6419834
  -OEChem-10112215193D

 41 43  0     0  0  0  0  0  0999 V2000
   -4.0630   -1.1328   -0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -0.5218    1.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994    0.9607   -0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    1.9812    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -0.9187    1.6451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    0.8723   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    0.0572   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    0.7019   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    1.8897    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.1996   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    0.7828   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    0.0608   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -0.6251    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -0.4446    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -1.2479   -1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    2.9584    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    0.4546   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.2429   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709   -0.9414    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    0.1446   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073   -0.5465   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734   -1.7097   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2479   -3.2181   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    2.7507    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    1.2314   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -1.3129   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -1.4071   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -2.0675   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798   -1.4121    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    2.5391    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    3.6845    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    3.4994    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.9874   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -1.4735    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647    0.4411   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691   -0.7745   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8930   -1.3704    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358   -1.3932   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2327   -3.6925   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113   -3.5691   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709   -3.5474    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
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 13 19  2  0  0  0  0
 15 26  1  0  0  0  0
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 17 20  1  0  0  0  0
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 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17061

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=CC=C3)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O3/c1-4-23-18(22)16-10(2)15(19-11(16)3)9-13-12-7-5-6-8-14(12)20-17(13)21/h5-9,19H,4H2,1-3H3,(H,20,21)/b13-9-

> <INCHI_KEY>
PMUJUSJUVIXDQC-LCYFTJDESA-N

> <FORMULA>
C18H18N2O3

> <MOLECULAR_WEIGHT>
310.353

> <EXACT_MASS>
310.131742448

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.151529433623091e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
34.435541145852355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2,4-dimethyl-5-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrole-3-carboxylate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.338383004333334

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.107259327589977

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.288695861190664

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0676114439923574

> <JCHEM_POLAR_SURFACE_AREA>
71.19

> <JCHEM_REFRACTIVITY>
91.33240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 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>
0

$$$$