Mrv0541 02231220392D          

 39 38  0  0  1  0            999 V2000
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   14.6865  -10.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2576   -8.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8299   -4.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4010   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865   -4.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6865   -8.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8299   -6.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0145011

> <DATABASE_NAME>
NP-MRD

> <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)=O)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
PYSODLWHFWCFLV-VJBFNVCUSA-N

> <FORMULA>
C28H44N2O8S

> <MOLECULAR_WEIGHT>
568.723

> <EXACT_MASS>
568.281837084

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
62.919551999771414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.1398587782249832

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8250885227652764

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7728934985652813

> <JCHEM_PKA_STRONGEST_BASIC>
9.31206477255663

> <JCHEM_POLAR_SURFACE_AREA>
187.24999999999997

> <JCHEM_REFRACTIVITY>
155.7075

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leukotriene F4

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0145011

> <GENERIC_NAME>
(5s,6r,7e,9e,11z,14z)-6-{[(2r)-2-{[(4s)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

$$$$