Mrv0541 02231217392D          

 45 47  0  0  1  0            999 V2000
   -1.1950    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -0.4498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3250    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -1.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8888   -1.7662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.9430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2047   -2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0406   -3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6986   -3.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847   -1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -2.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -1.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -0.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5476    0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    1.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4830    1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    0.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4485   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2466   -2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -2.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -3.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -3.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770   -2.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -3.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    2.4336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    2.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744    2.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    3.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 24 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04391

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](C)[C@@H](NC(=O)[C@@H](O)CC1=CC=C(O)C=C1)C(=O)N1[C@@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCNC(N)=N)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19-,21+,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
InChIKey=WZVRXEOKWMIDDV-FEUXNLHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
68.76145137840794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
654.30469779

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H46N6O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3aS,6R,7aR)-2-[(4-carbamimidamidobutyl)carbamoyl]-1-[(2R,3S)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoyl]-octahydro-1H-indol-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.23555674293831358

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
654.775

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.500434481267245

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7406575690008745

> <JCHEM_PKA_STRONGEST_BASIC>
11.78674704309169

> <JCHEM_POLAR_SURFACE_AREA>
244.46999999999997

> <JCHEM_REFRACTIVITY>
174.0444

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aeruginosin 98-B

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04391

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aeruginosin 98-B

$$$$