2578
  -OEChem-10051719113D

 21 20  0     0  0  0  0  0  0999 V2000
   -4.2047    1.4290   -0.8042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -0.4395   -1.6893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    1.5770    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -2.4208   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -0.4041    0.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -0.3288    0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -1.8620    0.1353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.1909    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    0.3241    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.3660    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.7048   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    0.8634   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -0.5254    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    1.0312    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.1414    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.4145    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -1.3192    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.1043   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    1.4699   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893    1.3418   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    1.5961   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00262

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClCCNC(=O)N(CCCl)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)

> <INCHI_KEY>
DLGOEMSEDOSKAD-UHFFFAOYSA-N

> <FORMULA>
C5H9Cl2N3O2

> <MOLECULAR_WEIGHT>
214.05

> <EXACT_MASS>
213.007181961

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.333680892246675e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
18.795479654816873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(2-chloroethyl)-1-nitrosourea

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.0226562823333332

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.363142882619123

> <JCHEM_PKA_STRONGEST_BASIC>
-5.344505514075843

> <JCHEM_POLAR_SURFACE_AREA>
61.77

> <JCHEM_REFRACTIVITY>
46.9797

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$