Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   14.6633   -5.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8563   -5.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3043   -5.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4973   -5.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9453   -4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1383   -4.7773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5863   -4.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8834   -5.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0764   -5.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8215   -6.5181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3064   -7.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8215   -7.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0369   -7.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694   -8.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0369   -6.7730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3694   -6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -5.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882   -4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345   -5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -4.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134   -5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -4.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -3.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -5.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314   -7.1855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   -7.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3689   -7.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7814   -8.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3689   -9.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   -9.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7814  -10.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3689  -10.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7814  -11.4723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6064  -11.4723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3689  -12.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439  -12.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7814  -12.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7814   -7.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3689   -6.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6064   -7.1855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0189   -7.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8439   -7.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2564   -8.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2564   -7.1855    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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 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
 42 44  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096011

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1C(CC(O)[C@@H]1C\C=C/CCCC(O)=O)SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-25,34-35H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,13-12+/t19-,20+,21-,22+,23+,24?,25?/m0/s1

> <INCHI_KEY>
KUKCWBNBPICNAJ-BTGAYFLPSA-N

> <FORMULA>
C30H49N3O10S

> <MOLECULAR_WEIGHT>
643.789

> <EXACT_MASS>
643.313865493

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.43220542607368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2S)-3-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-1.5975217947897562

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.590724318566351

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8064640868160087

> <JCHEM_PKA_STRONGEST_BASIC>
9.311616371074425

> <JCHEM_POLAR_SURFACE_AREA>
236.57999999999996

> <JCHEM_REFRACTIVITY>
166.0737000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1R,2S)-3-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096011

> <GENERIC_NAME>
S-(9-hydroxy-PGA2)-glutathione

$$$$