Mrv0541 05041403512D          

 19 20  0  0  1  0            999 V2000
    3.2987   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    0.0023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1717    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.8096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -1.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -2.0922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -2.0922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -0.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    3.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    2.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    0.3603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -0.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  6  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  1  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  2  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18  5  1  0  0  0  0
 18  9  1  0  0  0  0
  9 19  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02816

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(SC=C(NC=C1C=O)C(O)=O)C1=CN(C)N=N1

> <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-/m0/s1

> <INCHI_KEY>
BCPHJDLBOJMWOD-VIFPVBQESA-N

> <FORMULA>
C10H10N4O3S

> <MOLECULAR_WEIGHT>
266.276

> <EXACT_MASS>
266.047360896

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.013722679189981

> <JCHEM_AVERAGE_POLARIZABILITY>
24.724553089220514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S)-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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.856355542206975

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.140965373893893

> <JCHEM_PKA_STRONGEST_BASIC>
0.03359694279359287

> <JCHEM_POLAR_SURFACE_AREA>
97.11

> <JCHEM_REFRACTIVITY>
77.73659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02816

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01416

> <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

$$$$