Mrv0541 02241200502D          

 55 59  0  0  1  0            999 V2000
   21.3741   -7.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9450   -9.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3741   -9.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8030   -9.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9450   -7.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8030   -6.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2306   -7.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5175   -7.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0176  -10.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7556   -4.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7813   -9.4333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1223   -6.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4857  -10.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9549   -5.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3741   -9.1558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6595   -8.7432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0885   -8.7432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0885   -7.9182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6595   -7.9182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0871   -9.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3334   -8.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1619   -8.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8016   -8.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3773   -7.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0009   -9.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7098   -8.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5161   -9.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1938  -10.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2306   -8.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0424   -7.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8030   -7.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2973   -6.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6139  -10.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8583  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577   -8.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124   -6.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0378  -10.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1479   -5.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6253  -11.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7354   -4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8183  -11.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2874   -4.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7321  -10.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608  -12.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0411   -4.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9149   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1159   -3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2052  -12.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793   -3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3767  -12.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7098   -9.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9953   -9.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -9.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -8.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -9.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 16  2  1  1  0  0  0
  2 29  1  0  0  0  0
 15  3  1  6  0  0  0
 17  4  1  1  0  0  0
 19  5  1  6  0  0  0
  6 31  1  0  0  0  0
  7 29  2  0  0  0  0
  8 31  2  0  0  0  0
  9 43  2  0  0  0  0
 10 45  2  0  0  0  0
 11 21  1  0  0  0  0
 11 28  1  0  0  0  0
 12 24  1  0  0  0  0
 12 32  1  0  0  0  0
 13 37  1  0  0  0  0
 13 43  1  0  0  0  0
 14 38  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  6  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 25 33  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 34  1  0  0  0  0
 30 32  2  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 34 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 44  1  0  0  0  0
 40 42  2  0  0  0  0
 40 46  1  0  0  0  0
 41 43  1  0  0  0  0
 41 48  1  0  0  0  0
 42 45  1  0  0  0  0
 42 47  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 51 26  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 53  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010332

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(=O)O[C@H]3[C@H](O)O[C@@H]([C@@H](O)[C@@H]3O)C(O)=O)C(C)=C(N2)\C=C2/NC(=O)C(C=C)=C2C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C39H44N4O12/c1-7-20-19(6)36(49)43-27(20)14-25-17(4)22(9-11-30(44)45)28(41-25)15-29-23(18(5)24(40-29)13-26-16(3)21(8-2)37(50)42-26)10-12-31(46)54-35-33(48)32(47)34(38(51)52)55-39(35)53/h7-8,13-14,32-35,39-41,47-48,53H,1-2,9-12,15H2,3-6H3,(H,42,50)(H,43,49)(H,44,45)(H,51,52)/b26-13-,27-14-/t32-,33-,34-,35+,39+/m0/s1

> <INCHI_KEY>
NCZCFMOVDHRJII-VBORGTJOSA-N

> <FORMULA>
C39H44N4O12

> <MOLECULAR_WEIGHT>
760.7863

> <EXACT_MASS>
760.295572892

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
81.72297107874331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-5-{[3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,6-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.1713128976666671

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.37573133920223

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2065422059986433

> <JCHEM_PKA_STRONGEST_BASIC>
-3.701179343887323

> <JCHEM_POLAR_SURFACE_AREA>
260.59999999999997

> <JCHEM_REFRACTIVITY>
201.19460000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-5-{[3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,6-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010332

> <GENERIC_NAME>
Bilirubin glucuronide

$$$$