3213
  -OEChem-10112211513D

 33 36  0     0  0  0  0  0  0999 V2000
   -1.4359    1.7331   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -1.2304   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    1.0569    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -0.4337    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.5504    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.6270    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -0.7559   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.8546   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -2.7022   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -1.5315    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    3.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707    1.1030   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.0552    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.6243   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.2993    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -0.0005   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    2.7380   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -3.0584   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -3.3013    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.9396    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -2.5596   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    3.3201    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    3.3195   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    3.6159    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    2.1144   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    2.1023    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -2.7037   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -2.1424   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032    0.1585   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    0.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17026

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C2C=CN=CC2=C(C)C2=C1NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3

> <INCHI_KEY>
CTSPAMFJBXKSOY-UHFFFAOYSA-N

> <FORMULA>
C17H14N2

> <MOLECULAR_WEIGHT>
246.313

> <EXACT_MASS>
246.115698459

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.013113030138726557

> <JCHEM_AVERAGE_POLARIZABILITY>
28.246488824023814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,11-dimethyl-6H-pyrido[4,3-b]carbazole

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.8895327976666665

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.044886967101736

> <JCHEM_PKA_STRONGEST_BASIC>
5.123435947070323

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
77.8479

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$