Mrv1909 02282023152D          

 37 41  0  0  0  0            999 V2000
    4.2845    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    2.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    0.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -0.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -0.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    1.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990    0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    1.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -0.8833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -2.1956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
 13 14  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 23  2  0  0  0  0
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 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  2  0  0  0  0
 15 26  2  0  0  0  0
 16 25  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 29 36  1  0  0  0  0
 19 28  1  0  0  0  0
 21 37  1  0  0  0  0
 12 24  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05220

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(NC2=NC=C3CN=C(C4=CC(Cl)=CC=C4C3=N2)C2=C(OC)C=CC=C2F)=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)

> <INCHI_KEY>
ZLHFILGSQDJULK-UHFFFAOYSA-N

> <FORMULA>
C27H20ClFN4O4

> <MOLECULAR_WEIGHT>
518.93

> <EXACT_MASS>
518.115711

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9981166881278789

> <JCHEM_AVERAGE_POLARIZABILITY>
52.306709624419206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,9,11,13-heptaen-4-yl]amino}-2-methoxybenzoic acid

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
5.498932304339473

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.148174915409465

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.276414030880118

> <JCHEM_PKA_STRONGEST_BASIC>
3.0126536175977052

> <JCHEM_POLAR_SURFACE_AREA>
105.93

> <JCHEM_REFRACTIVITY>
137.20639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05220

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Alisertib

> <SYNONYMS>
Alisertib

> <SALTS>
Alisertib sodium

$$$$