Mrv1909 04282314442D          

 51 57  0  0  1  0            999 V2000
   -2.2213    3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951    2.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630   -4.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -4.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -3.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    4.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    3.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -3.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    4.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    3.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    3.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    2.6782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8163    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -3.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.6674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    1.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    0.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    2.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    1.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    0.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    3.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    2.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    1.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    4.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970   -0.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -2.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    4.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    2.0651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
 25  7  1  0  0  0  0
  8 27  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
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 16 45  1  0  0  0  0
 17 28  2  0  0  0  0
 17 30  1  0  0  0  0
 18 50  1  0  0  0  0
 18 24  2  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  3  0  0  0  0
 25 20  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 40  2  0  0  0  0
 23 41  1  0  0  0  0
 24 35  1  0  0  0  0
 25 51  1  6  0  0  0
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 26 43  1  0  0  0  0
 27 49  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 32  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 42  2  0  0  0  0
 33 39  1  0  0  0  0
 33 40  1  0  0  0  0
 34 41  2  0  0  0  0
 34 46  1  0  0  0  0
 35 44  1  0  0  0  0
 35 47  2  0  0  0  0
 36 45  1  0  0  0  0
 42 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17709

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\C#N)C(=O)N1CCC[C@]([H])(C1)N1N=C(C2=C(N)N=CN=C12)C1=C(F)C=C(OC2=CC=CC=C2)C=C1)C(C)(C)N1CCN(CC1)C1COC1

> <INCHI_IDENTIFIER>
InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1

> <INCHI_KEY>
LCFFREMLXLZNHE-GBOLQPHISA-N

> <FORMULA>
C36H40FN9O3

> <MOLECULAR_WEIGHT>
665.774

> <EXACT_MASS>
665.323814347

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.036130731924519

> <JCHEM_AVERAGE_POLARIZABILITY>
69.67512398547072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(E)-(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

> <JCHEM_LOGP>
3.7849351199999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
138.65999999999997

> <JCHEM_REFRACTIVITY>
196.37089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(E)-(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17709

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rilzabrutinib

> <SYNONYMS>
(e/z)-(r)-2-(3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile; 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-.alpha.-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-.beta.-oxo-, (.alpha.e/z,3r)-

$$$$