9950244
  -OEChem-12011917133D

 36 38  0     1  0  0  0  0  0999 V2000
    0.4086    1.4073   -1.1130 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -0.5774   -1.6195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    1.2493    1.3157 S   0  0  1  0  0  0  0  0  0  0  0  0
    4.2274    1.2353    1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -1.7885   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779    0.2062    2.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -2.7125    1.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -3.1501   -0.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.4245    0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    0.7419   -0.4678 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7301    1.0226    0.0939 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8684   -0.7382   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    1.3389    0.1922 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4503   -0.9824   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -0.1698   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    0.6232   -0.8070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3560    0.4748   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    0.4171    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469    1.4145   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    2.8047   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.3926    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    0.8510   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    1.5999    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    0.7830   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    1.6399   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -0.5545   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864    0.7402   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -0.6386    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.8635    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048    2.4566   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160    1.1872   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    3.3974    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    3.2287    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278    2.9253   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    1.6161    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -3.6527    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 35  1  0  0  0  0
  5 12  2  0  0  0  0
  7 21  1  0  0  0  0
  7 36  1  0  0  0  0
  8 21  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15284

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(S[C@H]3CC[S@@+]([O-])C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6+,7+,10-,21-/m1/s1

> <INCHI_KEY>
FLSUCZWOEMTFAQ-PRBGKLEPSA-N

> <FORMULA>
C12H15NO5S3

> <MOLECULAR_WEIGHT>
349.43

> <EXACT_MASS>
349.011236109

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.8806317034764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S)-3-{[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl}thiolan-1-ium-1-olate

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.3205261806666666

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.888108420709688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6487816870220278

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8100504298100617

> <JCHEM_POLAR_SURFACE_AREA>
94.91000000000001

> <JCHEM_REFRACTIVITY>
93.54009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,8,10a,11-tetrahydroxy-10,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$