Mrv1909 01072022382D          

 34 35  0  0  0  0            999 V2000
   -2.7523   -0.1153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    2.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    2.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    0.7174    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.6100    2.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -2.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -2.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    1.1220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -0.2907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -1.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730   -2.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    0.2971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7523    1.5345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4667    1.1220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2061    0.2936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2061    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    2.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100    1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -1.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3244    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909   -1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -0.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  1  0  0  0  0
  7 27  2  0  0  0  0
  8 31  1  0  0  0  0
  9 31  2  0  0  0  0
 10 32  2  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 18 12  1  1  0  0  0
 12 23  2  0  0  0  0
 29 13  1  6  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 15  1  1  0  0  0  0
 11 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  6  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
DB04488

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC[C@@H](COC(C)=O)[C@H](N1C(=O)[C@H]2\N=C(/[O-])CCCC[C@H](NC(=O)CN)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N4O9S/c1-9(24)32-7-10-8-33-17-14(16(27)23(17)15(10)19(30)31)22-12(25)5-3-2-4-11(18(28)29)21-13(26)6-20/h10-11,14-15,17H,2-8,20H2,1H3,(H,21,26)(H,22,25)(H,28,29)(H,30,31)/p-1/t10-,11+,14-,15+,17-/m1/s1

> <INCHI_KEY>
JDAREAJBQYNCGO-UPMYTKPLSA-M

> <FORMULA>
C19H27N4O9S

> <MOLECULAR_WEIGHT>
487.504

> <EXACT_MASS>
487.149874172

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.070283473319546

> <JCHEM_AVERAGE_POLARIZABILITY>
47.23858889728673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,6S)-N-[(2S,3R,6R,7R)-3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-6-(2-aminoacetamido)-6-carboxyhexanimidate

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-4.085074860883807

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.646021603815625

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.995616254739166

> <JCHEM_PKA_STRONGEST_BASIC>
8.140554256544746

> <JCHEM_POLAR_SURFACE_AREA>
211.75

> <JCHEM_REFRACTIVITY>
122.37319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04488

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01675

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6S)-N-[(2S,3R,6R,7R)-3-(Acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-6-[(2-aminoacetyl)amino]-7-hydroxy-7-oxoheptanimidate

$$$$