Mrv1909 12031915152D          

 18 17  0  0  0  0            999 V2000
    0.0000   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
 11  6  1  6  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
 15  8  1  1  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB04671

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CS\C(N)=N\CCC[C@H]([NH3+])C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N4O4S/c10-5(7(14)15)2-1-3-13-9(12)18-4-6(11)8(16)17/h5-6H,1-4,10-11H2,(H2,12,13)(H,14,15)(H,16,17)/p+1/t5-,6-/m0/s1

> <INCHI_KEY>
FBDBZWJNHYXEKT-WDSKDSINSA-O

> <FORMULA>
C9H19N4O4S

> <MOLECULAR_WEIGHT>
279.337

> <EXACT_MASS>
279.112700806

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.41131109488757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-4-[(E)-[amino({[(2R)-2-amino-2-carboxyethyl]sulfanyl})methylidene]amino]-1-carboxybutan-1-aminium

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-5.500234751943857

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.460379727670685

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8576865589961105

> <JCHEM_PKA_STRONGEST_BASIC>
9.727907348894954

> <JCHEM_POLAR_SURFACE_AREA>
166.64000000000001

> <JCHEM_REFRACTIVITY>
78.0265

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04671

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(1S)-4-[[Amino-[(2R)-2-amino-2-carboxyethyl]sulfanylmethylidene]amino]-1-carboxybutyl]azanium

$$$$