24788740
  -OEChem-10051722333D

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M  END
> <DATABASE_ID>
DB11743

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GRZXWCHAXNAUHY-NSISKUIASA-N/SDF?record_type=3d

> <SMILES>
[H][C@](CNC(C)C)(C(=O)N1CCN(CC1)C1=NC=NC2=C1[C@]([H])(C)C[C@@]2([H])O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1

> <INCHI_KEY>
GRZXWCHAXNAUHY-NSISKUIASA-N

> <FORMULA>
C24H32ClN5O2

> <MOLECULAR_WEIGHT>
457.996

> <EXACT_MASS>
457.224453

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.030962595919587

> <JCHEM_AVERAGE_POLARIZABILITY>
50.29404531290047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-[(propan-2-yl)amino]propan-1-one

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.9234866336666676

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.683991625397233

> <JCHEM_PKA_STRONGEST_BASIC>
9.488182160819962

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
127.75929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$