CDK 1030232201 34 38 0 0 0 0 0 0 0 0999 V2000 7.4159 2.3478 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6063 2.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3391 3.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 1.8849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5295 3.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8736 1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2545 2.0437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3313 1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9872 2.8242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6838 1.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 0.4827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1776 2.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 0.6415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 1.4694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0562 -0.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0585 1.4448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8658 -0.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -0.9195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 0.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 -0.7607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5162 0.8231 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 -0.0550 0.0000 C 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 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 2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 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 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 7 10 1 1 0 0 0 11 8 1 0 0 0 0 9 12 1 6 0 0 0 10 13 1 0 0 0 0 11 14 1 6 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 21 16 1 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 7 9 1 0 0 0 0 11 13 1 0 0 0 0 21 19 1 6 0 0 0 22 23 1 0 0 0 0 29 31 1 0 0 0 0 M END > CHEBI:214137 > Chlorotrithiobrevamide > 2 > (1R,3R,4R,7R,8S,12S)-4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-ene-11,17-dione > C20H21ClN2O8S3 > 549.020 > 548.01486 > 0 > Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SSSC([C@H](C(N3O2)=O)NC4=O)C5=C(O)C(OC)=C(OC)C=C5 > InChI=1S/C20H21ClN2O8S3/c1-29-10-5-3-8(13(25)14(10)30-2)15-12-17(26)23-20(18(27)22-12,33-34-32-15)7-19(28)11(21)6-4-9(24)16(19)31-23/h3-6,9,11-12,15-16,24-25,28H,7H2,1-2H3,(H,22,27)/t9-,11-,12-,15?,16+,19+,20-/m1/s1 > TXXAZKKOCSTFPI-GHYZKQQQSA-N $$$$