Mrv0541 07091309172D          

 31 34  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    2.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1256    2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7395    3.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3805    3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9747   -0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6776    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1875    3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1308   -1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4424    4.4080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4663   -1.8305    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  3  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  2  0  0  0  0
 22 12  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  1  0  0  0  0
 25 24  1  0  0  0  0
 26 20  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 10  1  0  0  0  0
 30 15  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00438

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCNCC(O)C1=CC(Cl)=CC2=C1C1=C(C=C(Cl)C=C1)\C2=C\C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24Cl3NO/c1-2-3-10-30-15-25(31)24-14-19(29)13-23-21(11-16-4-6-17(27)7-5-16)22-12-18(28)8-9-20(22)26(23)24/h4-9,11-14,25,30-31H,2-3,10,15H2,1H3/b21-11-

> <INCHI_KEY>
YLBUTQNEBVPTES-NHDPSOOVSA-N

> <FORMULA>
C26H24Cl3NO

> <MOLECULAR_WEIGHT>
472.834

> <EXACT_MASS>
471.092347516

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9981024491912188

> <JCHEM_AVERAGE_POLARIZABILITY>
51.365698550953084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(butylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl]ethan-1-ol

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
7.484311906333334

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.11057434956527

> <JCHEM_PKA_STRONGEST_BASIC>
9.720999497543625

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
141.64219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00438

> <NAME>
desbutyl-lumefantrine

> <UNII>
07L7O84HGW

$$$$