Mrv0541 02241212482D          

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    4.9441   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -3.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -1.9805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -3.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   -4.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5866    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0715    0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8920    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2275    0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7426   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9221   -0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0480   -0.0192    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415    2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9305    3.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9924    4.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5444    3.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334    4.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.3730    1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    1.7320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   -1.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06708

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-

> <INCHI_KEY>
DYLGFOYVTXJFJP-MYYYXRDXSA-N

> <FORMULA>
C30H32Cl3NO

> <MOLECULAR_WEIGHT>
528.94

> <EXACT_MASS>
527.154947772

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9983517580934285

> <JCHEM_AVERAGE_POLARIZABILITY>
60.69156077372504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.34

> <JCHEM_LOGP>
9.191258858333333

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.10168381554502

> <JCHEM_PKA_STRONGEST_BASIC>
9.782283537249677

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
160.8105

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06708

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lumefantrine

> <SYNONYMS>
(±)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-α-((dibutylamino)methyl)fluorene-4-methanol; 2-Dibutylamino-1-[2,7-dichloro-9-(4-chloro-benzylidene)-9H-fluoren-4-yl]-ethanol; 2-Dibutylamino-1-{2,7-dichloro-9-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-9H-fluoren-4-yl}-ethanol; Benflumetol; dl-Benflumelol; Lumefantrine

> <PRODUCTS>
Coartem

$$$$