Mrv1909 12152018052D          

 35 37  0  0  1  0            999 V2000
    2.1434   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9908    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7755    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7755    1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9908    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -1.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -2.4823    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
 24 28  1  0  0  0  0
 14 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16112

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(O)=C(O)C=C1C(=O)OC[C@H](CNC(C)(C)CNC(=O)C1CCOC1)OC(=O)C1(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N2O8/c1-15-9-19(28)20(29)10-18(15)22(31)34-13-17(35-23(32)25(4)6-7-25)11-27-24(2,3)14-26-21(30)16-5-8-33-12-16/h9-10,16-17,27-29H,5-8,11-14H2,1-4H3,(H,26,30)/t16?,17-/m0/s1

> <INCHI_KEY>
ANXXSWNMHQHOQC-DJNXLDHESA-N

> <FORMULA>
C25H36N2O8

> <MOLECULAR_WEIGHT>
492.569

> <EXACT_MASS>
492.247166127

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9441903218274834

> <JCHEM_AVERAGE_POLARIZABILITY>
51.755820241153444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-({2-methyl-1-[(oxolan-3-yl)formamido]propan-2-yl}amino)-2-(1-methylcyclopropanecarbonyloxy)propyl 4,5-dihydroxy-2-methylbenzoate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.9126165035137361

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.570919262483873

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.016608912965024

> <JCHEM_PKA_STRONGEST_BASIC>
8.414577606196023

> <JCHEM_POLAR_SURFACE_AREA>
143.42000000000002

> <JCHEM_REFRACTIVITY>
127.27119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16112

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OT-730

$$$$