Mrv2304 09082320242D          

 32 33  0  0  0  0            999 V2000
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    0.9393   -0.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT003308

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NCC1(CCCC1)C1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H39N3O.ClH/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6;/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31);1H

> <INCHI_KEY>
SDOOGTHIDFZUNM-UHFFFAOYSA-N

> <FORMULA>
C27H40ClN3O

> <MOLECULAR_WEIGHT>
458.09

> <EXACT_MASS>
457.2859906

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0092642783277557

> <JCHEM_AVERAGE_POLARIZABILITY>
50.696247280913084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2,6-bis(propan-2-yl)phenyl]-3-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)urea hydrochloride

> <JCHEM_LOGP>
6.880668301333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.673932311727041

> <JCHEM_PKA_STRONGEST_BASIC>
4.888573702152478

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
132.9417

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
pd-132301 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003308

> <NAME>
Nevanimibe hydrochloride

> <DRUG_DRUGBANK_ID>
DB16254

> <DRUG_NAME>
Nevanimibe

> <CAS_NUMBER>
133825-81-7

> <UNII>
TK694ZFS57

$$$$