Mrv1909 12181921422D          

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    0.0000   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9848   -3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB12307

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OCCCN2CCOCC2)C=C2N=CC=C(OC3=CC=C(NC(=O)C4(CC4)C(=O)NC4=CC=C(F)C=C4)C=C3F)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)

> <INCHI_KEY>
CXQHYVUVSFXTMY-UHFFFAOYSA-N

> <FORMULA>
C34H34F2N4O6

> <MOLECULAR_WEIGHT>
632.6538

> <EXACT_MASS>
632.24464125

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.44975051355088097

> <JCHEM_AVERAGE_POLARIZABILITY>
64.65142814182278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'1-[3-fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.660868193999999

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.238257899784628

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.175543162356329

> <JCHEM_PKA_STRONGEST_BASIC>
6.879155175266221

> <JCHEM_POLAR_SURFACE_AREA>
111.25

> <JCHEM_REFRACTIVITY>
168.29599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12307

> <SECONDARY_ACCESSION_NUMBERS>
DB05030

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Foretinib

> <SYNONYMS>
Foretinib

$$$$