POF
  Mrv0541 02241214052D          

 36 40  0  0  0  0            999 V2000
    4.9914   -0.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    0.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    1.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    0.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277   -0.8941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -0.3540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.2696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6707   -0.3540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6795    0.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9495   -0.6659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4094   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -0.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -1.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    1.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    0.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 23  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  1  0  0  0
 16 20  1  0  0  0  0
 16 35  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  6  0  0  0
 18 19  1  0  0  0  0
 18 21  1  1  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08418

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]3(C)C(=O)N(CC4=CC=CN=C4)C(=O)C[C@@]3([H])[C@]1([H])CCC1=C2C=CC(OS(N)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1

> <INCHI_KEY>
LSJKARAMQNGZDF-YOEKFXIASA-N

> <FORMULA>
C24H27N3O5S

> <MOLECULAR_WEIGHT>
469.553

> <EXACT_MASS>
469.167141679

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006290666331166113

> <JCHEM_AVERAGE_POLARIZABILITY>
49.14594433666466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H,4aH,4bH,5H,6H,10bH,11H,12H,12aH-naphtho[2,1-f]isoquinolin-8-yl sulfamate

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.3967880010000004

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.851209658110719

> <JCHEM_PKA_STRONGEST_BASIC>
4.81111457237983

> <JCHEM_POLAR_SURFACE_AREA>
119.66000000000001

> <JCHEM_REFRACTIVITY>
121.19799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08418

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate

$$$$