Mrv0541 02231218592D          

 43 42  0  0  1  0            999 V2000
    1.2711   -0.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8630    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.6608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    0.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503    1.7008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8703   -2.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -1.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.1089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0725    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -2.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -2.9178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5717   -1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -2.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -2.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -3.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    1.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175    1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -2.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -3.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    1.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    2.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831   -0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  9  5  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  2  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
 38 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
M  END
> <DATABASE_ID>
DB08855

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1

> <INCHI_KEY>
GWNVDXQDILPJIG-NXOLIXFESA-N

> <FORMULA>
C30H47N3O9S

> <MOLECULAR_WEIGHT>
625.774

> <EXACT_MASS>
625.303300807

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.001690085821153

> <JCHEM_AVERAGE_POLARIZABILITY>
68.38120703931737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.01464809045760897

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5416019073472174

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8010813436584683

> <JCHEM_PKA_STRONGEST_BASIC>
9.311641344435598

> <JCHEM_POLAR_SURFACE_AREA>
216.34999999999997

> <JCHEM_REFRACTIVITY>
168.511

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08855

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Leukotriene C4

> <SYNONYMS>
(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)glycine; L-γ-glutamyl-S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl]-L-cysteinylglycine; LTC (sub 4); LTC4

$$$$