CQP
  Mrv0541 02241213312D          

 31 34  0  0  0  0            999 V2000
    1.7224   -5.3556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -4.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -4.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -3.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -2.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -1.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -1.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1916   -1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -0.4801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    0.0048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7791    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.2423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    2.0673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    4.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    4.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    4.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    4.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    4.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -3.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -1.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 28  1  0  0  0  0
 11 31  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07583

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CNS(=O)(=O)C2=CC=CC3=CN=CC=C23)C[C@]([H])(CN1)OCC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1

> <INCHI_KEY>
RLNNFNGBXLTQOB-RBUKOAKNSA-N

> <FORMULA>
C21H22ClN3O3S

> <MOLECULAR_WEIGHT>
431.936

> <EXACT_MASS>
431.107039982

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9925564940326662

> <JCHEM_AVERAGE_POLARIZABILITY>
44.62559484411776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl}isoquinoline-5-sulfonamide

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.195295399032529

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.100531980748695

> <JCHEM_PKA_STRONGEST_BASIC>
9.165201594027367

> <JCHEM_POLAR_SURFACE_AREA>
80.32000000000001

> <JCHEM_REFRACTIVITY>
112.82799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07583

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE

$$$$