5388928
  -OEChem-10051720273D

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   -5.1191   -0.8280   -1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.4802   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    1.2320    1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124    0.2563    0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    0.9136   -0.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -0.8456    0.7413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7475   -0.1972    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    1.2180    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.5458    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.0580   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919   -1.4417   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    1.3088   -0.9377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6258    1.8111   -2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    0.9059    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491    0.4251    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -0.0582    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -1.4205    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202    0.8604    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -1.8700    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6559    0.4108   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421   -0.9544   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -1.5965    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914   -0.7223    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998   -0.1478    2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    1.9320    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7723    1.2195    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544    2.2354   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3209    2.0955   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375    2.6870   -2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    2.0918   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6022    0.5762   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4366   -3.1719   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7646   -0.2535    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -2.1426    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    1.9258    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153   -2.9329    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    1.1236   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9042   -1.3044   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
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 23 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04033

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1

> <INCHI_KEY>
RSSOZTMMMIWOJB-AAEUAGOBSA-N

> <FORMULA>
C16H20N2O5

> <MOLECULAR_WEIGHT>
320.3404

> <EXACT_MASS>
320.13722176

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995768812695268

> <JCHEM_AVERAGE_POLARIZABILITY>
32.819456417834076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.320046122

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.45103118808026

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6270093740791585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.425919783463403

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
81.16380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$