JTP
  Mrv0541 02241213482D          

 33 37  0  0  0  0            999 V2000
    5.8778   -2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152   -1.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -1.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -2.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -2.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778   -1.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315   -2.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241   -0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4 29  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 28  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 21  1  0  0  0  0
  9 28  2  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 27  1  0  0  0  0
 22 23  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
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08031

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(NC(=O)C1=CC=C2C(=C1)N1CCOC3=C(C=CC=C3)C1=C2C1CCCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)

> <INCHI_KEY>
LNQWELVSNCYKDU-UHFFFAOYSA-N

> <FORMULA>
C27H30N2O4

> <MOLECULAR_WEIGHT>
446.5381

> <EXACT_MASS>
446.220557458

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993887774324256

> <JCHEM_AVERAGE_POLARIZABILITY>
49.99760814314212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({18-cyclohexyl-8-oxa-11-azatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(18),2(7),3,5,12,14,16-heptaen-14-yl}formamido)-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.202533191000001

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.229940274648241

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7864705295754604

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3918574235868515

> <JCHEM_POLAR_SURFACE_AREA>
80.56

> <JCHEM_REFRACTIVITY>
127.00759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08031

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE

$$$$