4033
  -OEChem-10051719253D

 19 18  0     0  0  0  0  0  0999 V2000
    3.9109    0.6408    0.1519 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089    0.6512    0.1363 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.2360   -0.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    0.4978    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    0.5033    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.5697    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -0.2359   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -0.2516   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406    0.6322    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    1.4983   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    1.4900   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    0.6688    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.1807    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -1.5341    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -2.1765    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -1.2265    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -0.3248   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -0.3963   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -1.2178    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00888

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HAWPXGHAZFHHAD-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3

> <INCHI_KEY>
HAWPXGHAZFHHAD-UHFFFAOYSA-N

> <FORMULA>
C5H11Cl2N

> <MOLECULAR_WEIGHT>
156.054

> <EXACT_MASS>
155.026854771

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.10630220210864781

> <JCHEM_AVERAGE_POLARIZABILITY>
15.841124230761665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-chloroethyl)(methyl)amine

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.5191491536666664

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.075351573449495

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
38.6747

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$