Mrv2304 07182320362D          

 27 29  0  0  1  0            999 V2000
   -3.5535    0.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -1.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279   -0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    0.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9800    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    1.9833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    2.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    2.5581    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    1.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  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
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 16  6  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003271

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC1=NOC2=C1C1=C(C=CC=C1)C(=N[C@H]2CC(N)=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16ClN3O2.H2O/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11;/h2-9,16H,10H2,1H3,(H2,22,25);1H2/t16-;/m0./s1

> <INCHI_KEY>
LXMGXMQQJNULPR-NTISSMGPSA-N

> <FORMULA>
C20H18ClN3O3

> <MOLECULAR_WEIGHT>
383.83

> <EXACT_MASS>
383.1036692

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0965675235156214

> <JCHEM_AVERAGE_POLARIZABILITY>
37.75113119904873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(7S)-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]acetamide hydrate

> <JCHEM_LOGP>
3.0551709653333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.493708315338399

> <JCHEM_PKA_STRONGEST_BASIC>
3.641505693182338

> <JCHEM_POLAR_SURFACE_AREA>
81.47999999999999

> <JCHEM_REFRACTIVITY>
100.2703

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(7S)-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]acetamide hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003271

> <NAME>
Pelabresib monohydrate

> <DRUG_DRUGBANK_ID>
DB17129

> <DRUG_NAME>
Pelabresib anhydrous

> <CAS_NUMBER>
1845726-14-8

> <UNII>
306QR91I9R

$$$$