Mrv1909 12152018032D          

 32 35  0  0  1  0            999 V2000
    3.9849    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    3.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4138    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.9520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    5.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    6.4895    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9849    6.9020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4138    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 14 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 12 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  CHG  2  30   1  31  -1
M  END
> <DATABASE_ID>
DB16057

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](OP(=O)(N1CC1)N1CC1)C1=CC(OC2=CC(=CC=C2)C(=O)N(C)C)=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3/t15-/m1/s1

> <INCHI_KEY>
NWGZZGNICQFUHV-OAHLLOKOSA-N

> <FORMULA>
C21H25N4O6P

> <MOLECULAR_WEIGHT>
460.427

> <EXACT_MASS>
460.151171539

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.194461707258732e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
44.34703563537145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1-{3-[3-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl}ethyl bis(aziridin-1-yl)phosphinate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.6390713220000004

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1426268955858128

> <JCHEM_POLAR_SURFACE_AREA>
105.0

> <JCHEM_REFRACTIVITY>
118.31830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16057

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OBI-3424

> <SYNONYMS>
3-(5-((1R)-1-(Bis(aziridin-1-yl(phosphoryloxy)ethyl)-2-nitrophenoxy)-N,N-dimethylbenzamide; 3-[5-[(1R)-1-[bis(aziridin-1-yl(phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide; OBI 3424; OBI3424; Phosphinic acid, P,P-bis(1-aziridinyl)-, (1R)-1-(3-(3-((dimethylamino)carbonyl)phenoxy)-4-nitrophenyl)ethyl ester

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