IN4
  Mrv0541 02241213472D          

 27 28  0  0  0  0            999 V2000
    0.7019   -2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.1934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0125    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -3.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -1.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994    1.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    2.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -0.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    0.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -0.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  6  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07985

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CCC1=CC=C(C=C1)C(N)=N)(CC(=O)OC)C1=CC=CC(=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1

> <INCHI_KEY>
PVALLOSAENRPQO-INIZCTEOSA-N

> <FORMULA>
C20H24N4O2

> <MOLECULAR_WEIGHT>
352.4302

> <EXACT_MASS>
352.189926032

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999365647161929

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81468977491015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.3523541740000002

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.946705795090708

> <JCHEM_POLAR_SURFACE_AREA>
126.04

> <JCHEM_REFRACTIVITY>
123.9263

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07985

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
+/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE

$$$$