WAC
  Mrv0541 02231215512D          

 29 32  0  0  0  0            999 V2000
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   -1.8118   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    0.9790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5661    1.6621    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3890    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    0.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3526   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    0.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -0.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    0.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    0.4955    0.0000 H   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
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01967

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCC[N@]1CC(=O)C1=C2N(CCCNS(=O)(=O)C(C)C)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
LICJTIDRHJECTD-SFHVURJKSA-N

> <FORMULA>
C21H29N3O3S

> <MOLECULAR_WEIGHT>
403.538

> <EXACT_MASS>
403.192962499

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002863363315510588

> <JCHEM_AVERAGE_POLARIZABILITY>
44.70077977857554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(12bS)-7-oxo-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-12-yl]propyl}propane-2-sulfonamide

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.9808142683333334

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.453995601137695

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.914942878586727

> <JCHEM_PKA_STRONGEST_BASIC>
3.475073982788138

> <JCHEM_POLAR_SURFACE_AREA>
71.41

> <JCHEM_REFRACTIVITY>
111.39229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01967

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03238

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide

$$$$