6540268
  -OEChem-10051721123D

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M  END
> <DATABASE_ID>
DB07974

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N1CCC(CC1)NC(=O)C1=CC2=C(C=CC=C2)N1CC(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)

> <INCHI_KEY>
BDLMBQRBNPDCSS-UHFFFAOYSA-N

> <FORMULA>
C25H29ClN4O2

> <MOLECULAR_WEIGHT>
452.976

> <EXACT_MASS>
452.197903899

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9929350416095759

> <JCHEM_AVERAGE_POLARIZABILITY>
48.523450418590166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(4-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.606520346999999

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.981076241661496

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.290607929923517

> <JCHEM_PKA_STRONGEST_BASIC>
9.147842450751188

> <JCHEM_POLAR_SURFACE_AREA>
66.37

> <JCHEM_REFRACTIVITY>
129.679

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$