Mrv1652309042000172D
43 46 0 0 0 0 999 V2000
1.8296 -1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0046 -1.3329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8692 -2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 -2.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0858 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 0.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8395 1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0110 2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3914 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5475 1.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3713 1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8995 -1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0745 -1.3329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1544 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 -2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4870 -2.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4870 -3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2014 -3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4870 -5.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2014 -4.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 -5.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0349 -2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0489 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4613 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2818 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9093 1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 2.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 0.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1556 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 -0.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3844 -0.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 -3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 -3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 -5.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 -4.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 -5.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37 1 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
6 2 2 0 0 0 0
3 2 1 0 0 0 0
2 27 1 0 0 0 0
4 6 1 0 0 0 0
4 5 1 0 0 0 0
6 39 1 0 0 0 0
15 7 2 0 0 0 0
7 9 1 0 0 0 0
10 7 1 0 0 0 0
8 37 2 0 0 0 0
9 8 1 0 0 0 0
12 8 1 0 0 0 0
10 12 2 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
16 27 2 0 0 0 0
18 16 1 0 0 0 0
21 16 1 0 0 0 0
38 17 1 0 0 0 0
18 17 2 0 0 0 0
19 17 1 0 0 0 0
19 21 2 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
25 24 1 0 0 0 0
25 26 2 0 0 0 0
28 34 1 0 0 0 0
29 28 1 0 0 0 0
38 28 2 0 0 0 0
31 29 2 0 0 0 0
29 30 1 0 0 0 0
31 35 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
39 40 1 0 0 0 0
40 42 1 0 0 0 0
42 41 1 0 0 0 0
42 43 2 0 0 0 0
M END
> <DATABASE_ID>
LMDB00293
> <DATABASE_NAME>
LMDB
> <SMILES>
CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(N1)\C=C1/N=C(/C=C2\NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O6/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/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-
> <INCHI_KEY>
QBUVFDKTZJNUPP-BBROENKCSA-N
> <FORMULA>
C33H34N4O6
> <MOLECULAR_WEIGHT>
582.657
> <EXACT_MASS>
582.247834831
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
64.76179351109342
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]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>
3.44
> <JCHEM_LOGP>
0.5727987549162802
> <ALOGPS_LOGS>
-4.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.462128056457106
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.868581374117636
> <JCHEM_PKA_STRONGEST_BASIC>
5.8592066222604196
> <JCHEM_POLAR_SURFACE_AREA>
160.95
> <JCHEM_REFRACTIVITY>
169.35510000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.29e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
biliverdine
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00293
> <GENERIC_NAME>
Biliverdin
$$$$