1BH
  Mrv0541 02241213032D          

 38 40  0  0  0  0            999 V2000
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   -2.6254    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6723   -2.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -1.3289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5008   -1.8810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0543    1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543    3.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    0.4630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    0.8755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1964    1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -0.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    0.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    0.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5382    1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -0.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -3.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688    2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    1.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -2.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    1.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    0.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
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  2 34  2  0  0  0  0
  3  5  2  0  0  0  0
  7  4  1  6  0  0  0
 18  5  1  1  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  1  0  0  0
  6 22  1  0  0  0  0
  6 35  1  6  0  0  0
  7 29  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 32  2  0  0  0  0
 10 33  1  0  0  0  0
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 12 13  1  1  0  0  0
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 14 15  2  0  0  0  0
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 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  6  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06886

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(O)[C@]([H])(CC1=CC=CC=C1)NC(=O)[C@]1([H])CCCN1C(=O)[C@]([H])(C)NC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1

> <INCHI_KEY>
MACLRJNEKXUAJK-YDLSIGKMSA-N

> <FORMULA>
C26H33N3O5

> <MOLECULAR_WEIGHT>
467.5573

> <EXACT_MASS>
467.242021181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.714523890026667e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
50.607087828339026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(2S)-1-[(2S)-2-{[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.536153979

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.841879660428317

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.287801019702503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.845797318003351

> <JCHEM_POLAR_SURFACE_AREA>
107.97

> <JCHEM_REFRACTIVITY>
127.63160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06886

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL

$$$$