Mrv1909 01032022292D          

 27 30  0  0  0  0            999 V2000
   -2.6976    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -1.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    0.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    0.2309    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    1.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    0.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07156

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=CC=C2C(=O)NC(=O)\C(=C/NC3=CC=C(CN4CCCC4)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12-

> <INCHI_KEY>
JFEKAVPMVOLVTH-UNOMPAQXSA-N

> <FORMULA>
C21H20BrN3O2

> <MOLECULAR_WEIGHT>
426.306

> <EXACT_MASS>
425.073889546

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9497907454868287

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96136485630933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-6-bromo-4-[({4-[(pyrrolidin-1-yl)methyl]phenyl}amino)methylidene]-1,2,3,4-tetrahydroisoquinoline-1,3-dione

> <JCHEM_LOGP>
1.9973665258550164

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.84869427865278

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.312447986339867

> <JCHEM_PKA_STRONGEST_BASIC>
9.423590160694394

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
111.41879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07156

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione

$$$$