14324841
  -OEChem-02072315473D

 57 61  0     1  0  0  0  0  0999 V2000
    1.2701   -3.4551   -2.7783 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0508    3.5752    1.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    1.6627   -0.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0375    0.5195   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -0.0873   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    2.6839   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    3.8766    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    0.4317   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -0.1482   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -1.3137   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -0.5403    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8648   -0.3147    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -1.6586    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190   -1.2243    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176   -2.5683    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954   -2.3511    1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6708    3.6344   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03616

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ICIUMXQTLQXWGL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC1C(O)C(OCC2=NC=C3CN=C(C4=CC=CC=C4F)C4=C(C=CC(Cl)=C4)N23)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H21ClFN3O7/c25-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)26)28-9-12-8-27-17(29(12)16)10-35-24-21(32)19(30)20(31)22(36-24)23(33)34/h1-8,19-22,24,30-32H,9-10H2,(H,33,34)

> <INCHI_KEY>
ICIUMXQTLQXWGL-UHFFFAOYSA-N

> <FORMULA>
C24H21ClFN3O7

> <MOLECULAR_WEIGHT>
517.89

> <EXACT_MASS>
517.1052059

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9959303893336479

> <JCHEM_AVERAGE_POLARIZABILITY>
49.779962076884864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
0.3873034853426838

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227389847551127

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8707346165128795

> <JCHEM_PKA_STRONGEST_BASIC>
4.643600737607653

> <JCHEM_POLAR_SURFACE_AREA>
146.63

> <JCHEM_REFRACTIVITY>
133.4126

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$