57899889
  -OEChem-12161909333D

 32 35  0     1  0  0  0  0  0999 V2000
   -5.2131   -2.5749    0.0280 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    1.9241   -0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    3.1288   -0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -0.9282   -1.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -0.9195    0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    1.0043    0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -1.1887    0.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9059   -0.8943    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199   -0.4864    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -1.1176   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.2855    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -0.0929    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    1.2597   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -0.3189    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    0.9594   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    1.9127   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -1.4343    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    1.1985   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -1.2194    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    0.0732   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -2.2389    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -1.8112    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.1238    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    0.6063    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -0.8272    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -0.6379   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3843   -2.1862   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.0468   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -1.9315    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -2.4398    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    2.2030   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554    0.2233   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12357

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1)C1=NC2=C(OC3=C2C=C(Cl)C=C3)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1

> <INCHI_KEY>
JJWLXRKVUJDJKG-VIFPVBQESA-N

> <FORMULA>
C14H12ClN3O2

> <MOLECULAR_WEIGHT>
289.717

> <EXACT_MASS>
289.06180435

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8911635806480739

> <JCHEM_AVERAGE_POLARIZABILITY>
28.932171172615632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-4-[(2S)-pyrrolidin-2-yl]-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-6-one

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
0.6253237203044079

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.487715461649816

> <JCHEM_PKA_STRONGEST_BASIC>
9.472404876435906

> <JCHEM_POLAR_SURFACE_AREA>
66.63

> <JCHEM_REFRACTIVITY>
76.33389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1,3,4-thiadiazole-2-thiol

> <JCHEM_VEBER_RULE>
0

$$$$