53461850 CDK 0510212310 30 32 0 0 0 0 0 0 0 0999 V2000 2.8148 -2.2243 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5208 2.6227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 -2.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9252 -1.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0918 0.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 -1.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 -3.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -1.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5208 0.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2353 3.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 3.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9333 1.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -1.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8354 -2.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9853 -1.6403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 0.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 0.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 -3.1037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 2.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 -1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -2.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -1.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6511 -2.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0918 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 2 13 2 0 0 0 0 2 20 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 24 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 10 30 2 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 28 2 0 0 0 0 17 26 1 0 0 0 0 17 27 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 26 29 1 0 0 0 0 M END > CHEBI:172702 > Protogonyautoxin I > 2 > (2,6-diamino-10,10-dihydroxy-9-sulooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl)methoxycarbonylsulamic acid > C10H17N7O11S2 > 475.400 > 475.04275 > 0 > S(OC1C(O)(O)C23N(C1)C(=NC(C3N=C(N2)N)COC(=O)NS(O)(=O)=O)N)(O)(=O)=O > InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26) > OKSSKVHGKYJNLL-UHFFFAOYSA-N $$$$