1206
  Mrv0541 02231215192D          

 15 15  0  0  0  0            999 V2000
    4.5080    2.6813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 C   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
  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
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003658

> <DATABASE_NAME>
chemdb

> <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_AVERAGE_POLARIZABILITY>
23.611412131908757

> <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_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.302978190682751

> <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>
lomustine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4700

> <NAME>
Lomustine

> <CAS>
13010-47-4

> <SYNONYMS>
1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea; 1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea (CCNU); 1-(2-Chloroethyl)-3-cyclohexylnitrosourea; Belustine; CCNU; Cecenu; CeeNU; Chloroethylcyclohexylnitrosourea; CINU; Cyclohexyl chloroethyl nitrosourea; Lomustina; Lomustinum; N-(2-Chloroethyl)-n'-cyclohexyl-N-nitrosourea

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Metabolite; Antineoplastic Agent, Alkylating; Synthetic Compound

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