Mrv1909 07282220252D          

 24 24  0  0  0  0            999 V2000
   -5.3279    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142    1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    0.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -0.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -0.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0444    1.2440    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -0.4118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -1.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -1.2445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
  1  2  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4  1  1  0  0  0  0
  1 21  1  0  0  0  0
  5  6  1  0  0  0  0
  2 22  1  0  0  0  0
 10 11  1  0  0  0  0
  9 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16889

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCNC(=N)NC(=N)NCC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24)

> <INCHI_KEY>
ZZQMUJGZCZTLQD-UHFFFAOYSA-N

> <FORMULA>
C17H27Cl2N5

> <MOLECULAR_WEIGHT>
372.34

> <EXACT_MASS>
371.1643513

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9963988144799099

> <JCHEM_AVERAGE_POLARIZABILITY>
41.95506664154381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{N'-[(3,4-dichlorophenyl)methyl]carbamimidamido}-N-octylmethanimidamide

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
5.131940213

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.454721859627243

> <JCHEM_POLAR_SURFACE_AREA>
83.78999999999999

> <JCHEM_REFRACTIVITY>
122.62239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tanshinone I

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16889

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Olanexidine

> <SALTS>
Olanexidine hydrochloride hydrate

$$$$