445707
  -OEChem-11261922293D

 50 50  0     1  0  0  0  0  0999 V2000
   -1.4660    0.4162    0.2460 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -1.3022    2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -2.8845   -1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    1.3444   -2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885    2.6070   -0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -2.1898   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135   -4.0968   -1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -1.3308    0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -3.3616    0.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1878    0.4034    0.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -1.8401    0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8541   -0.3010    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -0.5592   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -0.7236    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415    0.1791   -0.3819 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4644   -1.1033    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -2.7464   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    1.5561    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    1.5055   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    2.6685    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -4.2475   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    2.5134    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    3.8556    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    3.5451   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    4.8873   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -3.5269   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    4.7319   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -2.4783    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -1.2231    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    0.4414    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    0.3684   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -1.2820   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -0.1314    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -1.1405    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -1.1099   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265   -0.5626   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    1.9793    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    1.0016    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -3.2084    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772   -0.4629    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9323    0.6431   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -4.9684    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -4.7654   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613    1.5931    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    3.9889    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0168    3.4241   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486    5.8115   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    2.2045   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163    5.5352   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862   -1.7437   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 48  1  0  0  0  0
  5 19  2  0  0  0  0
  6 26  1  0  0  0  0
  6 50  1  0  0  0  0
  7 26  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 35  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 39  1  0  0  0  0
 10 15  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03602

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSCC1=CC=CC=C1)C(=O)N([H])CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1

> <INCHI_KEY>
XYJWEQWNNKNSFU-STQMWFEESA-N

> <FORMULA>
C17H23N3O6S

> <MOLECULAR_WEIGHT>
397.446

> <EXACT_MASS>
397.130756173

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.509015343276445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-2.880050818050463

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.679100392060432

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8074125609174443

> <JCHEM_PKA_STRONGEST_BASIC>
9.311596528776086

> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002

> <JCHEM_REFRACTIVITY>
98.42770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$