703
  Mrv0541 02231216592D          

 31 35  0  0  0  0            999 V2000
    4.8613    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160   -1.6813    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7006   -1.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   -2.4883    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1206   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -1.8717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607   -1.0871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -1.0871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    0.2228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -2.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    1.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    2.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  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 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
DB03507

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CC(=CC=C1)C1=CC2=C(S1)C=C1N2C(=S)N(CCCN2CCOCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2

> <INCHI_KEY>
UXGUZFZBZPPZGL-UHFFFAOYSA-N

> <FORMULA>
C21H20N4O4S2

> <MOLECULAR_WEIGHT>
456.538

> <EXACT_MASS>
456.092596528

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.25030739937577257

> <JCHEM_AVERAGE_POLARIZABILITY>
48.49466858016274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(morpholin-4-yl)propyl]-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),3,7-trien-9-one

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.2919225736666653

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.523590463620869

> <JCHEM_POLAR_SURFACE_AREA>
80.85

> <JCHEM_REFRACTIVITY>
122.12469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03507

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00294

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One

$$$$