445481
  -OEChem-10051721203D

 46 50  0     1  0  0  0  0  0999 V2000
    2.7631   -2.3180    1.0353 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -0.7869   -0.7654 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -3.0106   -0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -3.3672    0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -2.1225    2.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -0.9991   -1.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -2.4284   -0.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668    0.8796   -1.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596    2.5354    0.9487 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    2.5872    1.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -1.3716   -0.0658 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7537   -0.2995   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.1783   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -1.9409   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   -1.0877   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787   -0.4368   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235   -0.9697   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -0.7810    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285    0.0828    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217    1.2300   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    0.3765    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    1.3296    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.8244   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    0.1738    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6351    2.4506   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8581    1.4245    1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329    1.6204   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    2.9040   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971    3.3226    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -0.9456    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -0.7226   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    0.5209   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    0.9641   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.5228   -2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148   -2.1471   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -0.6322   -2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -2.8052   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053   -1.9973    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    1.5109   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298    0.5578    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705   -0.6785    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154    3.3540   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6078    1.5682    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2271    1.2527   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    3.5623   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112    4.3223    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  6 13  1  0  0  0  0
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  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 37  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 39  1  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 22  1  0  0  0  0
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 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
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 17 19  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
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 21 40  1  0  0  0  0
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 23 27  1  0  0  0  0
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 24 41  1  0  0  0  0
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 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08426

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PLXOQMHGHDZMSX-AWEZNQCLSA-N/SDF?record_type=3d

> <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

$$$$