Mrv0541 05031422052D          

 38 41  0  0  1  0            999 V2000
    5.4957    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.0771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 16  1  1  1  0  0  0
 16 13  1  0  0  0  0
 17  2  1  6  0  0  0
 17 12  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 10  1  0  0  0  0
 22 15  2  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 23 21  2  0  0  0  0
 24 11  2  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 23  1  0  0  0  0
 29 19  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30 27  1  0  0  0  0
 31  5  1  0  0  0  0
 31 15  1  0  0  0  0
 31 24  1  0  0  0  0
 32 12  1  0  0  0  0
 32 14  1  0  0  0  0
 32 16  1  0  0  0  0
 33 13  1  0  0  0  0
 33 17  1  0  0  0  0
 33 26  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  2  0  0  0  0
 36 27  2  0  0  0  0
 16 37  1  6  0  0  0
 17 38  1  1  0  0  0
M  END
> <DATABASE_ID>
DB05412

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CN(C(=O)C2=C(Cl)C=C3N(C)C=C(C(=O)C(=O)N(C)C)C3=C2)[C@]([H])(C)CN1CC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1

> <INCHI_KEY>
ZMELOYOKMZBMRB-DLBZAZTESA-N

> <FORMULA>
C27H30ClFN4O3

> <MOLECULAR_WEIGHT>
513.004

> <EXACT_MASS>
512.199046758

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2359516794539381

> <JCHEM_AVERAGE_POLARIZABILITY>
54.446092837016586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methyl-1H-indol-3-yl}-N,N-dimethyl-2-oxoacetamide

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.90281684

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.489702248037929

> <JCHEM_POLAR_SURFACE_AREA>
65.86

> <JCHEM_REFRACTIVITY>
139.24779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05412

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Talmapimod

> <SYNONYMS>
Talmapimod

$$$$