Mrv1909 05092101582D          

 22 17  0  0  0  0            999 V2000
   -6.2031    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9654   -0.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -0.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -0.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -0.1679    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -0.1679    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -0.1679    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -0.1679    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  1  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
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
  9 10  2  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  STY  1   1 SRU
M  SAL   1  1  19
M  SDI   1  4    5.7906   -0.5804    5.7906    0.2446
M  SDI   1  4    6.6156    0.2446    6.6156   -0.5804
M  SMT   1 4
M  END
> <DATABASE_ID>
DB05722

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.Cl.Cl.CCNCCCNC\C=C/CNCCCNCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H32N4.4ClH/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2;;;;/h5-6,15-18H,3-4,7-14H2,1-2H3;4*1H/b6-5-;;;;

> <INCHI_KEY>
MNJCMBNLXQCNHO-YGGCHVFLSA-N

> <FORMULA>
C14H39Cl7N4

> <MOLECULAR_WEIGHT>
511.64

> <EXACT_MASS>
508.0994412

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.13

> <ALOGPS_LOGS>
-3.38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <DRUGBANK_ID>
DB05722

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CGC-11047

$$$$