Mrv1533005141512232D          

 43 46  0  0  0  0            999 V2000
    4.0982   -3.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -5.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -5.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -5.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -5.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -5.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -6.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -5.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -5.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -4.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -3.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -3.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -3.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595   -3.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -2.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -5.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -4.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -5.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -6.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216   -7.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -7.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -7.1166    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6511   -7.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -7.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -8.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -9.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -9.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -9.8665    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4048   -6.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -7.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -6.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -7.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -5.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -5.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  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
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 25  1  0  0  0  0
  8 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 37  2  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
  3 42  1  0  0  0  0
M  CHG  2  30  -1  36  -1
M  END
> <DATABASE_ID>
CHEM041742

> <DATABASE_NAME>
chemdb

> <SMILES>
CC=C1C(C)C(=O)NC1=CC1=C(C)C(CCC([O-])=O)=C(N1)C=C1N=C(C=C2NC(=O)C(C=C)=C2C)C(C)=C1CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2

> <INCHI_KEY>
DKMLMZVDTGOEGU-UHFFFAOYSA-L

> <FORMULA>
C33H34N4O6

> <MOLECULAR_WEIGHT>
582.658

> <EXACT_MASS>
582.248931991

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
64.6766355000635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-[(3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoate

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
0.662480298605604

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.448451109102631

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8555039606054606

> <JCHEM_PKA_STRONGEST_BASIC>
5.85035594266676

> <JCHEM_POLAR_SURFACE_AREA>
166.60999999999999

> <JCHEM_REFRACTIVITY>
191.2259000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methylpyrrol-2-ylidene]methyl}-5-[(3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3Z)-phytochromobilin

$$$$