Mrv0541 02231216172D          

 58 57  0  0  1  0            999 V2000
   17.1336   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7085   11.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   14.4296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.9940   14.8421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   14.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   15.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362    9.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506    9.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506    8.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651    8.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651    7.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8506    7.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796    7.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940    7.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796    6.1796    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 17 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02553

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCCNCCCNC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24+,25-,26-/m1/s1

> <INCHI_KEY>
InChIKey=HCMZDPYSWPSKSP-XDZVQPMWSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
94.17357178357929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
866.446627772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H66N12O10S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-2-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]disulfanyl}-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.66

> <JCHEM_LOGP>
-12.969709723664778

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
867.092

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
2.0469168919241114

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4448569288960846

> <JCHEM_PKA_STRONGEST_BASIC>
10.98535776921316

> <JCHEM_POLAR_SURFACE_AREA>
377.3399999999999

> <JCHEM_REFRACTIVITY>
220.1914000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-2-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]disulfanyl}-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02553

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutathionylspermidine Disulfide

$$$$