Mrv1652310201623332D          

 32 37  0  0  1  0            999 V2000
    4.7031    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020   -0.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3500   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -1.8797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078   -2.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -0.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    0.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.4819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   -2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -2.8358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0422   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -3.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    0.4012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    0.3968    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  2  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
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  1  0  0  0
 22 30  1  0  0  0  0
 21 31  1  0  0  0  0
  3 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12185

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=C(F)C(C)=C4CC[C@H](N)C3=C14)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1

> <INCHI_KEY>
ZVYVPGLRVWUPMP-FYSMJZIKSA-N

> <FORMULA>
C24H22FN3O4

> <MOLECULAR_WEIGHT>
435.455

> <EXACT_MASS>
435.159434363

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.44812237017385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaene-5,9-dione

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.5463592409999998

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71335536578462

> <JCHEM_PKA_STRONGEST_BASIC>
9.52181112090293

> <JCHEM_POLAR_SURFACE_AREA>
105.75

> <JCHEM_REFRACTIVITY>
115.80429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaene-5,9-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12185

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Exatecan

> <SYNONYMS>
Exatecan

> <SALTS>
Exatecan Mesylate

$$$$