Mrv0541 08221314202D          

 20 20  0  0  0  0            999 V2000
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   -3.4971   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4971    0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476    0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3537    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  0  0  0  0
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  8  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000630

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2.ClH/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14;/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3;1H

> <INCHI_KEY>
MTFCPNHRBINLRQ-UHFFFAOYSA-N

> <FORMULA>
C16H24ClNO2

> <MOLECULAR_WEIGHT>
297.82

> <EXACT_MASS>
297.149556724

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9986487247953649

> <JCHEM_AVERAGE_POLARIZABILITY>
30.02965007624868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(cyclohexylamino)propan-2-yl benzoate hydrochloride

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.8281649213333333

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.868668944072194

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
76.2407

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000630

> <NAME>
Hexylcaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00473

> <DRUG_NAME>
Hexylcaine

> <CAS_NUMBER>
532-76-3

> <UNII>
V00NQ7SDYI

$$$$