3950
  -OEChem-10051719323D

 31 31  0     0  0  0  0  0  0999 V2000
    5.4639    0.8671    0.1850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    1.8292   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -2.4947   -0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.0797    0.2488 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090   -0.3242   -0.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -1.7795   -0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287    0.9156    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    1.1780   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    0.3041    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -0.0601   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987   -0.9327    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298   -0.6438   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    0.6132   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    0.0913   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    0.3568    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.8787    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    1.5334   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    1.9797   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122    1.0552    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    0.0398    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -0.8208   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    0.2025   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187   -1.2747    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -1.7550    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489    0.0609   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842   -1.5657   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -0.9244    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -0.6511   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    1.0143   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -0.5410    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    1.1479    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01206

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClCCN(N=O)C(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)

> <INCHI_KEY>
GQYIWUVLTXOXAJ-UHFFFAOYSA-N

> <FORMULA>
C9H16ClN3O2

> <MOLECULAR_WEIGHT>
233.695

> <EXACT_MASS>
233.093104478

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.851599811625275e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
23.611405089595515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-chloroethyl)-1-cyclohexyl-3-nitrosourea

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.1574369699999996

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.052978190682753

> <JCHEM_PKA_STRONGEST_BASIC>
-5.349365921574837

> <JCHEM_POLAR_SURFACE_AREA>
61.77

> <JCHEM_REFRACTIVITY>
58.6506

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$