Mrv1909 03072017272D 100113 0 0 0 0 999 V2000 1.1601 -5.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 -3.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 -3.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -5.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 -4.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -3.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 -4.3918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4181 -3.9606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8847 -3.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -4.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 -1.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 -1.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 -0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2503 -0.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 0.9305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2472 1.7505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 2.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 1.7540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6765 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 2.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1061 1.7576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 1.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 2.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 2.1620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3240 2.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 1.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1004 1.7382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1039 2.5609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8142 2.9670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5255 2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8072 1.3216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5236 1.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1336 1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7944 0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9746 0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0956 0.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8182 2.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0789 3.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2426 2.9670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8165 3.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5339 4.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5335 5.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2502 5.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9662 5.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9612 4.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2441 3.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 2.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7032 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7001 -1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4177 -2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1304 -1.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9604 -1.7999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3965 -1.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8407 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4179 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1305 -0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8495 0.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4179 0.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1326 0.8332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1336 1.6533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4217 2.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7071 1.6568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7042 0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2747 1.6604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8511 2.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8473 1.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 2.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 2.0648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0567 2.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 1.6410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2769 2.4638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 2.8698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8553 2.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 1.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8572 1.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 1.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 0.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 0.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 2.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 3.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1382 2.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 3.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 4.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 4.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 5.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 4.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 4.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1367 3.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 2.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 0 0 0 8 2 1 6 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 11 12 2 0 0 0 0 18 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 17 19 1 0 0 0 0 25 27 1 1 0 0 0 18 19 2 0 0 0 0 27 28 1 0 0 0 0 13 14 2 0 0 0 0 23 29 1 0 0 0 0 19 14 1 0 0 0 0 22 30 1 1 0 0 0 27 31 2 0 0 0 0 18 21 1 0 0 0 0 32 33 1 0 0 0 0 33 36 1 0 0 0 0 35 34 1 0 0 0 0 34 32 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 40 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 39 1 0 0 0 0 35 44 1 6 0 0 0 39 45 1 1 0 0 0 33 46 2 0 0 0 0 38 47 2 0 0 0 0 37 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 49 1 0 0 0 0 32 55 1 1 0 0 0 32 28 1 0 0 0 0 62 65 1 0 0 0 0 65 67 1 0 0 0 0 66 67 1 0 0 0 0 56 57 2 0 0 0 0 63 56 1 0 0 0 0 57 58 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 66 71 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 62 64 1 0 0 0 0 70 72 1 1 0 0 0 63 64 2 0 0 0 0 72 73 1 0 0 0 0 58 59 2 0 0 0 0 68 74 1 0 0 0 0 64 59 1 0 0 0 0 67 75 1 1 0 0 0 72 76 2 0 0 0 0 63 66 1 0 0 0 0 77 78 1 0 0 0 0 78 81 1 0 0 0 0 80 79 1 0 0 0 0 79 77 1 0 0 0 0 80 81 1 0 0 0 0 80 84 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 85 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 84 1 0 0 0 0 80 89 1 6 0 0 0 84 90 1 1 0 0 0 78 91 2 0 0 0 0 83 92 2 0 0 0 0 82 93 1 6 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 99 94 1 0 0 0 0 77100 1 1 0 0 0 77 73 1 0 0 0 0 M END > DBSALT000979 > drugbank > O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O.[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O > InChI=1S/2C33H35N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,25-,26+,27+,32-,33+;1-,2-/m111/s1 > CJMJLDQKTOJACI-BGQAIRJTSA-N > C70H76N10O16 > 1313.432 > 1312.544076407 > 6 > 172 > 0.8557379920206556 > 62.569963241806704 > 0 > 3 > 0 > 0 > (2R,3R)-2,3-dihydroxybutanedioic acid; bis((4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide) > 2.95 > 2.597697310346601 > -3.42 > 1 > 1 > 16 > 1 > 11.635502175693668 > 9.695263245586666 > 7.780484014775068 > 118.21000000000001 > 160.16779999999991 > 11 > 0 > 2.23e-01 g/l > lugol's iodine > 0 > DBSALT000979 > Ergotamine tartrate > DB00696 > Ergotamine > 379-79-3 > MRU5XH3B48 $$$$