CDK 1030232203 32 35 0 0 0 0 0 0 0 0999 V2000 0.7144 -1.6500 0.0000 O 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 2.1434 -1.6500 0.0000 N 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 2.8579 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 N 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 2.9441 -2.0580 0.0000 O 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 3.6115 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 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 3.7511 -2.2295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -1.5150 0.0000 C 0 0 1 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 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -2.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 -0.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -1.5150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7144 0.8250 0.0000 O 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 -0.7144 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -2.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 -0.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 -2.2295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 O 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 6.2261 -2.2295 0.0000 O 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 -2.1434 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.4750 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 5 3 1 1 0 0 0 4 6 1 0 0 0 0 4 7 2 3 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 13 8 1 1 0 0 0 9 14 2 0 0 0 0 15 10 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 6 0 0 0 20 15 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 20 25 1 1 0 0 0 26 20 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 26 29 1 6 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 6 9 1 0 0 0 0 13 15 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 M END > CHEBI:224590 > Penispirozine H > 2 > (2S,3aR,4S,5R,7aR)-3a,4,5-trihydroxy-6'-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-1'-methylspiro[3,4,5,7a-tetrahydro-1-benzouran-2,3'-piperazine]-2',5'-dione > C21H24N2O9 > 448.428 > 448.14818 > 0 > O=C1N[C@@]2(O[C@@H]3C=C[C@H]([C@@H]([C@@]3(C2)O)O)O)C(=O)N(C1=CC4=C(O)C(OC)=C(OC)C=C4)C > InChI=1S/C21H24N2O9/c1-23-11(8-10-4-6-13(30-2)16(31-3)15(10)25)18(27)22-21(19(23)28)9-20(29)14(32-21)7-5-12(24)17(20)26/h4-8,12,14,17,24-26,29H,9H2,1-3H3,(H,22,27)/t12-,14-,17+,20+,21+/m1/s1 > HCKQCACCKTUAQG-DIAALFMGSA-N $$$$