Mrv0541 05041402072D          

 24 25  0  0  0  0            999 V2000
   -3.1902    5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    6.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    7.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987    7.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    8.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    7.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    8.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    6.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    6.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    5.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    6.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424    7.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    8.6942    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3323    4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    7.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    5.8331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    5.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  2  0  0  0  0
 20 12  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  2  0  0  0  0
 23  1  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
DB02781

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C1/N=C(N(CC=O)C1=O)C(=O)CCSC)C1=CC=C([O-])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O4S/c1-23-9-6-14(21)15-17-13(16(22)18(15)7-8-19)10-11-2-4-12(20)5-3-11/h2-5,8,10,20H,6-7,9H2,1H3/p-1/b13-10+

> <INCHI_KEY>
POPNGBKQPJVYFV-JLHYYAGUSA-M

> <FORMULA>
C16H15N2O4S

> <MOLECULAR_WEIGHT>
331.366

> <EXACT_MASS>
331.075252668

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014698151467238511

> <JCHEM_AVERAGE_POLARIZABILITY>
34.08075336340983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(4E)-2-[3-(methylsulfanyl)propanoyl]-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-4-ylidene]methyl}benzen-1-olate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.6105505680000007

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.177114245205209

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.8263065847

> <JCHEM_PKA_STRONGEST_BASIC>
-4.337066050776666

> <JCHEM_POLAR_SURFACE_AREA>
89.87

> <JCHEM_REFRACTIVITY>
100.12219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02781

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01022

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{(Z)-[2-[3-(Methylsulfanyl)Propanoyl]-5-Oxo-1-(2-Oxoethyl)-1,5-Dihydro-4h-Imidazol-4-Ylidene]Methyl}Benzenolate

$$$$