Mrv1652309042000282D
43 50 0 0 0 0 999 V2000
-1.6487 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0871 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0661 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 0.8557 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.8557 -0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 -0.8557 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.0244 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6535 2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6535 -2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 -2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4714 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4608 -4.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 -3.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 -4.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 -4.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 -3.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4817 -4.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Fe 0 6 0 0 0 0 0 0 0 0 0 0
1 42 1 0 0 0 0
16 1 2 0 0 0 0
1 12 1 0 0 0 0
2 3 1 0 0 0 0
42 2 1 0 0 0 0
24 2 2 0 0 0 0
3 4 2 0 0 0 0
4 13 1 0 0 0 0
18 4 1 0 0 0 0
5 6 1 0 0 0 0
13 5 2 0 0 0 0
27 5 1 0 0 0 0
6 7 2 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 9 2 0 0 0 0
33 8 1 0 0 0 0
14 8 1 0 0 0 0
10 9 1 0 0 0 0
15 10 2 0 0 0 0
30 10 1 0 0 0 0
11 12 2 0 0 0 0
15 11 1 0 0 0 0
22 11 1 0 0 0 0
13 43 1 0 0 0 0
43 14 1 0 0 0 0
15 43 1 0 0 0 0
24 16 1 0 0 0 0
16 17 1 0 0 0 0
18 27 2 0 0 0 0
18 19 1 0 0 0 0
20 33 2 0 0 0 0
20 21 1 0 0 0 0
22 30 2 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 37 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 40 1 0 0 0 0
37 36 1 0 0 0 0
37 38 2 0 0 0 0
40 39 1 0 0 0 0
40 41 2 0 0 0 0
42 43 1 0 0 0 0
M CHG 3 13 1 15 1 43 -2
M END
> <DATABASE_ID>
BMDB0003178
> <DATABASE_NAME>
bmdb
> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Fe--]4(N2C1=C8)N56)C(C)=C3CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
> <INCHI_KEY>
KABFMIBPWCXCRK-RGGAHWMASA-L
> <FORMULA>
C34H32FeN4O4
> <MOLECULAR_WEIGHT>
616.487
> <EXACT_MASS>
616.177297665
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
69.4368053844803
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide
> <ALOGPS_LOGP>
-1.01
> <JCHEM_LOGP>
2.1870516170565084
> <ALOGPS_LOGS>
-5.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.9520241238866456
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.349334877400747
> <JCHEM_POLAR_SURFACE_AREA>
92.22
> <JCHEM_REFRACTIVITY>
169.76940000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.42e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0003178
> <GENERIC_NAME>
Heme
> <SYNONYMS>
(protoporphyrinato)iron; Ferroheme; Ferroheme b; Ferroprotoheme; Ferroprotoporphyrin; Ferroprotoporphyrin IX; Ferrous protoheme; Ferrous protoheme IX; Haem; Hem; Heme; Iron protoporphyrin; Iron protoporphyrin IX; Iron(II) protoporphyrin IX; Protoferroheme; Protohaem; Protoheme; Protoheme IX; Reduced hematin
$$$$