PR2
  Mrv0541 02241214052D          

 30 34  0  0  0  0            999 V2000
   -2.1840   -2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -3.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -2.1820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -2.5082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    1.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.1071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8653    0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -0.7134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -1.1983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -1.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    0.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    1.7148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -0.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  1  0  0  0
 12 30  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  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 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08426

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCN(CC2=CC3=C(N2)C=NC=C3)C1=O)NS(=O)(=O)C1=CC2=C(S1)C=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1

> <INCHI_KEY>
PLXOQMHGHDZMSX-AWEZNQCLSA-N

> <FORMULA>
C19H17N5O3S2

> <MOLECULAR_WEIGHT>
427.5

> <EXACT_MASS>
427.077280815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007881222493064579

> <JCHEM_AVERAGE_POLARIZABILITY>
43.91843659114613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-2-oxo-1-({1H-pyrrolo[2,3-c]pyridin-2-yl}methyl)pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.7574990343333334

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.876863826691034

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.63437313760776

> <JCHEM_PKA_STRONGEST_BASIC>
5.498889675715684

> <JCHEM_POLAR_SURFACE_AREA>
108.05000000000001

> <JCHEM_REFRACTIVITY>
106.8453

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08426

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE

$$$$