56654642
  -OEChem-09142217413D

 50 51  0     0  0  0  0  0  0999 V2000
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   -0.0151   -1.8836   -2.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -2.6712    0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    1.3946   -0.4043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    1.1587   -2.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -1.5804    1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466   -2.1022   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -0.4783    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -3.1598   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639    0.7044    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    1.4326    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -2.0635   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -1.6368   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    1.9552   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    1.8395   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -1.5545   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -1.3189    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    2.6323    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -0.8368    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -1.1545   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -0.9190    1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    2.4007   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641    3.1938    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    3.0779   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -0.4092    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -2.4045    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -1.1939    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -2.5277   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -1.2937   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511   -0.1357    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946   -0.8880    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -3.5091   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -4.0240    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690    1.4480    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    0.4229   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -2.8434    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    0.9117   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -1.8005   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -1.3366    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    2.7647    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814   -1.0927   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -0.6643    2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    2.3166   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    3.7197    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    3.5134   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958    0.6780    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -0.7007    2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -0.8780    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    1.0814   -3.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    0.7171   -2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 36  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16955

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1)C(=O)NCCCCCC(=O)NC1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)

> <INCHI_KEY>
VOPDXHFYDJAYNS-UHFFFAOYSA-N

> <FORMULA>
C20H25N3O2

> <MOLECULAR_WEIGHT>
339.439

> <EXACT_MASS>
339.194677057

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00028541043995198483

> <JCHEM_AVERAGE_POLARIZABILITY>
39.159510232222665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminophenyl)-6-[(4-methylphenyl)formamido]hexanamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.0591540886666673

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.268560901100498

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.984677527712847

> <JCHEM_PKA_STRONGEST_BASIC>
3.4557596643695487

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
102.79299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-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

$$$$