Mrv1572004031616062D 120123 0 0 0 0 999 V2000 -6.9073 1.3672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -3.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9800 -3.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 -3.1702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9470 -2.9129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 -2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 0.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 1.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -1.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 3.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -0.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 1.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 4.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 5.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 9.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0031 0.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7176 -0.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 8.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 -4.8202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -4.4077 0.0000 N 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 2.3809 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 0.5422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9534 -1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 -8.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 -9.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 1.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 0.1297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3809 -8.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -9.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 2.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 -0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 1.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 0.5422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9059 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 2.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 2.6047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9534 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3823 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 1.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 4.2548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0968 1.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 1.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 3.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7638 2.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 3.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 -1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 4.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7638 1.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4783 3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 3.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 5.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 4.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 5.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4783 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1928 2.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 5.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 5.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1928 1.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 3.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 5.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 6.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 4.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 5.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4321 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 9.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 9.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7176 -0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1111 1 0 0 0 0 2 41 2 0 0 0 0 3 43 2 0 0 0 0 4 47 2 0 0 0 0 5 54 2 0 0 0 0 6 55 2 0 0 0 0 7 63 2 0 0 0 0 8 70 2 0 0 0 0 9 77 1 0 0 0 0 10 82 1 0 0 0 0 11 81 2 0 0 0 0 12 87 2 0 0 0 0 13 93 2 0 0 0 0 14109 2 0 0 0 0 15119 1 0 0 0 0 16120 1 0 0 0 0 17120 2 0 0 0 0 18119 2 0 0 0 0 19 37 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 42 20 1 6 0 0 0 20 47 1 0 0 0 0 21 43 1 0 0 0 0 48 21 1 1 0 0 0 46 22 1 6 0 0 0 22 55 1 0 0 0 0 23 52 1 0 0 0 0 23 62 2 0 0 0 0 24 54 1 0 0 0 0 58 25 1 6 0 0 0 25 63 1 0 0 0 0 26 62 1 0 0 0 0 26 68 1 0 0 0 0 27 62 1 0 0 0 0 27 67 1 0 0 0 0 64 28 1 1 0 0 0 28 70 1 0 0 0 0 29 65 1 0 0 0 0 29 76 2 0 0 0 0 71 30 1 6 0 0 0 30 81 1 0 0 0 0 31 76 1 0 0 0 0 31 86 1 0 0 0 0 32 76 1 0 0 0 0 32 85 1 0 0 0 0 80 33 1 1 0 0 0 33 87 1 0 0 0 0 84 34 1 1 0 0 0 34 93 1 0 0 0 0 90 35 1 6 0 0 0 35109 1 0 0 0 0 36 97 1 0 0 0 0 36106 2 0 0 0 0 37 38 1 0 0 0 0 37 43 1 6 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 49 1 0 0 0 0 46 47 1 0 0 0 0 46 50 1 0 0 0 0 48 53 1 0 0 0 0 48 54 1 0 0 0 0 49 52 1 0 0 0 0 50 51 1 0 0 0 0 51 56 1 0 0 0 0 51 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 65 1 0 0 0 0 63 64 1 0 0 0 0 64 66 1 0 0 0 0 66 69 1 0 0 0 0 67 72 1 0 0 0 0 68 73 1 0 0 0 0 69 74 2 0 0 0 0 69 75 1 0 0 0 0 70 71 1 0 0 0 0 71 77 1 0 0 0 0 74 78 1 0 0 0 0 75 79 2 0 0 0 0 78 82 2 0 0 0 0 79 82 1 0 0 0 0 80 81 1 0 0 0 0 80 83 1 0 0 0 0 83 89 1 0 0 0 0 84 87 1 0 0 0 0 84 88 1 0 0 0 0 85 92 1 0 0 0 0 86 91 1 0 0 0 0 88 94 1 0 0 0 0 89 96 1 0 0 0 0 89 97 2 0 0 0 0 90 93 1 0 0 0 0 90 95 1 0 0 0 0 94 99 2 0 0 0 0 94100 1 0 0 0 0 95 98 1 0 0 0 0 96101 2 0 0 0 0 98102 2 0 0 0 0 98103 1 0 0 0 0 99107 1 0 0 0 0 100108 2 0 0 0 0 101106 1 0 0 0 0 102104 1 0 0 0 0 103110 2 0 0 0 0 104105 1 0 0 0 0 104112 2 0 0 0 0 105110 1 0 0 0 0 105113 2 0 0 0 0 107111 2 0 0 0 0 108111 1 0 0 0 0 109114 1 0 0 0 0 112115 1 0 0 0 0 113116 1 0 0 0 0 115116 2 0 0 0 0 117120 1 0 0 0 0 118119 1 0 0 0 0 M END > DBSALT001230 > drugbank > CC(O)=O.CC(O)=O.CCNC(NCC)=NCCCC[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O > InChI=1S/C80H113ClN18O13.2C2H4O2/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54;2*1-2(3)4/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89);2*1H3,(H,3,4)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+;;/m1../s1 > OVBICQMTCPFEBS-SATRDZAXSA-N > C84H121ClN18O17 > 1690.45 > 1688.8845622 > 20 > 241 > 171.9149645835655 > 0 > 16 > 0 > 0 > (2R)-6-{[bis(ethylamino)methylidene]amino}-N-[(1S)-1-{[(2S)-6-{[bis(ethylamino)methylidene]amino}-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}-3-methylbutyl]-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]hexanamide; bis(acetic acid) > 3.42 > 1.6180238152835371 > -5.47 > 1 > 6 > 2 > 9.499922731548414 > 12.139057089229269 > 451.48999999999967 > 423.4621 > 44 > 0 > 5.31e-03 g/l > bis(acetic acid); ganirelix > 0 > DBSALT001230 > Ganirelix acetate > DB06785 > Ganirelix > 129311-55-3 > 56U7906FQW $$$$