Mrv0541 02231216252D          

 30 33  0  0  1  0            999 V2000
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   -4.0446   -6.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -6.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845   -4.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -3.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -2.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -4.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -3.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -2.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6909   -1.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2784   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  7  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02744

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC=C(O)C(CN2CC[C@H](NS(=O)(=O)C3=CC4=C(S3)C=CC=N4)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1

> <INCHI_KEY>
PQJGWYQPOHCEDO-ZDUSSCGKSA-N

> <FORMULA>
C19H19N5O4S2

> <MOLECULAR_WEIGHT>
445.515

> <EXACT_MASS>
445.087845501

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7555772231028443

> <JCHEM_AVERAGE_POLARIZABILITY>
44.08614334275791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-{[(3S)-2-oxo-3-{thieno[3,2-b]pyridine-2-sulfonamido}pyrrolidin-1-yl]methyl}benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.07432774275632406

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.670951748960613

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.545281617380567

> <JCHEM_PKA_STRONGEST_BASIC>
12.73927722337834

> <JCHEM_POLAR_SURFACE_AREA>
149.46999999999997

> <JCHEM_REFRACTIVITY>
121.6916

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02744

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02653

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RPR131247

$$$$