43708
  -OEChem-10051719103D

 57 60  0     1  0  0  0  0  0999 V2000
    2.0077    0.4809   -1.4868 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    0.0541   -0.7280 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279   -3.7037   -1.5555 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    3.0070    2.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    4.0361    0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    2.1151    2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.2501   -0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    2.3393    0.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.9303    0.8614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149   -0.7118   -0.9968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146   -2.9318    1.9924 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322   -2.5141    0.2665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    1.1424   -2.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665   -0.3293   -1.5659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797    0.8055   -2.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -4.2935   -0.8385 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    2.1079   -0.7508 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3119    2.1734    0.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1104    2.6308    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    2.2352    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    1.6249   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.9209   -2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    1.5410   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    2.7568    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390    0.5693    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6258   -0.7711    1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -1.9114    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864    0.1942   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531   -1.9255   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624   -1.6777    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561   -2.4018   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -3.4813   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -2.7119    3.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926   -3.5502    1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    2.9330   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489    2.9770    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   -0.0183   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    1.5583   -2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866    0.2837    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    2.4198   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    1.5329   -2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -0.7265    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912   -0.9299    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    4.4246    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9758   -2.6278   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592   -2.3475   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -0.9408    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5657   -1.2391    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654   -2.0793   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8719   -3.6627    3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326   -2.0467    3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491   -2.2744    3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -3.9790    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078   -4.4004    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -2.8527    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -5.0293   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -4.1953   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  2  0  0  0  0
  5 24  1  0  0  0  0
  5 44  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
  9 39  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
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 11 30  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 18 36  1  0  0  0  0
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 26 43  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 49  1  0  0  0  0
 33 50  1  0  0  0  0
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 34 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00229

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1

> <INCHI_KEY>
QYQDKDWGWDOFFU-IUODEOHRSA-N

> <FORMULA>
C18H23N9O4S3

> <MOLECULAR_WEIGHT>
525.628

> <EXACT_MASS>
525.103512339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03997111994864155

> <JCHEM_AVERAGE_POLARIZABILITY>
49.868318320031484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-3.086673917079048

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.255530675454443

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.599421525454837

> <JCHEM_PKA_STRONGEST_BASIC>
8.344601293562485

> <JCHEM_POLAR_SURFACE_AREA>
172.46

> <JCHEM_REFRACTIVITY>
142.33649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$