17753992
  -OEChem-12241909263D

 54 54  0     1  0  0  0  0  0999 V2000
    4.8652    0.7407    3.1122 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    2.1641   -2.3555 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -1.3077    0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   -1.1687   -1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    4.4524   -1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -3.6279   -2.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    4.9159   -1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -3.8985   -0.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815   -1.2320    2.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5497   -1.2633    2.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -0.7297   -1.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    0.4891    0.2287 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -5.5261    0.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    3.6860   -0.6468 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0266    0.3568   -1.0047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1301   -3.3810    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -2.5449   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021    1.4585   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -4.5084   -0.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4817   -1.4766   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -0.2121   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    3.2992   -0.9221 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3258   -3.9980   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537    0.1572    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    3.0088    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    1.8715    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    3.4703    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -0.8432    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932    1.1957    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    2.7946    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    1.6573    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    0.7806   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524   -2.7264    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -3.8078    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -3.1924   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -2.0472   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    1.0430   -3.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    2.2597   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.9896   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   -4.9927   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    2.8262   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    1.2679    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -6.3081    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -5.9077    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    1.0832    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930   -0.2557   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    1.4612    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    4.3515   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    4.8777   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -3.2869   -2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    0.3087    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    3.1665    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    5.5364   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -1.8821    2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  5 49  1  0  0  0  0
  6 23  1  0  0  0  0
  6 50  1  0  0  0  0
  7 14  1  0  0  0  0
  7 53  1  0  0  0  0
  8 23  2  0  0  0  0
  9 28  1  0  0  0  0
  9 54  1  0  0  0  0
 10 28  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 39  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 42  1  0  0  0  0
 13 19  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 22  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 30  2  0  0  0  0
 27 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03889

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17-/m0/s1

> <INCHI_KEY>
OGZMPQOWGQBWAV-PRXAMGSTSA-N

> <FORMULA>
C17H23BrN4O8S

> <MOLECULAR_WEIGHT>
523.356

> <EXACT_MASS>
522.041997069

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0046674297597145

> <JCHEM_AVERAGE_POLARIZABILITY>
46.928927432143645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.02047496116778

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.429172959851543

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.770102421655815

> <JCHEM_PKA_STRONGEST_BASIC>
9.30852493623742

> <JCHEM_POLAR_SURFACE_AREA>
202.52

> <JCHEM_REFRACTIVITY>
122.91749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$