Mrv1652310201622542D          

 34 33  0  0  1  0            999 V2000
    0.7887   -3.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -4.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -4.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -5.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -6.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -6.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -7.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -7.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647   -7.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -7.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -6.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -6.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -5.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -5.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371   -4.7467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7426   -4.1747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9408   -3.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -0.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1297   -4.5179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279   -3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205   -3.4883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3187   -2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242   -2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113   -2.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3095   -1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1021   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3003   -0.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966   -2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150   -4.0603    0.0000 N   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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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  2  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 26 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11858

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1

> <INCHI_KEY>
YEESKJGWJFYOOK-IJHYULJSSA-N

> <FORMULA>
C25H40N2O6S

> <MOLECULAR_WEIGHT>
496.66

> <EXACT_MASS>
496.26070819

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.08299633054512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7629385429743649

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.215832547861241

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.290179717912459

> <JCHEM_PKA_STRONGEST_BASIC>
8.049653171894935

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
140.42319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leukotriene D4

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11858

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Leukotriene D4

> <SYNONYMS>
(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-L-cysteinyl)glycine; 5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E,14Z-eicosatetraenoic acid; LTD4; S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinylglycine

$$$$