MO9
  Mrv0541 02241213552D          

 32 33  0  0  0  0            999 V2000
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   -2.1396    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -0.5077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5608    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    0.4278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2908    0.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08195

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CS(=O)(=O)CC1=C(OC(F)F)C=CC=C1)(OC(=O)N1CCOCC1)C(=O)NCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1

> <INCHI_KEY>
YKWHKILAGONYKL-HNNXBMFYSA-N

> <FORMULA>
C18H21F2N3O7S

> <MOLECULAR_WEIGHT>
461.437

> <EXACT_MASS>
461.106827141

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.172125166199825e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87893166382606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1-[(cyanomethyl)carbamoyl]-2-{[2-(difluoromethoxy)phenyl]methanesulfonyl}ethyl morpholine-4-carboxylate

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-0.21409844533333333

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.463447618132395

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.209538418230395

> <JCHEM_PKA_STRONGEST_BASIC>
-4.099520031353088

> <JCHEM_POLAR_SURFACE_AREA>
135.03

> <JCHEM_REFRACTIVITY>
101.63920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08195

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE

$$$$