Mrv1909 05201914392D          

 26 29  0  0  0  0            999 V2000
    1.5663   -3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -2.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387   -4.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387   -4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676   -4.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532   -6.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677   -6.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -4.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
  2 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
 21 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 25  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14979

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC1=CC=C(\C=C\C(=O)NO)C=C1)CC12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O2/c1-24(14-17-4-2-16(3-5-17)6-7-21(25)23-26)15-22-11-18-8-19(12-22)10-20(9-18)13-22/h2-7,18-20,26H,8-15H2,1H3,(H,23,25)/b7-6+

> <INCHI_KEY>
WNIDBXBLQFPAJA-VOTSOKGWSA-N

> <FORMULA>
C22H30N2O2

> <MOLECULAR_WEIGHT>
354.494

> <EXACT_MASS>
354.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90838564209892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[4-({[(adamantan-1-yl)methyl](methyl)amino}methyl)phenyl]-N-hydroxyprop-2-enamide

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.000494978934739

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.087126865964267

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.230585067313536

> <JCHEM_PKA_STRONGEST_BASIC>
9.867217318782313

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
105.37389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14979

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Martinostat

$$$$