Mrv0541 02231216292D          

 18 19  0  0  1  0            999 V2000
    0.3053   -0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -2.5706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -1.7860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -3.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0144   -3.0908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -3.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -4.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -4.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -3.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -3.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -4.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -4.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -5.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  7  4  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02816

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(N=N1)[C@@H]1SC=C(NC=C1C=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=BCPHJDLBOJMWOD-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38801619308532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
266.047360896

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10N4O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.797800233333333

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
266.276

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.686059480057516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.883742881123204

> <JCHEM_PKA_STRONGEST_BASIC>
0.15637687805005773

> <JCHEM_POLAR_SURFACE_AREA>
97.11000000000001

> <JCHEM_REFRACTIVITY>
77.73659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-6-formyl-7-(1-methyl-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02816

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem

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