77846445
  -OEChem-10051722583D

 47 49  0     1  0  0  0  0  0999 V2000
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   -4.7565    0.0786    0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9657    2.0348    1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.0626    0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1701   -0.7784   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -1.9219    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785   -2.0509   -1.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.3778   -0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -0.1576   -0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    1.2224   -0.8663 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -0.9821    1.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    1.1179   -0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -0.2951    1.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8627    1.7099   -0.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2571   -0.6356    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    1.0549    1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    2.1909    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    0.3761   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    1.6904    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411   -0.0244   -0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4031   -0.4693   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603   -0.9248    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121   -0.6044   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459   -1.4805    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -0.0620   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -1.0818    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    2.3982   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.5740    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -1.6234   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    0.8881    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.3973    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    2.6974    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    2.9529    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    1.0036    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895    0.2465   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882   -1.4325   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314   -0.5386    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -1.9442    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583   -1.0319   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3534    0.3912   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    0.9388   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357   -2.5160   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320   -1.4937    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539   -1.6008    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    1.9236   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8582   -1.4835   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13090

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)ON1[C@H]2C[N@]([C@@H](CC2)C(=O)NNC(=O)[C@@H]2CCCNC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/t8-,9-,10+/m1/s1

> <INCHI_KEY>
YCZPXRQPDCXTIO-BBBLOLIVSA-N

> <FORMULA>
C13H21N5O7S

> <MOLECULAR_WEIGHT>
391.4

> <EXACT_MASS>
391.11616921

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22079798439428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,5R)-7-oxo-2-({[(3R)-piperidin-3-yl]formohydrazido}carbonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.310585027910072

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.10088588704398

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.971985239336262

> <JCHEM_PKA_STRONGEST_BASIC>
9.161086948539714

> <JCHEM_POLAR_SURFACE_AREA>
157.37999999999997

> <JCHEM_REFRACTIVITY>
85.62689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,5R)-7-oxo-2-{[(3R)-piperidin-3-ylformohydrazido]carbonyl}-1,6-diazabicyclo[3.2.1]octan-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$