11984561
  -OEChem-01051815263D

 37 37  0     0  0  0  0  0  0999 V2000
   -3.2113    5.3144    0.1253 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -5.5818    0.0379 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -0.1193   -0.5926 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    0.0135   -0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -0.1304   -2.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -0.2039   -0.8834 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8618    1.6811    0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    1.1508    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.5133    0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    0.6188    0.1944 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -1.3633    0.3120 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161    0.4857   -0.2568 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1977    0.1130    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.2727    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    2.5067   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386   -2.7987   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -1.4890    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.0817    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    2.0416    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    3.5058    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -3.8774    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    1.1245    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -0.5784    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.1245    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -1.5887    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437    2.6233   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438    2.6847   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389   -3.0365   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -2.7373   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -2.4500    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    2.5539    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    2.3621   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    2.2763   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    3.4683    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724    3.3747    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -4.0242    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -3.6747    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  CHG  2   6  -1  12   1
M  END
> <DATABASE_ID>
DB06091

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$