Mrv1909 12121918332D          

 53 55  0  0  0  0            999 V2000
   -4.7181   -1.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037   -0.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    0.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327   -1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -1.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307   -0.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    2.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486    2.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    5.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -0.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -2.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    1.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -3.7236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769   -4.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -5.1526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -1.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8602   -1.1676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0796   -2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -1.5801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5747   -0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -1.1676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2892   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    0.6751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7776    0.9314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9477    1.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -3.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    2.5844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7019   -3.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    3.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    3.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    4.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    5.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    5.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -2.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    1.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -3.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -4.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -5.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -5.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 23  2  1  1  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  8 32  2  0  0  0  0
 35  9  1  1  0  0  0
 10 45  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 30  1  0  0  0  0
 12 48  1  0  0  0  0
 27 13  1  1  0  0  0
 13 32  1  0  0  0  0
 13 49  1  0  0  0  0
 14 38  1  0  0  0  0
 14 42  2  0  0  0  0
 15 42  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 42  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  1  0  0  0
 18 21  1  0  0  0  0
 18 47  1  1  0  0  0
 19 20  1  0  0  0  0
 20 26  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  6  0  0  0
 29 34  1  0  0  0  0
 30 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  2  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04391

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=NCCCCN([H])C(=O)[C@@H]1C[C@]2([H])CC[C@H](C[C@]2([H])N1C(=O)[C@H](N([H])C(=O)[C@H](O)CC1=CC=C(O)C=C1)[C@H](C)CC)OS(O)(=O)=O)N([H])[H]

> <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-/m1/s1

> <INCHI_KEY>
WZVRXEOKWMIDDV-HTKJFTDNSA-N

> <FORMULA>
C29H46N6O9S

> <MOLECULAR_WEIGHT>
654.78

> <EXACT_MASS>
654.304698259

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.88532267225838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.2894826832713652

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.494569861593131

> <JCHEM_PKA_STRONGEST_ACIDIC>
-10.7782999096342

> <JCHEM_PKA_STRONGEST_BASIC>
11.233769213543418

> <JCHEM_POLAR_SURFACE_AREA>
246.97000000000003

> <JCHEM_REFRACTIVITY>
163.75159999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(2S,5S)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04391

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00444

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aeruginosin 98-B

$$$$