Mrv1718011061709422D          

 33 36  0  0  0  0            999 V2000
   -0.4432    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -0.5849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3319   -0.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -0.8312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472   -0.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -1.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11794

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC1=CC=C(C=C1)C1=NOC(=C1)C1=NC(=CN=C1N)C1=CC=C(C=C1)S(=O)(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)

> <INCHI_KEY>
JZCWLJDSIRUGIN-UHFFFAOYSA-N

> <FORMULA>
C24H25N5O3S

> <MOLECULAR_WEIGHT>
463.56

> <EXACT_MASS>
463.167810859

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
50.75552106386192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-{4-[(methylamino)methyl]phenyl}-1,2-oxazol-5-yl)-5-[4-(propane-2-sulfonyl)phenyl]pyrazin-2-amine

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.163624911000001

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.37770001618734

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.519290814298213

> <JCHEM_PKA_STRONGEST_BASIC>
9.222828092017512

> <JCHEM_POLAR_SURFACE_AREA>
124.0

> <JCHEM_REFRACTIVITY>
128.6232

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-{4-[(methylamino)methyl]phenyl}-1,2-oxazol-5-yl)-5-[4-(propane-2-sulfonyl)phenyl]pyrazin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11794

> <SECONDARY_ACCESSION_NUMBERS>
DB13922

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Berzosertib

> <SYNONYMS>
Berzosertib

$$$$