Mrv1652310211602052D          

 27 31  0  0  0  0            999 V2000
    1.5662   -2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -4.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.8960    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
    0.8517   -0.9111    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
    2.8344   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -0.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -2.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -3.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -4.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -4.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -4.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -3.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -4.9585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 16  1  0  0  0  0
 11 13  1  0  0  0  0
  9 15  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12764

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(C=C1)C12CC3CC(CC(C3)(C1)C(=O)NCC1=CC=NC=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)

> <INCHI_KEY>
CAOTVXGYTWCKQE-UHFFFAOYSA-N

> <FORMULA>
C23H25ClN2O

> <MOLECULAR_WEIGHT>
380.92

> <EXACT_MASS>
380.1655411

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.192095693801456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-N-[(pyridin-4-yl)methyl]adamantane-1-carboxamide

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.341206200333334

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.120974925780292

> <JCHEM_PKA_STRONGEST_BASIC>
5.020436630241021

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
106.93779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12764

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Opaganib

> <SYNONYMS>
4-Pyridinylmethyl 3(4-Chlorophenyl)Adamantine Carboxamide; 4-Pyridinylmethyl-3-(4-Chlorophenyl) Adamantine Carboxamide; ABC-294640; ABC294640; Opaganib; Yeliva

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