440723
  -OEChem-12201913093D

 45 46  0     1  0  0  0  0  0999 V2000
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   -0.4154   -0.6967   -2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    2.1075   -0.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    0.0128   -1.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655   -3.3037   -0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    1.9545   -0.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204    3.1267    0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -0.8072   -0.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -1.8400    0.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    1.9735    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -1.7164    0.6499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7772    0.6369    1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    0.5455   -0.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5108   -2.1501   -0.0775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9219   -1.1421   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    2.0330    1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983    0.2180    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.8239   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -2.4565    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -1.9776    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -0.4731    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.0379   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    1.4733   -0.6927 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7132    2.2785   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -2.4823    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677    1.2173   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -3.1884   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    2.0741    2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    2.7814    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    2.3468    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    0.9373    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    0.1742    2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -0.7634    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.1794    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -2.5301    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -2.2486    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    2.3100   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.0830    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -0.2204    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -0.3530   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -0.5703   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    1.6837   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    2.9466   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.4559   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    2.4727   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 37  1  0  0  0  0
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 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03550

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1

> <INCHI_KEY>
MIFYHUACUWQUKT-GTQWGBSQSA-N

> <FORMULA>
C14H21N3O6S

> <MOLECULAR_WEIGHT>
359.398

> <EXACT_MASS>
359.115106109

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0055181601855465

> <JCHEM_AVERAGE_POLARIZABILITY>
35.636525661790614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(5S)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-3.3928282900377207

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6128224200088006

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.833583812484359

> <JCHEM_PKA_STRONGEST_BASIC>
9.22515956240441

> <JCHEM_POLAR_SURFACE_AREA>
150.03

> <JCHEM_REFRACTIVITY>
83.0509

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$