656629
  -OEChem-10051719253D

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    4.0207    2.5959   -0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    1.1275   -1.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -1.8934    1.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1495   -1.6277   -0.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -1.1467    0.7206 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5207    1.3518    0.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9431   -0.8157    1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    1.6197    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278    0.5226    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -1.6552   -0.4112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6934   -0.2116   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -2.2092   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -2.9046   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    1.6544   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -1.7511    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103   -1.7189   -0.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3383   -0.6288    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    0.7600    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    1.3211    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    1.4419   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    2.6022    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    2.7230   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    3.3031   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -1.9613    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    2.0492    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -0.7780    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898   -1.6150    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    2.5995    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    1.6517    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    0.7250    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316    0.5047    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -2.2900    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1961   -3.7017   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00886

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CCC[C@H](N1C(=O)[C@H](CCS2)NC(=O)[C@@H](S)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1

> <INCHI_KEY>
LVRLSYPNFFBYCZ-VGWMRTNUSA-N

> <FORMULA>
C19H24N2O4S2

> <MOLECULAR_WEIGHT>
408.53

> <EXACT_MASS>
408.117749609

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.798642579360504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,7S,10aS)-5-oxo-4-[(2S)-3-phenyl-2-sulfanylpropanamido]-octahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.061547748333332

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.280013648931325

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7673110983519473

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5925315989828106

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
106.6794

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
omapatrilat

> <JCHEM_VEBER_RULE>
0

$$$$