Biotripyrrin-a.mol
  Mrv0541 02231219412D          

 34 36  0  0  0  0            999 V2000
   -3.2576   -0.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946   -1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -3.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -1.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -1.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -1.3759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -1.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    2.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    3.3696    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  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  3  8  1  0  0  0  0
  5 11  2  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 28 29  2  0  0  0  0
 24 28  1  0  0  0  0
 20 22  2  0  0  0  0
 18 20  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 32  1  0  0  0  0
 16 30  1  0  0  0  0
 13 15  1  0  0  0  0
  2 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003324

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C(CCC(O)=O)\C(NC1=O)=C/C1=C(CCC(O)=O)C(C)=C(N1)\C=C1\NC(=O)C(C=C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O6/c1-5-15-12(2)19(27-25(15)34)10-18-13(3)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)24(33)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,34)(H,28,33)(H,29,30)(H,31,32)/b19-10+,21-11+

> <INCHI_KEY>
PMIYFUGIVLGYIZ-WOEXBRBNSA-N

> <FORMULA>
C25H27N3O6

> <MOLECULAR_WEIGHT>
465.4984

> <EXACT_MASS>
465.189985611

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93568230652233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.3246115346666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.4971819352917

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.895117211485459

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6747733688159734

> <JCHEM_POLAR_SURFACE_AREA>
148.58999999999997

> <JCHEM_REFRACTIVITY>
129.65309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-4-methyl-5-oxo-1H-pyrrol-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003324

> <GENERIC_NAME>
Biotripyrrin-b

> <SYNONYMS>
(Z,Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-1,5-dihydro-3-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-2,5-dihydro-4-methyl-5-oxo-1H-Pyrrole-3-propanoate; (Z,Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-1,5-dihydro-3-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-2,5-dihydro-4-methyl-5-oxo-1H-Pyrrole-3-propanoic acid; 1,14,15,17-tetrahydro-3,7,13-trimethyl-1,14-dioxo-2-vinyl-16H- tripyrrin-8,12-dipropionate; 1,14,15,17-tetrahydro-3,7,13-trimethyl-1,14-dioxo-2-vinyl-16H- tripyrrin-8,12-dipropionic acid

$$$$