6435415
  -OEChem-09111815023D

 50 50  0     1  0  0  0  0  0999 V2000
    3.8572    0.6144   -0.4441 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -0.4948    1.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    1.9873    2.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    2.3500    1.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -2.9258   -0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -2.6639    1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    0.5606   -0.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -1.5281    1.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -2.2699   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -1.8210   -0.2599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5097   -2.9492    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711   -3.0203   -2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -1.4146   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -0.5192    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    1.8416    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    2.8959   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    2.8907   -1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    2.0885    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    3.5243   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    2.8150   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    1.3952   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.1436    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.1752    0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0204   -2.3249    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -2.0985   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -2.7891    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -3.9473    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -3.6803   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -3.6433   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -2.3279   -3.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -0.9693   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -2.0027   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -0.5988   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    0.3875   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    3.8801    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    3.4829   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165    1.8939   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    4.5670   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    3.5613   -2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    3.4110   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    2.8283    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    1.4282   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.7731   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    2.1475    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    0.0383    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    0.9438    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -1.0717   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -0.7719    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -2.3469    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -3.6534   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 44  1  0  0  0  0
  4 18  2  0  0  0  0
  5 24  1  0  0  0  0
  5 50  1  0  0  0  0
  6 24  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8 23  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01597

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSC[C@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1

> <INCHI_KEY>
DHSUYTOATWAVLW-WFVMDLQDSA-N

> <FORMULA>
C16H26N2O5S

> <MOLECULAR_WEIGHT>
358.453

> <EXACT_MASS>
358.156242642

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28482513768614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-{[(1S)-2,2-dimethylcyclopropyl]formamido}hept-2-enoic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-1.2655645198615506

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.188113909835283

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5284803772377016

> <JCHEM_PKA_STRONGEST_BASIC>
9.142241141228936

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
92.85069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cilastatin

> <JCHEM_VEBER_RULE>
0

$$$$