171758
  -OEChem-10051722443D

 45 47  0     1  0  0  0  0  0999 V2000
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    2.6823    3.6273   -0.9195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -2.9269    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -2.1486   -1.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014    1.3128   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880   -0.7293    0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -1.3246    1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723   -2.2385   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -0.2546    0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -0.7161    0.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -1.0824   -0.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.5924    1.0844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5849   -1.6416    0.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0637    0.4854   -0.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5496    1.6715    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -1.6481   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    1.9346    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    2.9514   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416    0.2620   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -0.9724    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -3.9964    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358   -0.3505   -0.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8990    1.1539   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -0.9044   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    1.8107    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    1.9918   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    3.1772    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -0.8908    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    0.5821   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    2.6956    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    2.3085    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    1.0302    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    3.7708    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607    2.8057   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5771   -0.7495   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -4.8343    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -4.3238   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -3.7178   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360   -0.5982   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1738    1.1856   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    1.3329    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.7454   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    3.9328    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -2.6050   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
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  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12343

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO[C@]1(NC(=O)C(C(O)=O)C2=CSC=C2)[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1

> <INCHI_KEY>
BVCKFLJARNKCSS-DWPRYXJFSA-N

> <FORMULA>
C16H18N2O7S2

> <MOLECULAR_WEIGHT>
414.45

> <EXACT_MASS>
414.055543276

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.908012682247175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6S)-6-[2-carboxy-2-(thiophen-3-yl)acetamido]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.2014304629999997

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.115695168574126

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1049442570630355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.314537920367171

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
94.21889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temocillin

> <JCHEM_VEBER_RULE>
0

$$$$