700
  Mrv0541 02231217092D          

 31 34  0  0  0  0            999 V2000
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   -1.9223   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -0.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0973    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    1.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    3.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    3.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -1.6784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -0.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -1.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -0.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  6  0  0  0
  8 31  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03744

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2)C(=O)N1CC(C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1

> <INCHI_KEY>
RONLONYAIBUEKT-IBGZPJMESA-N

> <FORMULA>
C22H20ClN3O4

> <MOLECULAR_WEIGHT>
425.865

> <EXACT_MASS>
425.11423385

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993002835666306

> <JCHEM_AVERAGE_POLARIZABILITY>
43.71752144993134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S)-2-[(5-chloro-1H-indol-2-yl)formamido]-3-phenylpropanoyl]azetidine-3-carboxylic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.50964164

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.080507438656381

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.845290329638393

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7803564037773814

> <JCHEM_POLAR_SURFACE_AREA>
102.5

> <JCHEM_REFRACTIVITY>
111.48690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03744

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00293

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate

$$$$