123630
  -OEChem-10051719383D

 32 34  0     1  0  0  0  0  0999 V2000
    0.0157   -1.4148    0.3388 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -1.8301    1.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -2.0564   -0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -0.6287   -1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    3.0989   -0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    2.2896    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.2357    0.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    0.3863   -0.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -0.8371   -0.7669 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.8664   -0.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    0.4162    0.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6519   -1.3910    0.9778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2863    0.7675   -0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7670   -2.2176    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -0.9246   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    0.7349   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    1.0683    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    2.1060    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.1758    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925    0.3587    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -1.2467    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    0.6903   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -2.5675    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -3.0358   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.8058   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    0.2019   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    0.9548    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    0.6169    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    2.1418    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    3.9867   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017    2.2005    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327    0.5852    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01606

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1

> <INCHI_KEY>
LPQZKKCYTLCDGQ-WEDXCCLWSA-N

> <FORMULA>
C10H12N4O5S

> <MOLECULAR_WEIGHT>
300.291

> <EXACT_MASS>
300.052840204

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999275185679438

> <JCHEM_AVERAGE_POLARIZABILITY>
26.221368399394947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(1H-1,2,3-triazol-1-yl)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-1.3995084486666667

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.64243060134982

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8622889770776214

> <JCHEM_PKA_STRONGEST_BASIC>
0.7549751436835741

> <JCHEM_POLAR_SURFACE_AREA>
122.45999999999998

> <JCHEM_REFRACTIVITY>
74.8153

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$