Mrv1909 12152018132D          

 29 33  0  0  1  0            999 V2000
   10.4069   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6410   -1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5234   -2.3928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7535   -2.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3457   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109   -2.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976   -2.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7933   -3.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0816   -4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3117   -3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0633   -3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577   -2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006   -3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491   -4.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776   -4.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142   -4.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059   -4.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -3.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506   -3.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -3.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   -3.5426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182   -1.9776    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204   -3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287   -2.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8757   -3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -4.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0030   -5.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 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  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 13 27  1  0  0  0  0
 16 27  1  0  0  0  0
 14 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16138

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@]1(O)CC(=O)OCC2=C1C=C1N(CC3=CC4=CC(F)=C(F)C=C4N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F2N2O4/c1-2-21(28)7-18(26)29-9-12-13(21)5-17-19-11(8-25(17)20(12)27)3-10-4-14(22)15(23)6-16(10)24-19/h3-6,28H,2,7-9H2,1H3/t21-/m1/s1

> <INCHI_KEY>
LFQCJSBXBZRMTN-OAQYLSRUSA-N

> <FORMULA>
C21H16F2N2O4

> <MOLECULAR_WEIGHT>
398.366

> <EXACT_MASS>
398.107813329

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.564518449632293e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.89609658620057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(20R)-20-ethyl-6,7-difluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.0^{2,11}.0^{4,9}.0^{15,21}]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.4382814116666671

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.808765496178983

> <JCHEM_PKA_STRONGEST_BASIC>
1.827364509246216

> <JCHEM_POLAR_SURFACE_AREA>
79.73

> <JCHEM_REFRACTIVITY>
99.47449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-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>
DB16138

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Diflomotecan

> <SYNONYMS>
Diflomotecan

$$$$