131704283
  -OEChem-01072017383D

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M  CHG  1   6  -1
M  END
> <DATABASE_ID>
DB04488

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JDAREAJBQYNCGO-UPMYTKPLSA-M/SDF?record_type=3d

> <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

$$$$