9824131
  -OEChem-10061700073D

 58 60  0     1  0  0  0  0  0999 V2000
    5.1118    1.0853   -0.1081 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -1.8925   -1.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -1.2932   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.0295   -2.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.1506    1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    1.4395   -1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -1.3160    0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.4736   -0.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -0.5690    1.2235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2945   -1.3274    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -1.9979   -0.8126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4102   -1.8286    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -2.6983   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    0.9091    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -0.2439    0.2969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3993   -1.2509   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    1.1873   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    1.6868    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -0.9682   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    1.5498    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    3.0566    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    2.9054    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    3.6608    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -0.2532    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -0.5374    0.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0954   -1.5955    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357   -1.9062    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -2.9071    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    1.9623   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    3.4359   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -0.5747    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -2.2082    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -0.7298    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -2.7438   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294   -3.0787   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930   -3.5892    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -0.9940    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -2.4154    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -0.4275    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    1.8679    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    1.3293   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337    1.0091    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977   -0.7791   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    3.6651   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587    3.3659    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302    4.7153    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -0.8982   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -1.2355    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -0.6299   -2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973   -1.0351    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871   -2.2320   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   -2.7047    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -3.3040   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -2.7670    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6607    3.6133    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665    3.9210   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06604

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CCC[C@H](N1C(=O)[C@H](CC1=C2C=CC=C1)NC(=O)[C@@H](SC(C)=O)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1

> <INCHI_KEY>
FXKFFTMLFPWYFH-RDGPPVDQSA-N

> <FORMULA>
C22H28N2O5S

> <MOLECULAR_WEIGHT>
432.533

> <EXACT_MASS>
432.171892706

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996070608728201

> <JCHEM_AVERAGE_POLARIZABILITY>
44.90111236919192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,9S)-9-[(2S)-2-(acetylsulfanyl)-3-methylbutanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),12,14-triene-6-carboxylic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.4116037146666662

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.358325878411348

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.599314252041095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.536622220279272

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
113.15890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$