736083
  -OEChem-09132212433D

 37 40  0     1  0  0  0  0  0999 V2000
    2.7577    1.8894    0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    0.2388    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -1.6808   -0.0769 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3734   -1.1474    0.2252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2651    0.3657    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864   -1.8502   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    1.1612   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -0.8884    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    0.5305    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    0.9627   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -1.2769   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    0.1056   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -3.0897    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    2.5454   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    2.3583   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -2.1154   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    0.5972    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    3.1405   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -0.2463    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -1.6000   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556   -1.3144    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -1.7425   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -2.9213   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -0.8687    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -1.3297    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    1.1393    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219    0.5157   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -3.2580    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369   -3.7370   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -3.4354    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    3.1649   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    2.8863   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -3.1756   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    4.2147   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -2.2598   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    1.9193    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    1.1887    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 36  1  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16927

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=C1C(CCN2C)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m0/s1

> <INCHI_KEY>
VMWNQDUVQKEIOC-ZDUSSCGKSA-N

> <FORMULA>
C17H17NO2

> <MOLECULAR_WEIGHT>
267.328

> <EXACT_MASS>
267.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8343256126182149

> <JCHEM_AVERAGE_POLARIZABILITY>
29.542435797280802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S)-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,4-diol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.877939980284464

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.67552037596164

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.255194516228293

> <JCHEM_PKA_STRONGEST_BASIC>
7.720459090323013

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
79.98810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-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

$$$$