Mrv1909 05201915082D          

 30 34  0  0  0  0            999 V2000
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    5.4957   -4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7812   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2102   -7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15292

> <DATABASE_NAME>
drugbank

> <SMILES>
O\N=C1/C=C(OC2=C1C=C(CCCN1CCOCC1)C=C2)C1=CC2=C(C=CS2)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2/b25-19+

> <INCHI_KEY>
ZTEDNASHAWNBKQ-NCELDCMTSA-N

> <FORMULA>
C23H23N3O3S

> <MOLECULAR_WEIGHT>
421.52

> <EXACT_MASS>
421.146012787

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.898432724711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4E)-6-[3-(morpholin-4-yl)propyl]-2-{thieno[3,2-c]pyridin-6-yl}-4H-chromen-4-ylidene]hydroxylamine

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
2.0078212982454238

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.231929318590269

> <JCHEM_PKA_STRONGEST_BASIC>
7.4689071704621

> <JCHEM_POLAR_SURFACE_AREA>
67.18

> <JCHEM_REFRACTIVITY>
118.57730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15292

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Foliglurax

> <SYNONYMS>
Foliglurax

$$$$