Mrv0541 02231218572D
59 64 0 0 0 0 999 V2000
9.7846 -13.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3457 -13.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1033 -13.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9796 -12.5331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1585 -12.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3687 -9.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7883 -10.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1457 -10.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9349 -10.7768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1037 -9.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7717 -11.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8573 -10.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2961 -9.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5383 -9.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6918 -10.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4540 -10.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8323 -9.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3319 -13.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8833 -13.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4958 -12.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6776 -12.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5381 -13.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8388 -13.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8703 -11.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2229 -8.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9728 -10.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4568 -10.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6413 -10.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4212 -8.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1899 -8.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6724 -10.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6978 -13.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9915 -14.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8060 -14.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0998 -14.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9142 -15.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2079 -15.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1253 -11.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3419 -9.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9714 -13.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6854 -14.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8723 -14.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5863 -14.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3451 -13.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2186 -12.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4350 -14.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0224 -15.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3162 -16.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1307 -16.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4244 -17.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2388 -17.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5326 -18.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6515 -16.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3471 -18.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8679 -18.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6408 -19.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2330 -14.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4772 -14.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6985 -11.5836 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
1 5 1 0 0 0 0
5 11 2 0 0 0 0
3 23 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
6 10 2 0 0 0 0
10 17 1 0 0 0 0
8 11 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
12 16 1 0 0 0 0
16 24 1 0 0 0 0
14 17 2 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
18 22 1 0 0 0 0
22 23 2 0 0 0 0
20 24 2 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
13 29 1 0 0 0 0
29 30 2 0 0 0 0
12 31 1 0 0 0 0
19 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
28 38 2 0 0 0 0
28 39 1 0 0 0 0
1 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
32 45 1 0 0 0 0
36 46 1 0 0 0 0
37 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
49 53 1 0 0 0 0
52 54 2 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
2 57 1 0 0 0 0
18 58 1 0 0 0 0
9 59 1 0 0 0 0
59 21 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0029574
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C5/C=C6\N=C(\C=C\1/N\2[Fe]N45)C(C)=C6C=C)/C(CCC(O)=O)=C3C
> <INCHI_IDENTIFIER>
InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;
> <INCHI_KEY>
FISPASSVCDRERW-KVGORYHISA-L
> <FORMULA>
C49H58FeN4O5
> <MOLECULAR_WEIGHT>
838.854
> <EXACT_MASS>
838.375663119
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
96.53235600362063
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(11Z,16Z)-20-(2-carboxyethyl)-15-ethenyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoic acid
> <ALOGPS_LOGP>
6.21
> <JCHEM_LOGP>
11.255499194980327
> <ALOGPS_LOGS>
-5.17
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.219636877692448
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6516039731931675
> <JCHEM_PKA_STRONGEST_BASIC>
2.8440550275880407
> <JCHEM_POLAR_SURFACE_AREA>
130.47
> <JCHEM_REFRACTIVITY>
237.91180000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.68e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(11Z,16Z)-20-(2-carboxyethyl)-15-ethenyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$