5496628
  -OEChem-10051719503D

 46 49  0     1  0  0  0  0  0999 V2000
   -0.5475   -0.4608   -2.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -3.8774    1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4536    0.7809   -1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.9390   -1.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721   -2.6320   -1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -4.2491   -0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3180    2.6642    0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333    2.8224    0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -1.1458    0.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9950   -1.9901    0.4571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4750   -1.3765    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.8100   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -0.2667    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -0.5799   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.5148   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -3.4782    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972   -0.3560   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    0.6017   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    0.8177    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -0.6615    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    0.6807   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.6992   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    1.7561    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    1.6326    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    1.8543    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    0.4648    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273    2.0397   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975    3.6457   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.0854    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -1.6874    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -2.3330    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -1.4518    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -2.6774   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -1.8281   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -1.1981   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    0.6694   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    0.8702    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -1.5940    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    2.7038    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    0.4166    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -0.7106   -3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -4.8389    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0649    1.8687   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0234    2.7216   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    4.4908    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    4.0333   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 41  1  0  0  0  0
  2 16  1  0  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 23  1  0  0  0  0
  7 27  1  0  0  0  0
  8 24  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  2  0  0  0  0
 19 37  1  0  0  0  0
 20 26  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02154

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=C2OCOC2=C1)(C(O)=O)[C@]([H])(CC1=CC=C2OCOC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1

> <INCHI_KEY>
FFYBYVPVYLMLAR-KBPBESRZSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.3521

> <EXACT_MASS>
386.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9916267422133358

> <JCHEM_AVERAGE_POLARIZABILITY>
38.2119870113141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2,3-bis[(2H-1,3-benzodioxol-5-yl)methyl]butanedioic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
3.0907017999999993

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.209954645915158

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2392187700870414

> <JCHEM_PKA_STRONGEST_BASIC>
-4.440380823187553

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
93.61180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$