Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   14.8875  -13.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3355  -12.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5904  -11.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0384  -11.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2933  -10.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7413   -9.6856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9962   -8.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9343   -9.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3823   -9.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6373   -8.4594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4442   -8.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -7.5033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5061   -7.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0582   -7.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8032   -8.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8651   -7.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201   -6.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270   -6.8171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1820   -6.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4791   -7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2242   -8.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2861   -7.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1471   -6.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401   -7.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4020   -6.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2090   -5.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4640   -5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2709   -4.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9119   -4.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5753   -9.4155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2398  -10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6523  -10.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4193  -10.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2477   -9.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622   -8.8635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0485   -8.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8021   -7.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2209   -6.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3071   -5.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6397   -5.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7260   -4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4796   -3.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -3.7912    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  1  0  0  0  0
 30  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  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 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  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>
BMDB0096006

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H51N3O10S/c1-2-3-6-10-20(34)16-24(28-19(12-14-23(28)35)9-7-4-5-8-11-26(37)38)44-18-22(29(41)32-17-27(39)40)33-25(36)15-13-21(31)30(42)43/h4,7,19-24,28,34-35H,2-3,5-6,8-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-/t19-,20-,21+,22+,23?,24?,28+/m0/s1

> <INCHI_KEY>
BVYNXGKKWADCHD-RXULBTIMSA-N

> <FORMULA>
C30H51N3O10S

> <MOLECULAR_WEIGHT>
645.805

> <EXACT_MASS>
645.329515557

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.19980359727465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-1.4272891765210771

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5890600897129894

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8065956686687912

> <JCHEM_PKA_STRONGEST_BASIC>
9.311710402052379

> <JCHEM_POLAR_SURFACE_AREA>
236.57999999999996

> <JCHEM_REFRACTIVITY>
165.0893

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096006

> <GENERIC_NAME>
S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione

$$$$