CDK 1028232200 45 48 0 0 0 0 0 0 0 0999 V2000 9.9854 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3209 2.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4703 3.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9084 1.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1279 2.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4604 1.2188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0879 1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2141 1.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6030 2.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7524 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9286 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8580 3.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7780 2.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9454 0.8205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1649 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0149 0.3214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6823 1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1905 3.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5231 3.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6128 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8218 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2343 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1905 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9050 4.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9050 5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6194 6.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6194 6.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3339 7.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3339 8.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0484 8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0484 9.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7629 9.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7629 10.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 2 3 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 6 8 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 M END > CHEBI:197848 > Coeligiosin A > 2 > 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)-(5-undecylpyrrol-2-ylidene)methyl]-1H-pyrrole > C40H60N4O > 612.947 > 612.47671 > 0 > O(C1=C(NC(=C1)C=2NC=CC2)C(=C3N=C(CCCCCCCCCCC)C=C3)C=4NC(CCCCCCCCCCC)=CC4)C > InChI=1S/C40H60N4O/c1-4-6-8-10-12-14-16-18-20-23-32-26-28-35(42-32)39(40-38(45-3)31-37(44-40)34-25-22-30-41-34)36-29-27-33(43-36)24-21-19-17-15-13-11-9-7-5-2/h22,25-31,41-42,44H,4-21,23-24H2,1-3H3 > NOCVMSYGCYUEIV-UHFFFAOYSA-N $$$$