33478
  -OEChem-10051719383D

 61 63  0     1  0  0  0  0  0999 V2000
    1.1522    0.2200    1.1017 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -3.1311   -1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -0.8749   -1.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -2.2177    0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -1.4205    1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -0.6147   -0.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    1.4058   -1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -1.9135    0.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -1.7025   -0.2534 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939   -0.8154    0.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   -1.6030    1.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6454    0.3683    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -0.8608   -0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0091   -2.4101    0.3383 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8261   -2.6395   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    1.6744   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    0.3832    1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -1.4120   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342   -1.2585    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -0.5284   -0.3456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3770   -1.3056   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    0.9564   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810    1.3373    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    1.4692   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221    1.8108    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    0.7453   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6922    0.7877    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047    0.9767    1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092    2.8674    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    2.8365   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    3.1781    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    3.6909   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -2.0167    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -0.6487   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -3.3454    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093    2.5485    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    1.7180   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    1.7768   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.2203    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.5032    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.5405    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.5136   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730   -0.9359   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589   -2.3811   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135   -1.1386   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630   -1.8208    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171   -0.3990   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    0.8146   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444    1.4418    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0200    0.9910   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7333   -0.2977    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4194    1.2398    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591    1.4157    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921   -0.1071    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885    1.3448    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9920    3.3225    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6383    3.1667   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145    3.2998    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    3.2356   -2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    3.8432    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    4.7552   -0.5398 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 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  7 26  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 42  1  0  0  0  0
 10 20  1  0  0  0  0
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 11 33  1  0  0  0  0
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 13 34  1  0  0  0  0
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 14 35  1  0  0  0  0
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 32 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01604

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OCOC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1

> <INCHI_KEY>
ZEMIJUDPLILVNQ-ZXFNITATSA-N

> <FORMULA>
C22H29N3O6S

> <MOLECULAR_WEIGHT>
463.547

> <EXACT_MASS>
463.177706365

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6285493755579973

> <JCHEM_AVERAGE_POLARIZABILITY>
47.53968327954502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.065192519666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.348867364178599

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.707901200438837

> <JCHEM_PKA_STRONGEST_BASIC>
7.228474831472092

> <JCHEM_POLAR_SURFACE_AREA>
128.03

> <JCHEM_REFRACTIVITY>
116.24830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$