446994
  -OEChem-10051719533D

 32 31  0     1  0  0  0  0  0999 V2000
   -0.6633    0.5658   -0.3147 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533    1.5443   -0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -0.3270    0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    0.7056    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -1.1132   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -1.3147    1.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    0.5256   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.3058   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -0.1840   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.2893   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -0.6979   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281   -0.0649    0.3770 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6273    0.6509    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894    0.3349    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686   -0.0301    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504    1.4872   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.7510    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -1.0900   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    0.5949   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -1.1490    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.4077   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -1.2453   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -0.5000   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -0.8644   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957   -1.6389   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    0.7150    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    1.6059   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    0.8504    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204   -2.0396    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -1.1800    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986    1.8010   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8390    0.2649    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02337

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CCSCCCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1

> <INCHI_KEY>
BMONDXDFXRPNKQ-ZETCQYMHSA-N

> <FORMULA>
C9H17NO4S

> <MOLECULAR_WEIGHT>
235.301

> <EXACT_MASS>
235.087828727

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990085046542337

> <JCHEM_AVERAGE_POLARIZABILITY>
25.227468550727764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(3S)-3-amino-3-carboxypropyl]sulfanyl}pentanoic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.9481372780126096

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.617444090673764

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5529736055266063

> <JCHEM_PKA_STRONGEST_BASIC>
9.50232405741572

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
57.775200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$