FRA
  Mrv0541 02241213392D          

 34 37  0  0  0  0            999 V2000
    4.3434    1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    0.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    0.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.4595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2916    0.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5722    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -1.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -0.0301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7176   -0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    0.5533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1333   -0.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -0.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -2.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -3.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -3.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -0.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    0.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  1  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 33  1  1  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  6  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07784

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(CC[C@@]2([H])CC1)NC(=O)OCC(O)=O)C1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,16-17H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12-,16-,17+,21-/m1/s1

> <INCHI_KEY>
WBCOLMYVEBTZOA-OKRSVSQCSA-N

> <FORMULA>
C21H23N3O7

> <MOLECULAR_WEIGHT>
429.4232

> <EXACT_MASS>
429.153600105

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997039228042924

> <JCHEM_AVERAGE_POLARIZABILITY>
43.27194611696582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[(1S,2R,6R,7R)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0^{2,6}]undecan-1-yl]carbamoyl}oxy)acetic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.3975090803333326

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.60395152714264

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.472141419966294

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1452427878521692

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
106.00009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07784

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID

$$$$