291
  Mrv0541 02231214342D          

 19 19  0  0  0  0            999 V2000
    2.3645    3.8405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.8405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4684

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

> <INCHI_KEY>
JCKYGMPEJWAADB-UHFFFAOYSA-N

> <FORMULA>
C14H19Cl2NO2

> <MOLECULAR_WEIGHT>
304.212

> <EXACT_MASS>
303.079284271

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.982298958361955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.9371549819999987

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.455549351160488

> <JCHEM_PKA_STRONGEST_BASIC>
1.7171649065281474

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
79.6828

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorambucil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4684

> <NAME>
Chlorambucil

> <CAS>
305-03-3

> <SYNONYMS>
4-(P-Bis(beta-chloroethyl)aminophenyl)butyric acid; 4-(p-bis(β-chloroethyl)aminophenyl)butyric acid; 4-[p-[bis(2-chloroethyl)amino]phenyl]butyric acid; Ambochlorin; Celkeran; Chlocambucil; CHLORAMBUCIL; Chloraminophen; Chloraminophene; Chlorbutin; Chlorbutine; Chloroambucil; Chlorobutin; Chlorobutine; gamma-[P-Di(2-chloroethyl)aminophenyl]butyric acid; Leukeran; N,N-Di-2-chloroethyl-gamma-P-aminophenylbutyric acid; N,N-di-2-chloroethyl-γ-p-aminophenylbutyric acid; Phenylbutyric acid nitrogen mustard; γ-[p-di(2-chloroethyl)aminophenyl]butyric acid

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

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