Mrv1909 12031923162D          

 32 34  0  0  0  0            999 V2000
   -4.2860    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994    2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853    1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    2.0678    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    1.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    1.6511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    0.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284   -2.0678    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8564   -1.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -1.6511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  2  0  0  0  0
 15 20  2  0  0  0  0
 10  1  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  2  0  0  0  0
  8 11  1  0  0  0  0
 22 23  1  0  0  0  0
  1  6  2  0  0  0  0
 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
  3 12  2  0  0  0  0
 22 25  1  0  0  0  0
  1  2  1  0  0  0  0
 17 26  2  0  0  0  0
  5 13  2  0  0  0  0
 19 27  2  0  0  0  0
  6  7  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 14  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  2  0  0  0  0
 15 16  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 14  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13607

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)

> <INCHI_KEY>
YNCLPFSAZFGQCD-UHFFFAOYSA-N

> <FORMULA>
C20H24Cl2N10

> <MOLECULAR_WEIGHT>
475.38

> <EXACT_MASS>
474.1562462

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.381372431320415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-N'-(4-{[N'-(4-chlorophenyl)carbamimidamido]methanimidoyl}piperazine-1-carboximidoyl)guanidine

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
3.396336625333333

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.0655395436609

> <JCHEM_POLAR_SURFACE_AREA>
150.0

> <JCHEM_REFRACTIVITY>
171.62299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13607

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Picloxydine

> <SYNONYMS>
Picloxidina; Picloxydine; Picloxydinum

$$$$