40466903
  -OEChem-10051722343D

 56 57  0     1  0  0  0  0  0999 V2000
    1.3285    2.0351   -0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -2.7744    0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -1.6540   -0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -2.4235   -1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    1.9595   -0.4775 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3238    3.4900    0.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    0.2419   -1.2295 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0124    0.4387    0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939   -0.8576    0.7516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.0657   -1.3762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9597   -0.5666   -0.1388 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7866    1.2168    1.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2604    0.0971    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.9465   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    0.2445    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -0.8039   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    0.4327   -2.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.1652   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -2.0094   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    2.3311    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -1.9603    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793    0.8092   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.0307    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    2.1843   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -4.1743    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181    0.6273    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    2.7809    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068    2.0023    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -4.8754    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.9920   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    1.2416   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    0.0010   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -0.5458    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    1.6289    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    1.1145    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -0.4403    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127    0.6411    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -0.1446    2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    1.4752   -3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    0.3182   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -0.2049   -3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -0.8476   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    0.7066   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -1.5706    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -2.6794    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630   -2.4543    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5175   -1.0412    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148    2.8016   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -4.3260   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -4.5784   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1819   -5.9501    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
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 15 37  1  0  0  0  0
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 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 48  1  0  0  0  0
 25 29  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <DATABASE_ID>
DB11783

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KLZWOWYOHUKJIG-BPUTZDHNSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(=O)OCC)C(=O)N1C(=O)N(C)C[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1

> <INCHI_KEY>
KLZWOWYOHUKJIG-BPUTZDHNSA-N

> <FORMULA>
C20H27N3O6

> <MOLECULAR_WEIGHT>
405.4449

> <EXACT_MASS>
405.189985611

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9838555935731744

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35965859146222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-3-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
-0.23491832682730182

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4940400167105743

> <JCHEM_PKA_STRONGEST_BASIC>
5.215013210350458

> <JCHEM_POLAR_SURFACE_AREA>
116.24999999999999

> <JCHEM_REFRACTIVITY>
103.20389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$