1082
  -OEChem-10051720473D

 41 40  0     1  0  0  0  0  0999 V2000
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    1.5615    0.9683   -1.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7802   -1.3635    1.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -1.8437    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    3.5014    0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464   -0.4348    0.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859   -2.3832    0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    0.0898   -0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -0.9677   -1.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264    0.8558   -0.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.2267   -0.8086 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9972    0.6302   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831    0.2101    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128    0.4329    0.3399 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4775    0.4769   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275    1.5944   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -0.9452   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037   -1.0304    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810   -1.9939   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    3.5126    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687   -1.6441    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    0.1341   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    1.6859   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    0.0552   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    0.7565    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -0.8622    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161    1.0221    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
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 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05446

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(CCC(=O)NC(CSCO)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)

> <INCHI_KEY>
PIUSLWSYOYFRFR-UHFFFAOYSA-N

> <FORMULA>
C11H19N3O7S

> <MOLECULAR_WEIGHT>
337.349

> <EXACT_MASS>
337.094370667

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0044014035414754

> <JCHEM_AVERAGE_POLARIZABILITY>
32.239108488977784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
-3.16

> <JCHEM_LOGP>
-5.546883718643985

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6667948135698616

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7902878525377848

> <JCHEM_PKA_STRONGEST_BASIC>
9.311248246554086

> <JCHEM_POLAR_SURFACE_AREA>
179.05

> <JCHEM_REFRACTIVITY>
75.20210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$