17753999
  -OEChem-12201913583D

 54 54  0     1  0  0  0  0  0999 V2000
    8.3019    0.5362    0.5270 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    0.5723   -0.0622 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -0.9665   -2.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -2.8272    1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    2.7043   -1.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    1.3578    2.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.5191    0.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    2.7545    0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -2.1086    0.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -4.0828    1.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -1.1506   -0.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -3.1729   -0.6501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1918    0.6385   -0.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    2.4573   -0.2824 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1018   -1.6145   -0.8963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8598   -0.0647   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329   -0.3872    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.4612   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9590    0.3470    0.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4718   -0.8634   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -2.5993   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.7659   -1.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5856    1.6165    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -4.1184   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    2.0287   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    0.8582   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840    2.7715    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -3.4581    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    0.4305   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    2.3438    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426    1.1733    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -2.1835   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    0.7366   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1915   -0.9424   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -1.1703    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    0.5009    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -0.8417   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    0.1883   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -1.0087    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614   -0.4524    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.2338   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -2.9442   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9449    0.8322    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4801   -0.1873   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -4.6923    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -4.7830   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.2330   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    3.6885    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    3.4012   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091    2.1819    2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950   -0.4867   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5627    2.9377    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    3.0636    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -1.7030    1.0400 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
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 11 39  1  0  0  0  0
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 12 24  1  0  0  0  0
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 16 33  1  0  0  0  0
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 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
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 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
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 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03330

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23IN4O8S/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>
SCHAHXXLASZJCD-NVGCLXPQSA-N

> <FORMULA>
C17H23IN4O8S

> <MOLECULAR_WEIGHT>
570.356

> <EXACT_MASS>
570.028127842

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0046694742285887

> <JCHEM_AVERAGE_POLARIZABILITY>
48.567516966471814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-1.8602334482203329

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.429364515770006

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7701068153443582

> <JCHEM_PKA_STRONGEST_BASIC>
9.308457528912093

> <JCHEM_POLAR_SURFACE_AREA>
202.52

> <JCHEM_REFRACTIVITY>
128.65719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$