5186
  -OEChem-10112214463D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.9388   -2.6050    0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    1.9928    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -0.0659    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4461    1.9476   -0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -0.3145    0.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    0.8729   -0.7711 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -0.6225   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -0.5605    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -0.8560    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    0.1611   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -1.1625    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    1.2539    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -0.9261   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.4383    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    1.0268    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603    0.4016   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363   -1.1897   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -2.2345   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    2.5656    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355   -0.6828   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    1.7214   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -1.9917   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    2.7953   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782   -0.0891    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    0.3104   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791   -1.4249   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.4991    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.2372    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -0.0417    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -1.7894    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.0145   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -1.7262   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076   -1.3261   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -2.1267   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -3.2647    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    3.4207    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4887   -0.5175   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0687    1.9254   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592   -2.8232   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    3.8126   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429    0.8502   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243    2.0983   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  2  0  0  0  0
  4  6  1  0  0  0  0
  4 42  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 24  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17053

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ONC(=O)CCCCCN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)

> <INCHI_KEY>
JTDYUFSDZATMKU-UHFFFAOYSA-N

> <FORMULA>
C18H18N2O4

> <MOLECULAR_WEIGHT>
326.352

> <EXACT_MASS>
326.126657068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012221415155084748

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14969267381243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}-N-hydroxyhexanamide

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.9892460993333334

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.28717928647927

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907538111131416

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4628171989107965

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
88.9895

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 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

$$$$