575
  Mrv0541 02241213142D          

 27 30  0  0  0  0            999 V2000
    1.4833    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    2.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    2.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388    3.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    3.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -1.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -4.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -3.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -2.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -2.3257    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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>
InChIKey=JFEKAVPMVOLVTH-UNOMPAQXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.800192920785726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
425.073889546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20BrN3O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
1.9399344417815771

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
426.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.84869427865278

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.319080211104982

> <JCHEM_PKA_STRONGEST_BASIC>
9.501647935926623

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
111.41879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-03 g/l

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

> <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

$$$$