58212050
  -OEChem-05201910323D

 50 54  0     1  0  0  0  0  0999 V2000
   -0.5056   -3.7101    0.4044 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.9098   -0.1778   -0.4548 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826    0.2863   -0.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7108    2.0108    0.2772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -1.6816   -0.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6684   -2.8199    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -1.0602   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -1.7047    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -2.9806    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -0.6815   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    0.1091   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -1.1360    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -4.8933    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    0.0477    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -0.4963   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.0407   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    0.6587   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    0.9728    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    1.1611   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821    0.4187   -1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    0.6147   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103    1.7151    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068    2.0861   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632    2.6300    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    2.8151    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    1.8876    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    2.3597    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    1.5278    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -2.1453   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -2.4324    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -3.3820   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -2.7249    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -3.6326    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.6046   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -1.6263    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -5.4624    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -4.6364    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -5.5656    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -0.0922    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -1.0568   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    1.5675   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919    0.5473   -2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007    1.5869    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    2.2470   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608    3.1978    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7794    3.5274    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    2.5117    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    3.3545    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    3.0099    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567    1.3931   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  3 28  2  0  0  0  0
  4 28  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14878

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VCIBGDSRPUOBOG-QFIPXVFZSA-N/SDF?record_type=3d

> <SMILES>
CN1C[C@@H](C2=CC3=C(C=CC=C3)C=C2)C2=CC=C(C=C2C1)C1=NN=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)/t22-/m0/s1

> <INCHI_KEY>
VCIBGDSRPUOBOG-QFIPXVFZSA-N

> <FORMULA>
C24H22N4

> <MOLECULAR_WEIGHT>
366.468

> <EXACT_MASS>
366.184446724

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.05179883298295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(4S)-2-methyl-4-(naphthalen-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridazin-3-amine

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.043949530000001

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.911728699590597

> <JCHEM_POLAR_SURFACE_AREA>
55.040000000000006

> <JCHEM_REFRACTIVITY>
116.4116

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$