815
  Mrv0541 02241213182D          

 32 36  0  0  0  0            999 V2000
   -3.0543   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194   -2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -3.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -3.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    0.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    2.4817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607    0.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    1.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1332    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    1.8143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    1.8143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    2.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    1.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -2.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    1.5895    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 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  1  0  0  0
 22 32  1  6  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07261

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCN(CC2=CC3=C(C=CN=C3N)C=C2)C1=O)NS(=O)(=O)C1=CC2=C(S1)C=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1

> <INCHI_KEY>
NVKDOURNRJCKJE-INIZCTEOSA-N

> <FORMULA>
C21H19N5O3S2

> <MOLECULAR_WEIGHT>
453.537

> <EXACT_MASS>
453.092930879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5211437933582236

> <JCHEM_AVERAGE_POLARIZABILITY>
46.935331648024615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.3658893380471933

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.022759304722097

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.646251172345785

> <JCHEM_PKA_STRONGEST_BASIC>
7.076329877197365

> <JCHEM_POLAR_SURFACE_AREA>
118.27999999999999

> <JCHEM_REFRACTIVITY>
117.34539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07261

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE

$$$$