441199
  -OEChem-10051719343D

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    0.9670    2.0023    0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4526    1.7713   -0.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5039    1.1137    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -0.0412    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2661    0.3298   -1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   -1.1278   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    0.9577   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3280    4.3199   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    0.2877   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -1.1154   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -2.1493   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766   -0.9953   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -3.3375   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -3.1667   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01331

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1

> <INCHI_KEY>
WZOZEZRFJCJXNZ-ZBFHGGJFSA-N

> <FORMULA>
C16H17N3O7S2

> <MOLECULAR_WEIGHT>
427.452

> <EXACT_MASS>
427.050791293

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998595909620468

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46932898276823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.28835905266666645

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.968089935497765

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3946375366655706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.843469463572101

> <JCHEM_POLAR_SURFACE_AREA>
148.26

> <JCHEM_REFRACTIVITY>
98.76430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$