Mrv2104 05272300092D
42 49 0 0 0 0 999 V2000
11.3160 -8.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8657 -9.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8675 -9.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4173 -8.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2249 -8.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7746 -8.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5822 -8.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5167 -7.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0811 -9.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7956 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7956 -11.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0811 -11.6413 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
13.0811 -12.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3667 -12.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6521 -12.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0110 -12.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4329 -13.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6911 -13.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9798 -13.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7935 -14.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3166 -12.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4881 -13.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3166 -12.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4927 -12.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9302 -12.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2965 -11.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4867 -11.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9377 -11.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6521 -11.6413 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
12.3667 -11.2288 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0
12.3667 -10.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6521 -9.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9377 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6521 -11.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8780 -12.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1359 -13.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3789 -11.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1865 -11.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4445 -10.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2521 -10.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8018 -11.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5100 -9.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 32 1 0 0 0 0
3 4 1 0 0 0 0
3 9 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
6 8 2 0 0 0 0
9 10 2 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 33 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
M CHG 1 30 3
M END
> <DATABASE_ID>
NP0339396
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C)C8=[N]7[Fe+3]4(N2C1=C8)N56)C(C)=C3CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41);/q;+5/p-2/b24-12-,25-14?,26-13-,27-12-,28-13-,29-14?,30-15-,31-15-;
> <INCHI_KEY>
DIJBTMZFNNUACZ-NHCNHRESNA-L
> <FORMULA>
C33H32FeN4O4
> <MOLECULAR_WEIGHT>
604.486
> <EXACT_MASS>
604.175646
$$$$