ANH
  Mrv0541 02231215412D          

 31 32  0  0  0  0            999 V2000
   -0.5024    0.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    0.0024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8526    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -0.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    1.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    2.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -1.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386   -0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -0.7771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -1.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    0.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    0.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  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
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01737

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC(=C1)C(N)=N)(NC(=O)CNS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1

> <INCHI_KEY>
YAEIKQDHLCFGAA-KRWDZBQOSA-N

> <FORMULA>
C20H24N4O5S

> <MOLECULAR_WEIGHT>
432.493

> <EXACT_MASS>
432.146740588

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9994572995653425

> <JCHEM_AVERAGE_POLARIZABILITY>
44.489605292099135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-3-(3-carbamimidoylphenyl)-2-[2-(4-methylbenzenesulfonamido)acetamido]propanoate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.5372526729659732

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.9083964736807

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.323462857403014

> <JCHEM_PKA_STRONGEST_BASIC>
11.311980127164041

> <JCHEM_POLAR_SURFACE_AREA>
151.43999999999997

> <JCHEM_REFRACTIVITY>
122.59639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01737

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00521

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester

$$$$