T10
  Mrv0541 02231215472D          

 36 38  0  0  0  0            999 V2000
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   -1.2610   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -0.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2518    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    0.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -0.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    0.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7205    0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610    1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -0.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    0.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -0.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -2.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -0.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    0.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  1  0  0  0
  5 35  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  1  0  0  0
 16 36  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01871

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1

> <INCHI_KEY>
OACUXIVGLLCILS-ZEQRLZLVSA-N

> <FORMULA>
C27H28N2O5

> <MOLECULAR_WEIGHT>
460.5216

> <EXACT_MASS>
460.199822016

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3388814155315512e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
48.97327255833997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.872410756333333

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.515354798310284

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.53580750411405

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3124798843799916

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
127.96600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01871

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02989

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester

$$$$