6410758
  -OEChem-05281815233D

 49 52  0     1  0  0  0  0  0999 V2000
    0.5438    0.1871    1.2476 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    1.1926   -0.5337 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -3.7797   -1.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -3.2394    0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   -1.9256    1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -2.1386   -1.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    4.8266    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -2.0671    0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -1.6847   -0.2585 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9633   -1.1884   -0.8497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116    1.2379    0.7095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3675    1.8719    0.4552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358    2.6726   -0.6206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -1.6136    1.3429 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4801   -2.4158    0.5539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2741   -2.9628   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -1.5916    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -0.4535    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175    0.4388    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881    0.0943    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -1.4979    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -2.3323   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868   -0.6852   -0.8717 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5083    0.7945   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936    1.6587   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542    1.2471    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896    1.6821   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    3.0214   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    2.6097    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667    3.4970    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1998    2.5439   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -2.0124    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -3.2068    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -1.2729   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.4941    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.2740    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806    0.6254    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151   -0.7233    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -0.8784   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -2.1730   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125   -0.7045   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294   -3.7572   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    1.3001   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    0.5728    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    3.7076   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330    2.9678    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9185    3.0784   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1707    1.7486    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    4.9781    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 42  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 30  1  0  0  0  0
  7 49  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 34  1  0  0  0  0
 10 23  1  0  0  0  0
 10 40  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 35  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
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 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13266

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(NC(=O)[C@H](N)C2=CC=C(O)C=C2)C(=O)N2C(C(O)=O)=C(CSC3=CNN=N3)CS[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1

> <INCHI_KEY>
UOCJDOLVGGIYIQ-PBFPGSCMSA-N

> <FORMULA>
C18H18N6O5S2

> <MOLECULAR_WEIGHT>
462.5

> <EXACT_MASS>
462.078010052

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.339834059393816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-8-oxo-3-[(1H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-2.193451842533822

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.065243855838641

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.916754442329355

> <JCHEM_PKA_STRONGEST_BASIC>
7.217708385531037

> <JCHEM_POLAR_SURFACE_AREA>
174.53

> <JCHEM_REFRACTIVITY>
115.69189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-8-oxo-3-[(1H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$