Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   12.6222   -4.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7938   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1806   -5.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3522   -6.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7390   -7.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9106   -7.9688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2975   -8.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6953   -8.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8668   -9.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6514   -9.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3188   -8.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9863   -9.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7313  -10.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2163  -10.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9063  -10.0703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4214  -10.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6009  -10.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1160  -11.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2955  -11.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8106  -11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9901  -11.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5051  -12.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847  -12.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407  -13.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3188   -7.9757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0333   -7.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0333   -6.7382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7478   -6.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4622   -6.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4622   -7.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1768   -6.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8912   -6.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6057   -6.3257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6057   -5.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3202   -6.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3202   -7.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0347   -6.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3188   -6.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6044   -6.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3188   -5.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0333   -5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0333   -4.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7478   -3.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3188   -3.8507    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  1  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>
BMDB0096010

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H51N3O10S/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/h12-13,19-25,34-35H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19-,20+,21-,22+,23+,24?,25?/m0/s1

> <INCHI_KEY>
NQVXHXBSCJHHMO-LJAYPFBRSA-N

> <FORMULA>
C30H51N3O10S

> <MOLECULAR_WEIGHT>
645.805

> <EXACT_MASS>
645.329515557

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.84236944741255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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]heptanoic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-1.2337379994972564

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5987404227077597

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8065972979935596

> <JCHEM_PKA_STRONGEST_BASIC>
9.311639489715114

> <JCHEM_POLAR_SURFACE_AREA>
236.57999999999996

> <JCHEM_REFRACTIVITY>
164.95710000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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]heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096010

> <GENERIC_NAME>
S-(9-hydroxy-PGA1)-glutathione

$$$$