Mrv1533005141521452D
44 49 0 0 0 0 999 V2000
7.1885 1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4310 2.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7692 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9411 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4856 1.3946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7691 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4384 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7341 -0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9266 -0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 -1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8500 -1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2641 0.1318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7943 -0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5665 0.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 1.3947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5872 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1729 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4964 -0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4133 -1.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0826 -2.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2488 -0.4665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0972 2.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8149 2.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8707 3.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 3.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9473 3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2848 2.5954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7133 2.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 4.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3933 4.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7373 5.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2641 1.3946 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 -1.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7175 -2.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 -3.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5850 -3.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 -3.0884 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.1607 -1.7382 0.0000 C 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 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
3 7 2 0 0 0 0
7 8 1 0 0 0 0
6 9 2 0 0 0 0
9 10 1 4 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
10 14 2 0 0 0 0
13 15 2 0 0 0 0
15 16 1 4 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
16 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 2 0 0 0 0
19 27 1 0 0 0 0
28 18 1 4 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
29 33 1 0 0 0 0
34 32 1 4 0 0 0
4 34 2 0 0 0 0
31 35 1 0 0 0 0
30 36 1 0 0 0 0
36 37 2 0 0 0 0
17 38 1 0 0 0 0
5 38 1 0 0 0 0
12 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
11 44 1 0 0 0 0
M CHG 1 43 -1
M END
> <DATABASE_ID>
FDB030987
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)CCC1=C2C=C3N=C(C=C4N5[Mg]N2C(C=C2N=C(C=C5C(C=C)=C4C)C(C)=C2C=C)=C1C)C(C)=C3CCC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-2
> <INCHI_KEY>
JHTBRMHXRULRGV-UHFFFAOYSA-L
> <FORMULA>
C35H33MgN4O4
> <MOLECULAR_WEIGHT>
597.979
> <EXACT_MASS>
597.23577084
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
68.7544407453328
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[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]propanoate
> <ALOGPS_LOGP>
4.40
> <JCHEM_LOGP>
7.2476957091551455
> <ALOGPS_LOGS>
-4.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.12645169708114
> <JCHEM_PKA_STRONGEST_BASIC>
3.016391226651143
> <JCHEM_POLAR_SURFACE_AREA>
102.07
> <JCHEM_REFRACTIVITY>
180.63880000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.48e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[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]propanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030987
> <GENERIC_NAME>
magnesium-protoporphyrin IX 13-monomethyl ester
$$$$