000001

> <JCHEM_REFRACTIVITY>
126.8104

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08489

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE

$$$$