Mrv1718001051815262D          

 21 21  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606    2.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    0.2901    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    2.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731    3.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    3.7855    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
DB06091

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(COP(=O)(NCCBr)NCCBr)=CN=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6H,2-5,7H2,1H3,(H2,13,14,19)

> <INCHI_KEY>
UGJWRPJDTDGERK-UHFFFAOYSA-N

> <FORMULA>
C9H16Br2N5O4P

> <MOLECULAR_WEIGHT>
449.04

> <EXACT_MASS>
446.930667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56165220620133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-bromoethyl)({[(2-bromoethyl)amino][(1-methyl-2-nitro-1H-imidazol-5-yl)methoxy]phosphoryl})amine

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.7293418286666671

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.894595701832351

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1395542619637582

> <JCHEM_POLAR_SURFACE_AREA>
111.32

> <JCHEM_REFRACTIVITY>
84.78739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
evofosfamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06091

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Evofosfamide

> <SYNONYMS>
(1-methyl-2-nitro-1H-imidazol-5-YL)methyl N,N'-bis(2-bromoethyl)diamidophosphate; (1-methyl-2-nitro-1H-imidazole-5-yl)methyl N,N'-bis(2-bromoethyl) diamidophosphate; Evofosfamide

$$$$