456255
  -OEChem-10051719333D

 49 52  0     1  0  0  0  0  0999 V2000
    0.8318    0.2162    1.3520 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.9342   -0.2773 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -3.5768   -1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947   -3.4745    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -1.5133    1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -2.1793   -1.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -0.4824   -0.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -2.0545    0.2931 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -1.3413   -0.3266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581    2.0766   -0.7339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    0.7110    0.9507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131    2.0938   -0.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3051    1.2564    0.7663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -1.5898    1.3062 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9940   -2.2231    0.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8269   -2.8186   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -1.6967    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -0.6524    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    0.2654    1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -0.2442    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -1.0584    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -2.4527   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -0.1329   -0.9152 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7815    1.3144   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    1.2404    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    2.0669   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411    1.8616    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    3.4032   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    3.1980    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    3.9687    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953    2.8840   -1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -2.0826    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -3.0081    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    0.0051    2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479    1.3083    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -0.9008   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -1.1168    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    0.1939    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -0.2622   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851   -4.0067   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -1.3754   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    1.6357   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    1.2796    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    4.0030   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740    3.6378    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    5.0088    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    3.5811   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    2.2247   -2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5696    3.4424   -2.2163 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 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
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 31 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01326

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1

> <INCHI_KEY>
OLVCFLKTBJRLHI-AXAPSJFSSA-N

> <FORMULA>
C18H18N6O5S2

> <MOLECULAR_WEIGHT>
462.503

> <EXACT_MASS>
462.078009096

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999264854138847

> <JCHEM_AVERAGE_POLARIZABILITY>
42.45169372176596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
0.02708561566666722

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.249658724625757

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.126253730420362

> <JCHEM_PKA_STRONGEST_BASIC>
-1.666258947851216

> <JCHEM_POLAR_SURFACE_AREA>
150.54000000000002

> <JCHEM_REFRACTIVITY>
126.6455

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$