Mrv1909 02282023172D          

 39 41  0  0  0  0            999 V2000
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   -0.2659   -0.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    0.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400    0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -1.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    0.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -1.9893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8774   -1.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3273   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398   -1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235    2.4017    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    1.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -1.7681    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885   -1.4226    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.9773    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
  1 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
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 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 12 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 18 19  1  0  0  0  0
 23 22  1  0  0  0  0
 17 22  1  0  0  0  0
 24  7  1  0  0  0  0
  8  7  2  0  0  0  0
 25 24  2  0  0  0  0
 26  8  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
 11 28  1  0  0  0  0
 27 34  1  0  0  0  0
 36 35  1  0  0  0  0
 30 35  1  0  0  0  0
 29 37  1  0  0  0  0
M  CHG  2  21  -1  38   1
M  END
> <DATABASE_ID>
DBSALT002940

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Na+].COC1=C(C=CC(NC2=NC3=C(CN=C(C4=C3C=CC(Cl)=C4)C3=C(OC)C=CC=C3F)C=N2)=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H20ClFN4O4.Na.H2O/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);;1H2/q;+1;/p-1

> <INCHI_KEY>
WLPXWQKMVACWII-UHFFFAOYSA-M

> <FORMULA>
C27H21ClFN4NaO5

> <MOLECULAR_WEIGHT>
558.93

> <EXACT_MASS>
558.1082199

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9981166881278789

> <JCHEM_AVERAGE_POLARIZABILITY>
51.53551828024382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-{[13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,9,12,14-heptaen-4-yl]amino}-2-methoxybenzoate hydrate

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.498932304339473

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.14817491540947

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2764140308801215

> <JCHEM_PKA_STRONGEST_BASIC>
3.0126536175977052

> <JCHEM_POLAR_SURFACE_AREA>
108.76000000000002

> <JCHEM_REFRACTIVITY>
148.04349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002940

> <NAME>
Alisertib sodium

> <DRUG_DRUGBANK_ID>
DB05220

> <DRUG_NAME>
Alisertib

> <CAS_NUMBER>
1208255-63-3

> <UNII>
T76P158V9D

$$$$