ICL
  Mrv0541 02241213452D          

 25 25  0  0  0  0            999 V2000
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   -1.5535   -2.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -2.3830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1458   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB07956

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](NC(=O)OC(C)(C)C)(C(C)C)C(=O)NC1=CC=CC(Cl)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1

> <INCHI_KEY>
GBHYPZDGTWSQFR-AWEZNQCLSA-N

> <FORMULA>
C17H23ClN2O4

> <MOLECULAR_WEIGHT>
354.829

> <EXACT_MASS>
354.134634941

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.940462281641211e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
35.674798105589886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
4.201730211999999

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.314126842545802

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.360879917676654

> <JCHEM_PKA_STRONGEST_BASIC>
-6.206672216499345

> <JCHEM_POLAR_SURFACE_AREA>
84.50000000000001

> <JCHEM_REFRACTIVITY>
94.03200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07956

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

$$$$