Mrv0541 02231216152D          

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    2.0367    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02505

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC1=CC=C(C=C1)C(=O)N(CC1=CC=C(C=C1)C1=CC=C(CC(=O)OC)C=C1)C1CCN(CC2=NC=CN2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)

> <INCHI_KEY>
JJVQUUYZGJWBPW-UHFFFAOYSA-N

> <FORMULA>
C37H44N4O3

> <MOLECULAR_WEIGHT>
592.7703

> <EXACT_MASS>
592.341341294

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2770857661494519

> <JCHEM_AVERAGE_POLARIZABILITY>
69.34985396046031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{4'-[(N-{1-[(1H-imidazol-2-yl)methyl]piperidin-4-yl}-1-(4-pentylphenyl)formamido)methyl]-[1,1'-biphenyl]-4-yl}acetate

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
6.424250788999999

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.618488696658446

> <JCHEM_PKA_STRONGEST_BASIC>
6.582304927724423

> <JCHEM_POLAR_SURFACE_AREA>
78.53

> <JCHEM_REFRACTIVITY>
176.54599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02505

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01851

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)

$$$$