Mrv0541 02231217212D 45 52 0 0 1 0 999 V2000 -6.3216 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 -0.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8612 -1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 -0.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 -0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 1.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 2.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 3.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4311 4.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 0.0457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -1.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -2.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 -3.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -3.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 -3.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 -3.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -4.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 -4.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -0.0457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Fe 0 0 2 0 0 0 0 0 0 0 0 0 0.0457 -1.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 1.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 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 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 27 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 7 36 1 0 0 0 0 36 37 1 0 0 0 0 10 37 1 0 0 0 0 38 37 1 1 0 0 0 21 38 1 0 0 0 0 38 39 1 0 0 0 0 24 39 1 0 0 0 0 34 39 1 0 0 0 0 38 40 1 0 0 0 0 12 40 1 0 0 0 0 18 40 1 0 0 0 0 22 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 20 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 M END > DB04009 > drugbank > COC(=O)CCC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5N6C(=CC7=C(C)C(CCC(=O)OC)=C8C=C1N2[Fe@@]6(N78)N34)C(C)=C5C=C > InChI=1S/C36H36N4O4.Fe/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-4;+4/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-; > BKKVXUGDBLTOLY-YPFLCKFZSA-N > C36H36FeN4O4 > 644.54 > 644.208597793 > 2 > 81 > 0.0 > 74.17681662820807 > 0 > 0 > 0 > 0 > methyl 3-[(1R)-9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-2,22,23,25-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-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoate > 4.38 > 8.2304 > -3.44 > 1 > 0 > 8 > 0 > -6.726607460752307 > 72.32 > 179.3076 > 10 > 0 > 2.35e-01 g/l > biotin > 0 > DB04009 > EXPT01714 > experimental > Dimethyl Propionate Ester Heme $$$$