Mrv2304 12212322212D          

 40 42  0  0  1  0            999 V2000
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   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168   -4.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -4.1831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8578   -4.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -3.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677   -2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845   -1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    1.6880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6010    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6010    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3155    0.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0299    0.6080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7444    0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0299    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3155    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3155    2.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0299    3.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7444    2.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4589    3.0830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7444    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865    0.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720    0.6080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  8 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB18711

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCCC(O)=O.C[C@@H](N)COC1=CC=C(C=C1)C1=CN=C2C=CC(N[C@H](C)C3=CC=CC(F)=C3)=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C23H24FN5O.C6H10O4/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18;7-5(8)3-1-2-4-6(9)10/h3-13,15-16H,14,25H2,1-2H3,(H,27,28);1-4H2,(H,7,8)(H,9,10)/t15-,16-;/m1./s1

> <INCHI_KEY>
DORJQZDOULKINH-QNBGGDODSA-N

> <FORMULA>
C29H34FN5O5

> <MOLECULAR_WEIGHT>
551.619

> <EXACT_MASS>
551.254397378

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9995774648638862

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79078678103725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[(2R)-2-aminopropoxy]phenyl}-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine; hexanedioic acid

> <JCHEM_LOGP>
4.033104792666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.722262414724565

> <JCHEM_PKA_STRONGEST_BASIC>
9.368164438815962

> <JCHEM_POLAR_SURFACE_AREA>
77.47

> <JCHEM_REFRACTIVITY>
127.37420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[(2R)-2-aminopropoxy]phenyl}-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine; adipic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18711

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
taletrectinib

> <SYNONYMS>
Taletrectinib adipate

$$$$