CDK 1030232201 38 42 0 0 0 0 0 0 0 0999 V2000 2.8579 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4290 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 0.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1435 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 1.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3020 2.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.0946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 1.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 2.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 2.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6919 0.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 2.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 3.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 2.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 1.9231 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 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 1 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 10 5 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 1 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 19 12 1 0 0 0 0 13 20 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 19 23 1 6 0 0 0 19 24 1 0 0 0 0 25 19 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 6 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 32 36 2 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 7 9 1 0 0 0 0 14 20 1 0 0 0 0 26 28 1 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 M END > CHEBI:216609 > Tryptoquivaline W > 2 > (2S)-3-[(3aR,4R)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-[2-[(1R)-1-hydroxy-2-methylpropyl]-4-oxoquinazolin-3-yl]propanoic acid > C27H30N4O7 > 522.558 > 522.21145 > 0 > O=C1N(C(=NC2=C1C=CC=C2)[C@H](O)C(C)C)[C@H](C(=O)O)C[C@@]3(O)C4=C(C=CC=C4)N5[C@@H]3N(O)C(C)(C)C5=O > InChI=1S/C27H30N4O7/c1-14(2)20(32)21-28-17-11-7-5-9-15(17)22(33)29(21)19(23(34)35)13-27(37)16-10-6-8-12-18(16)30-24(27)31(38)26(3,4)25(30)36/h5-12,14,19-20,24,32,37-38H,13H2,1-4H3,(H,34,35)/t19-,20+,24+,27+/m0/s1 > GQBHVJHKFKICMO-HUGNGJMYSA-N $$$$