445505
  -OEChem-10051720363D

 49 50  0     1  0  0  0  0  0999 V2000
    3.8017   -1.4821   -0.2987 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410   -1.7536    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -2.3434   -1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    2.4693    1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    0.9950   -0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -1.5443    2.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3707   -1.5794   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -1.7465   -2.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    3.8992   -0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    3.2220    1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.1355   -0.7627 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9340   -1.0249    0.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    1.1741    0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2623    2.3467   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    0.6508   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    2.1606   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    1.5101    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -1.4390    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231   -1.7045   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -1.1382    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.3684    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -1.6692   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -1.1029    1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -0.9270    0.2769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8134    0.4830    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -1.3311    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    1.5898   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -1.4448   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885    2.9632    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    0.8226    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.3304    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    2.2622    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    0.3563   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.3252   -2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    2.5348   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    2.6777   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -1.9521   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.9334    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6031    2.7043    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -1.9135   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -0.8632    2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6327   -1.6228    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251    0.7549    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    0.4678    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -0.7789   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0593    1.3599   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    1.6464   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7973   -1.9301   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792    4.7878   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5 17  2  0  0  0  0
  6 26  2  0  0  0  0
  7 28  1  0  0  0  0
  7 48  1  0  0  0  0
  8 28  2  0  0  0  0
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  9 49  1  0  0  0  0
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 14 16  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
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 18 19  2  0  0  0  0
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 22 40  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04503

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1

> <INCHI_KEY>
NDDOUBGQRWFVQM-QWHCGFSZSA-N

> <FORMULA>
C17H20N2O9S

> <MOLECULAR_WEIGHT>
428.414

> <EXACT_MASS>
428.088950938

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9994966688179123

> <JCHEM_AVERAGE_POLARIZABILITY>
40.20929344927824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2R)-2-carboxypyrrolidin-1-yl]sulfonyl}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.10972101466666594

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.95885106336476

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4008379972507896

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4605406461912034

> <JCHEM_POLAR_SURFACE_AREA>
178.37999999999997

> <JCHEM_REFRACTIVITY>
96.72419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$