CDK 1030232201 51 59 0 0 0 0 0 0 0 0999 V2000 1.4506 -2.3923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -2.5554 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -1.6846 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -2.2140 0.0000 S 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 2.9975 -0.7453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9746 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.1945 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 2.5009 -1.3576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 0.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 -1.1165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7114 0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -1.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 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 2.8311 -2.0173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2669 0.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 -0.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 -1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -2.8891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 -1.7078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5663 -3.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 -2.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 -1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 -1.5279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4959 -2.4779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8634 -3.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1443 -3.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -0.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 -0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 -2.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4140 -0.7065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 -2.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -2.8509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6411 -4.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 0.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -0.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 -2.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 -3.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 -3.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 0.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1106 -1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 -3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9901 -4.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 -3.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6368 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5456 -4.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9000 -4.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 4 1 6 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 17 10 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 6 0 0 0 12 20 1 0 0 0 0 17 21 1 6 0 0 0 20 22 1 0 0 0 0 23 20 1 6 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 27 23 1 0 0 0 0 28 23 1 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 1 0 0 0 28 35 1 6 0 0 0 36 28 1 0 0 0 0 29 37 2 0 0 0 0 31 38 1 0 0 0 0 32 39 2 0 0 0 0 33 40 1 0 0 0 0 36 41 1 6 0 0 0 36 42 1 0 0 0 0 38 43 2 0 0 0 0 40 44 2 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 2 0 0 0 0 42 48 1 0 0 0 0 45 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 17 20 1 0 0 0 0 22 24 2 0 0 0 0 30 37 1 0 0 0 0 31 34 1 0 0 0 0 33 36 1 0 0 0 0 39 43 1 0 0 0 0 45 48 1 0 0 0 0 M END > CHEBI:213681 > Leptosine M > 2 > (1S,2R,11R)-2-hydroxy-3-[(1S,7S,8R,9R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione > C33H36N6O8S4 > 772.930 > 772.14775 > 0 > S1SS[C@@]23N([C@H]4NC=5C=CC=CC5C4([C@H]2O)[C@]67C8=C(C=CC=C8)N[C@H]6N9C(=O)C(CO)N(C([C@]9([C@@H]7O)OC)=O)C)C(C(S1)(N(C)C3=O)C(C)C)=O > InChI=1S/C33H36N6O8S4/c1-15(2)32-28(46)39-25-30(17-11-7-9-13-19(17)35-25,23(43)33(39,27(45)37(32)4)49-51-50-48-32)29-16-10-6-8-12-18(16)34-24(29)38-21(41)20(14-40)36(3)26(44)31(38,47-5)22(29)42/h6-13,15,20,22-25,34-35,40,42-43H,14H2,1-5H3/t20?,22-,23-,24+,25-,29+,30?,31+,32?,33+/m1/s1 > SNOBMBVOZWFXHF-GQWRLTONSA-N $$$$