Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   15.8004  -13.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6289  -12.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8443  -12.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727  -11.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8881  -11.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7166  -10.7300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3297  -10.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319  -10.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3188  -11.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5342  -10.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8668  -11.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8668  -12.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993  -10.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543   -9.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9694   -9.3200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049   -8.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   -7.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1555   -7.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9760   -7.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4609   -7.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3116   -6.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321   -6.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4676   -5.4654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9827   -4.7980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2881   -5.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5898   -4.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7242   -5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146   -7.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -8.7388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435   -8.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079   -9.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874   -9.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928  -10.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2793   -9.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7642   -9.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5847   -9.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0696   -8.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7341   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0394   -7.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5244   -6.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448   -6.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1888   -5.9828    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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 35  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
 17 28  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  1  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
 42 44  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096007

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC[C@H](O)C\C=C1\C(O)CC(SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H]1C\C=C/CCCC(O)=O

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

> <INCHI_KEY>
QZWLKAYYUQXKSI-KBQILROESA-N

> <FORMULA>
C30H49N3O10S

> <MOLECULAR_WEIGHT>
643.789

> <EXACT_MASS>
643.313865493

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.10104851910954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.7171560101227605

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.599235482268014

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8065880859606915

> <JCHEM_PKA_STRONGEST_BASIC>
9.311583241247108

> <JCHEM_POLAR_SURFACE_AREA>
236.57999999999996

> <JCHEM_REFRACTIVITY>
165.8841

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096007

> <GENERIC_NAME>
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione

$$$$