null CDK 0224162328 null 35 39 0 0 0 0 0 0 0 0999 V2000 3.0493 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8118 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8118 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 -3.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -3.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 -3.1895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7618 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5868 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0717 -3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 -3.4914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 -4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4695 -4.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2979 -5.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5133 -5.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9002 -5.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0717 -4.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 -1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5868 -2.4750 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 6 1 0 0 0 0 16 11 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 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 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 32 24 1 0 0 0 0 22 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > CHEBI:105006 > (2S)-3-(1H-indol-3-yl)-2-[[2-[(4-methyl-6-oxo-3-benzo[c][1]benzopyranyl)oxy]-1-oxoethyl]amino]propanoic acid > 2 > C27H22N2O6 > 470.474 > 470.14779 > 0 > CC1=C(C=CC2=C1OC(=O)C3=CC=CC=C23)OCC(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O > InChI=1S/C27H22N2O6/c1-15-23(11-10-19-18-7-2-3-8-20(18)27(33)35-25(15)19)34-14-24(30)29-22(26(31)32)12-16-13-28-21-9-5-4-6-17(16)21/h2-11,13,22,28H,12,14H2,1H3,(H,29,30)(H,31,32)/t22-/m0/s1 > KPSVCBXPHRRKCB-QFIPXVFZSA-N > LSM-16369 $$$$