Mrv1652305152020102D
43 46 0 0 0 0 999 V2000
0.4454 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 -0.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1128 -1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1237 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2036 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3785 0.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4585 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2432 -0.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 -1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5056 -2.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 -3.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5056 -3.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 -3.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -0.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3530 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5461 1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4601 2.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7456 2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7456 3.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7657 2.1823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2138 2.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3854 3.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6885 0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1128 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 -2.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -3.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8274 -3.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1128 -3.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5253 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 0.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7815 2.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 1.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8677 1.6394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5352 2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7067 3.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2432 3.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 2.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0103 0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0 0 0 0
1 16 1 0 0 0 0
2 4 1 0 0 0 0
2 3 1 0 0 0 0
4 27 1 0 0 0 0
5 16 1 0 0 0 0
7 5 1 0 0 0 0
10 5 2 0 0 0 0
26 6 1 0 0 0 0
7 6 1 0 0 0 0
8 6 2 0 0 0 0
8 10 1 0 0 0 0
8 9 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
14 13 2 0 0 0 0
14 15 1 0 0 0 0
17 23 1 0 0 0 0
18 17 1 0 0 0 0
26 17 2 0 0 0 0
20 18 2 0 0 0 0
18 19 1 0 0 0 0
20 24 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
27 28 1 0 0 0 0
28 30 1 0 0 0 0
30 29 2 0 0 0 0
30 31 1 0 0 0 0
43 32 1 0 0 0 0
32 33 1 0 0 0 0
42 34 2 0 0 0 0
34 36 1 0 0 0 0
37 34 1 0 0 0 0
35 43 2 0 0 0 0
36 35 1 0 0 0 0
39 35 1 0 0 0 0
37 39 2 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
32 2 2 0 0 0 0
33 1 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022070
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2\NC(=O)C(C=C)=C2C)N1
> <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/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,27-14-
> <INCHI_KEY>
BPYKTIZUTYGOLE-KDUUSRDASA-N
> <FORMULA>
C33H36N4O6
> <MOLECULAR_WEIGHT>
584.6621
> <EXACT_MASS>
584.263484904
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
65.37085348816531
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(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]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
> <ALOGPS_LOGP>
3.22
> <JCHEM_LOGP>
3.119106452999999
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.630728870728111
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.027490824017337
> <JCHEM_PKA_STRONGEST_BASIC>
-2.754561928374644
> <JCHEM_POLAR_SURFACE_AREA>
164.37999999999997
> <JCHEM_REFRACTIVITY>
168.89600000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.64e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022070
> <GENERIC_NAME>
4E,15Z-Bilirubin IXa
$$$$