Mrv0541 03151312232D          

 23 24  0  0  0  0            999 V2000
   14.0800   -3.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655   -3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655   -2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7945   -3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7945   -2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0800   -2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5791   -2.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0640   -3.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5791   -3.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8890   -3.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3015   -2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1265   -2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5390   -1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8245   -1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3640   -1.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9916   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6511   -3.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6511   -4.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9366   -3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221   -3.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076   -3.5200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9366   -5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9366   -5.9950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  3  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06769

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CCCC(O)=O)=NC2=CC(=CC=C12)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)

> <INCHI_KEY>
YTKUWDBFDASYHO-UHFFFAOYSA-N

> <FORMULA>
C16H21Cl2N3O2

> <MOLECULAR_WEIGHT>
358.263

> <EXACT_MASS>
357.101082345

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7938286486654819

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19194100570135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
1.802139312379698

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359216903288075

> <JCHEM_PKA_STRONGEST_BASIC>
6.412326946287477

> <JCHEM_POLAR_SURFACE_AREA>
58.36000000000001

> <JCHEM_REFRACTIVITY>
92.91539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06769

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bendamustine

> <SYNONYMS>
Bendamustina; Bendamustine; Ribomustine

> <PRODUCTS>
Belrapzo; Bendamustine; Bendamustine Hydrochloride; Bendamustine Hydrochloride for Injection; Bendeka; Benvyon; Esamuze; Nat-bendamustine; Treanda; Vivimusta

> <INTERNATIONAL_BRANDS>
Levact; Treakisym

> <SALTS>
Bendamustine hydrochloride; Bendamustine hydrochloride monohydrate

$$$$