Mrv2304 12082318352D          

 28 31  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629    2.9519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    2.6499    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649    1.8249    0.0000 F   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
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18706

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C)=C2CN(CC2=N1)C(=O)CC1CN(C1)C1=CC=NC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H21F3N4O/c1-12-5-13(2)25-17-11-27(10-16(12)17)19(28)6-14-8-26(9-14)15-3-4-24-18(7-15)20(21,22)23/h3-5,7,14H,6,8-11H2,1-2H3

> <INCHI_KEY>
DTCZNKWBDTXEBS-UHFFFAOYSA-N

> <FORMULA>
C20H21F3N4O

> <MOLECULAR_WEIGHT>
390.41

> <EXACT_MASS>
390.166745801

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.995791365197948

> <JCHEM_AVERAGE_POLARIZABILITY>
39.90105228399382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2,4-dimethyl-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-2-{1-[2-(trifluoromethyl)pyridin-4-yl]azetidin-3-yl}ethan-1-one

> <JCHEM_LOGP>
2.2441022680000016

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.53529429575895

> <JCHEM_POLAR_SURFACE_AREA>
49.330000000000005

> <JCHEM_REFRACTIVITY>
99.24700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,4-dimethyl-5H,7H-pyrrolo[3,4-b]pyridin-6-yl}-2-{1-[2-(trifluoromethyl)pyridin-4-yl]azetidin-3-yl}ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18706

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Emraclidine

> <SYNONYMS>
CVL-231; Emraclidine; Ethanone, 1-(5,7-dihydro-2,4-dimethyl-6h-pyrrolo(3,4-b)pyridin-6-yl)-2-(1-(2-(trifluoromethyl)-4-pyridinyl)-3-azetidinyl)-

$$$$