Mrv0541 02231216282D          

 31 33  0  0  1  0            999 V2000
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   -3.1048   -1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -2.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -1.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4435    0.7926    0.0000 O   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  1  0  0  0  0
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  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02812

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)C1=NC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15-/m0/s1

> <INCHI_KEY>
InChIKey=VXDAVYUFYPFGDX-CFVMTHIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
46.65262510724052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
446.17362404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-1.1290714353554134

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
446.523

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.736576487497896

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.3709257766989

> <JCHEM_PKA_STRONGEST_BASIC>
11.71789428118353

> <JCHEM_POLAR_SURFACE_AREA>
161.5

> <JCHEM_REFRACTIVITY>
124.03630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02812

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,4r)-1-Acetyl-N-[(1s)-4-[(Aminoiminomethyl)Amino]-1-(2-Benzothiazolylcarbonyl)Butyl]-4-Hydroxy-2-Pyrrolidinecarboxamide

$$$$