Mrv1909 12161920592D          

 46 49  0  0  0  0            999 V2000
   -1.4348    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -2.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    1.5487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993    1.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    1.6819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -0.3072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    0.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -0.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -4.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -3.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -1.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    0.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    3.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -0.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  2  0  0  0  0
 22  9  1  0  0  0  0
 22 18  2  0  0  0  0
 23 10  1  0  0  0  0
 23 19  2  0  0  0  0
 24 13  1  0  0  0  0
 24 16  2  0  0  0  0
 25 14  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  2  0  0  0  0
 26 18  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 20  2  0  0  0  0
 29 15  2  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 26  1  0  0  0  0
 36 32  2  0  0  0  0
 37 27  2  0  0  0  0
 37 33  1  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
 40 31  2  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  2  0  0  0  0
 44 13  1  0  0  0  0
 45 14  1  0  0  0  0
 46 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02864

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C1\N\C(=C(\[H])C2=NC(=O)C(CCC(O)=O)=C2C)C(C=C)=C1C)C1=C(C=C)C(C)=C(N1)C(\[H])=C1/N=C(O)C(CCC(O)=O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-14-,26-13-,29-15-

> <INCHI_KEY>
ISQGGWQAVOHBFX-BGSBWKAWSA-N

> <FORMULA>
C33H34N4O6

> <MOLECULAR_WEIGHT>
582.6463

> <EXACT_MASS>
582.24783484

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9611938164635572

> <JCHEM_AVERAGE_POLARIZABILITY>
66.0353911085613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
2.8005101111989723

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.104383626493318

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.599859836689961

> <JCHEM_PKA_STRONGEST_BASIC>
6.077850805973603

> <JCHEM_POLAR_SURFACE_AREA>
164.44

> <JCHEM_REFRACTIVITY>
169.67680000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphosphonic acid ester group

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02864

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00720

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Biliverdin Ix Gamma Chromophore

$$$$