Mrv1909 11172222192D          

 26 29  0  0  1  0            999 V2000
    1.6288    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    1.1821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    2.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    3.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    3.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5731    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    4.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    4.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    3.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    4.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    5.3496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    5.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    4.5425    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  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17129

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t16-/m0/s1

> <INCHI_KEY>
GCWIQUVXWZWCLE-INIZCTEOSA-N

> <FORMULA>
C20H16ClN3O2

> <MOLECULAR_WEIGHT>
365.82

> <EXACT_MASS>
365.0931045

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004371687831201782

> <JCHEM_AVERAGE_POLARIZABILITY>
37.76622112710163

> <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

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.0551709653333337

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.493708315270496

> <JCHEM_PKA_STRONGEST_BASIC>
3.640903440805359

> <JCHEM_POLAR_SURFACE_AREA>
81.47999999999999

> <JCHEM_REFRACTIVITY>
100.2703

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3-(¹⁸F)fluorophenyl]methyl}guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17129

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pelabresib anhydrous

> <SYNONYMS>
2-((4s)-6-(4-chlorophenyl)-1-methyl-4h-isoxazolo(5,4-d)(2)benzazepin-4-yl)acetamide; 4h-isoxazolo(5,4-d)(2)benzazepine-4-acetamide, 6-(4-chlorophenyl)-1-methyl-, (4s); CPI-0610 anhydrous; Pelabresib

> <SALTS>
Pelabresib monohydrate

$$$$