CDK 1030232204 34 38 0 0 0 0 0 0 0 0999 V2000 2.3465 -2.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 -2.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 -3.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 -2.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 -3.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 -4.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 -3.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 -2.1582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4693 -5.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 -4.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -3.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7512 -1.4045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9089 -2.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 -5.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -5.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -4.4457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2607 -2.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 -4.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -0.0770 0.0000 N 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 6.2924 -5.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4586 -3.8800 0.0000 O 0 0 0 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 1.4290 -0.4125 0.0000 C 0 0 2 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 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 O 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 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 8 4 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 6 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 16 11 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 6 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 7 10 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 16 20 1 0 0 0 0 22 23 1 0 0 0 0 M CHG 1 28 1 M END > CHEBI:227591 > Pelianthinarubin A > 2 > [(1S)-1-carboxy-2-[1-[(3S,7R)-3-carboxy-9,10-dioxo-4,12-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),8(15),11(14)-trien-7-yl]imidazol-4-yl]ethyl]-trimethylazanium > C23H26N5O6 > 468.489 > 468.18776 > 1 > O=C1C(=O)C=2NC=C3C2C4=C1[C@H](N5C=NC(=C5)C[C@H]([N+](C)(C)C)C(=O)O)CCN4[C@H](C(=O)O)C3 > InChI=1S/C23H25N5O6/c1-28(2,3)15(23(33)34)7-12-9-26(10-25-12)13-4-5-27-14(22(31)32)6-11-8-24-18-16(11)19(27)17(13)20(29)21(18)30/h8-10,13-15H,4-7H2,1-3H3,(H2-,24,29,30,31,32,33,34)/p+1/t13-,14+,15+/m1/s1 > CUYHMRHBVJBMGH-ILXRZTDVSA-O $$$$