Mrv2304 09082320292D          

 36 41  0  0  1  0            999 V2000
    4.0935   -4.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784   -3.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482   -2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838   -3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989   -3.7926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -1.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -0.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    2.6255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9107    2.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18060

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC=N1)C1=NC(=CO1)C(=O)NC1=C(N=C2N=C(OC2=C1)N1CCOCC1)N1CC[C@@H](O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N7O5/c1-14-10-15(2-4-25-14)23-27-18(13-35-23)22(33)26-17-11-19-20(28-21(17)31-5-3-16(32)12-31)29-24(36-19)30-6-8-34-9-7-30/h2,4,10-11,13,16,32H,3,5-9,12H2,1H3,(H,26,33)/t16-/m1/s1

> <INCHI_KEY>
SJHNWSAWWOAWJH-MRXNPFEDSA-N

> <FORMULA>
C24H25N7O5

> <MOLECULAR_WEIGHT>
491.508

> <EXACT_MASS>
491.191716933

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0027261437417363

> <JCHEM_AVERAGE_POLARIZABILITY>
52.40755928021936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(morpholin-4-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl}-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide

> <JCHEM_LOGP>
1.3196866956666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.835268505675714

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.922011224842723

> <JCHEM_PKA_STRONGEST_BASIC>
3.5170812331407664

> <JCHEM_POLAR_SURFACE_AREA>
142.88

> <JCHEM_REFRACTIVITY>
142.1235

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(morpholin-4-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl}-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18060

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Emavusertib

> <SYNONYMS>
4-oxazolecarboxamide, n-(5-((3r)-3-hydroxy-1-pyrrolidinyl)-2-(4-morpholinyl)oxazolo(4,5-b)pyridin-6-yl)-2-(2-methyl-4-pyridinyl)-

$$$$