5773
  -OEChem-01162021363D

 45 48  0     1  0  0  0  0  0999 V2000
    0.6501   -0.9429   -0.2528 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478   -1.1598    1.9333 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    3.7029   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714    2.6984    2.2693 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0730    2.9383    0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.6847   -2.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    1.5310   -0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    1.2932   -0.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -1.0867    0.4295 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3443    0.5925   -1.1555 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5108    1.6049   -1.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5551    2.5559   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    1.2602    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767   -0.0092    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -1.2322    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.4027    1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    2.4192    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.8532   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0588    0.6084   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -2.4135    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9517   -0.3503   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -0.8256    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -3.0854   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8428   -0.9687   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836   -2.3510   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -1.9436   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -3.1265    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -2.8447    1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    0.4725   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127    1.9778   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   -1.5963   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421   -2.0331    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    1.3855    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    0.4447    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.0780    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    0.8125   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    1.3142    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -2.9389    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9471    0.7211   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893   -4.1640   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5726   -0.3850   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591   -1.9353   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4725   -2.8561   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253   -4.1329   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270   -3.5477    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 33  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
DB09008

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1

> <INCHI_KEY>
CZTQZXZIADLWOZ-CRAIPNDOSA-N

> <FORMULA>
C19H17N3O4S2

> <MOLECULAR_WEIGHT>
415.486

> <EXACT_MASS>
415.066047427

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0027190106743945064

> <JCHEM_AVERAGE_POLARIZABILITY>
41.4871630342285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-2-carboxylato-7-{[1-hydroxy-2-(thiophen-2-yl)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-2.2744662788050785

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.530146187677464

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0590808852597124

> <JCHEM_PKA_STRONGEST_BASIC>
-0.017076763719868864

> <JCHEM_POLAR_SURFACE_AREA>
96.91

> <JCHEM_REFRACTIVITY>
117.79649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

$$$$