Mrv1652311182123032D
46 49 0 0 0 0 999 V2000
4.7735 3.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0354 0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0359 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3895 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5797 2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5338 7.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 2.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 -0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3920 4.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0818 6.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1767 4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4687 5.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 0.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9400 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6364 4.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8205 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2180 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8652 3.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5338 6.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4643 0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7790 3.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8664 6.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1115 2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1554 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9720 4.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1213 5.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7898 4.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6841 6.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2013 6.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9004 0.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5595 3.3502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 1.0238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9463 5.4858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5744 4.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6182 5.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0710 5.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5125 7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9859 6.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 1.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 -0.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5531 1.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8159 4.9046 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 2 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 1 0 0 0 0
23 10 1 0 0 0 0
23 19 2 0 0 0 0
24 13 2 0 0 0 0
24 16 1 0 0 0 0
25 14 1 0 0 0 0
25 18 2 0 0 0 0
26 13 1 0 0 0 0
26 17 1 0 0 0 0
27 14 2 0 0 0 0
27 20 1 0 0 0 0
28 15 1 0 0 0 0
28 22 2 0 0 0 0
29 15 2 0 0 0 0
29 23 1 0 0 0 0
30 11 1 0 0 0 0
31 12 1 0 0 0 0
32 19 1 0 0 0 0
33 21 1 0 0 0 0
34 24 1 0 0 0 0
34 27 1 0 0 0 0
35 25 1 0 0 0 0
35 28 1 0 0 0 0
36 26 2 0 0 0 0
36 33 1 0 0 0 0
37 29 1 0 0 0 0
37 32 2 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>
MMDBc0032868
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C1/N\C(=C(/[H])C2=NC(=O)C(C=C)=C2C)C(C)=C1C=C)C1=C(C)C(CCC(O)=O)=C(N1)C(\[H])=C1/N=C(O)C(C)=C1CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O6/c1-7-20-16(3)24(13-26-17(4)21(8-2)33(43)36-26)34-27(20)14-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14+,29-15-
> <INCHI_KEY>
YIALZBLMEJCLRF-HKRFAYMPSA-N
> <FORMULA>
C33H34N4O6
> <MOLECULAR_WEIGHT>
582.657
> <EXACT_MASS>
582.247834831
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
64.83288317963867
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(2-{[(2Z)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2E,5E)-3-ethenyl-5-[(3-ethenyl-4-methyl-2-oxo-2H-pyrrol-5-yl)methylidene]-4-methyl-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
> <ALOGPS_LOGP>
3.84
> <JCHEM_LOGP>
2.8546586359330304
> <ALOGPS_LOGS>
-4.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.063619125759955
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.517003168609037
> <JCHEM_PKA_STRONGEST_BASIC>
5.939401761792309
> <JCHEM_POLAR_SURFACE_AREA>
164.44
> <JCHEM_REFRACTIVITY>
169.67680000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.59e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[(2Z)-3-(2-carboxyethyl)-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-5-{[(2E,5E)-3-ethenyl-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$