71736
  -OEChem-10061700303D

 48 51  0     1  0  0  0  0  0999 V2000
    6.8652    2.9024    1.4140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    3.3712   -1.4522 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -0.1661    1.1968 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    0.9101   -0.4359 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0773    2.5090   -1.1627 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -4.0990   -1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -3.5335    0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -2.3145    0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -2.4163   -1.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    4.2861    0.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -2.3970    0.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -2.0414   -0.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    0.3254   -0.7577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331    0.9634    0.8762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2105    1.4955    0.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -1.9663    1.2751 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6814   -2.7711    0.4442 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4442   -3.2945   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -1.9059    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -0.7710    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    0.1009    1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -0.2073    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -1.8737   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -2.6255   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401   -1.0794   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509    0.9326    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    1.1343   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601    1.4163   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    2.2207    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    2.4356   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    3.0965   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4158    2.3169   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6729    3.0457   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -2.3746    2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -3.5742    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -0.0748    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    1.1608    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -1.6301   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048    0.3164    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -1.0130    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -1.2775   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730   -1.4498   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719   -4.0376   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    0.2515    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    0.6085   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4199    2.8119    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0930    2.7667   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5098    4.1282   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  2  0  0  0  0
  7 24  1  0  0  0  0
  7 43  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 31  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 38  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  2  0  0  0  0
 15 32  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 27 45  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 46  1  0  0  0  0
 33 47  1  0  0  0  0
 33 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13778

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN=C(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN2C=C(Cl)C(=O)C(Cl)=C2)C3=O)C(O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1

> <INCHI_KEY>
VTLCNEGVSVJLDN-MLGOLLRUSA-N

> <FORMULA>
C18H15Cl2N5O5S3

> <MOLECULAR_WEIGHT>
548.43

> <EXACT_MASS>
546.9612375

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
49.54874438215715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[2-(3,5-dichloro-4-oxo-1,4-dihydropyridin-1-yl)acetamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.1062490916666667

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.997822443785834

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.190912677615719

> <JCHEM_PKA_STRONGEST_BASIC>
0.23848973149388475

> <JCHEM_POLAR_SURFACE_AREA>
132.79999999999998

> <JCHEM_REFRACTIVITY>
128.81529999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazedone

> <JCHEM_VEBER_RULE>
0

$$$$