97535
  -OEChem-10051719553D

 51 51  0     1  0  0  0  0  0999 V2000
    2.0304   -1.6625    0.7488 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    2.4226    2.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    1.4083   -1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    1.2156   -2.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150    0.9525   -0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034   -1.1494   -0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   -0.4154   -2.2236 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6826   -2.5836   -2.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032   -0.3018   -0.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445   -2.5137    1.5917 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5137   -2.2740   -0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    1.3623    0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    1.1521    0.7681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    3.6374    0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -1.5896   -1.8198 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9251   -2.3266    0.5167 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1817    1.1294    1.0596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5120    2.7938    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    2.0972   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -0.1962    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    2.9662   -0.5581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1416    1.9961    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.2554    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -1.8569    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    1.6232   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -1.8023   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    1.2154    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -2.0677    1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -1.9585   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -2.1691    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -2.2238    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445   -0.1362   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    1.9402    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669    2.2124    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    3.7778    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    1.0806   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    2.6475   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -0.1850    2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -0.3203    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    1.0370   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    3.5672   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    1.0494    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827    4.5463    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4985    3.8262   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807    1.6351    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575    1.8620   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -2.1300    2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.9108   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -2.3890    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    0.3391   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -2.0172   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4 25  1  0  0  0  0
  4 50  1  0  0  0  0
  5 25  2  0  0  0  0
  6 32  1  0  0  0  0
  6 51  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  9 32  2  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 40  1  0  0  0  0
 13 23  1  0  0  0  0
 13 27  1  0  0  0  0
 13 42  1  0  0  0  0
 14 21  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 26  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 32  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 31 49  1  0  0  0  0
M  CHG  4   7  -1  10  -1  15   1  16   1
M  END
> <DATABASE_ID>
DB02458

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CCC(=O)N[C@@]([H])(CSC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1

> <INCHI_KEY>
FXEUKVKGTKDDIQ-UWVGGRQHSA-N

> <FORMULA>
C16H19N5O10S

> <MOLECULAR_WEIGHT>
473.415

> <EXACT_MASS>
473.085262543

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0048812688004727

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87723477450588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-3.297871065415535

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8812041771420285

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5947150355937323

> <JCHEM_PKA_STRONGEST_BASIC>
9.30631875603718

> <JCHEM_POLAR_SURFACE_AREA>
250.45999999999995

> <JCHEM_REFRACTIVITY>
108.34049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$