C4P
  Mrv0541 02231217192D          

 34 36  0  0  0  0            999 V2000
   -1.9028   -0.3589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    0.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -0.3589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -1.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.0536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4739   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -1.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -0.3589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9550   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -1.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -0.3589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    2.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -0.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -0.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 10  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 33  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  6  0  0  0
 15 16  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03984

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CSCC1=CC=CC=C1)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)N1CCOCC1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1

> <INCHI_KEY>
MWTQNXVXPLTHJB-YADHBBJMSA-N

> <FORMULA>
C24H29N3O4S

> <MOLECULAR_WEIGHT>
455.57

> <EXACT_MASS>
455.187877121

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0763397779983995e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
48.7145235642884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(2R)-1-(benzylsulfanyl)-3-oxopropan-2-yl]-2-[(morpholine-4-carbonyl)amino]-3-phenylpropanamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.1528888846666656

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.919612309536406

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.685053436657123

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0254012198867257

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
125.51580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03984

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00813

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide

$$$$