6445533
  -OEChem-10112213263D

 53 55  0     1  0  0  0  0  0999 V2000
    5.9245    2.0512    2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330    1.5549   -0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154   -0.3144    1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    1.1081   -0.2823 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.3095   -2.2963    1.7634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209   -0.1811    1.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    0.1970   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -1.2591   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -1.7798   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    2.3527   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719    1.3900    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -2.4500   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -2.7631    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -1.7005    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    2.2020   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    1.8047    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -2.8214   -1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -3.4318    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    1.5489    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    2.7150   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -3.4908   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -3.7902   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529    1.4093    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    2.5752   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515    1.9224   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973    1.7760   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    0.8681    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451    0.8027    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    0.2120   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.4982   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -1.8796   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.3722   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    2.7146   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603    3.1584    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584    2.1532   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230    0.5117    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -1.2787    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -2.3816    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    2.7196    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774    1.0110    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -2.5943   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962   -3.6647    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    1.1610    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    3.2260   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -3.7789   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -4.3102   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    0.9138    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    2.9803   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    2.3033    2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    2.4598   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    0.1457    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -0.8667    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081    0.2028    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 49  1  0  0  0  0
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  4  7  1  0  0  0  0
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  4 11  1  0  0  0  0
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  7  8  1  0  0  0  0
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  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB17034

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCN(CCC1=CNC2=CC=CC=C12)CC1=CC=C(\C=C\C(=O)NO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+

> <INCHI_KEY>
BWDQBBCUWLSASG-MDZDMXLPSA-N

> <FORMULA>
C22H25N3O3

> <MOLECULAR_WEIGHT>
379.46

> <EXACT_MASS>
379.189591677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9904258216128091

> <JCHEM_AVERAGE_POLARIZABILITY>
42.3736064326763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol-3-yl)ethyl]amino]methyl}phenyl)prop-2-enamide

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.0541449655653063

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.073416460329502

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.782095538578346

> <JCHEM_PKA_STRONGEST_BASIC>
9.164573915230497

> <JCHEM_POLAR_SURFACE_AREA>
88.59

> <JCHEM_REFRACTIVITY>
111.9358

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-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>
0

$$$$