Mrv1572009291516022D 112117 0 0 0 0 999 V2000 -12.5062 -0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5062 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7952 -1.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0841 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0841 -0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7952 -0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3731 -1.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6620 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6620 -0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3731 -0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2399 -1.7357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2399 -0.6901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9510 -0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5289 -2.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8177 -0.6901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5289 -0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 -1.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 -0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1067 -0.2718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9317 -1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -0.6901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6427 -0.2718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 -0.6901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 -0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -1.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -0.2718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3346 -1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 -0.6901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3764 -0.2718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5289 0.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1067 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 0.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -0.6901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 -1.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 -0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 -0.2718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6427 -1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6427 -0.6901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9317 -0.2718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 -0.6901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3538 -0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4870 -1.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4870 -0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7760 -0.2718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0456 0.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3538 0.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1981 -0.2718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8254 -0.7738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4947 -0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2856 0.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4908 0.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8177 -1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5289 -2.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8177 1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8177 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5289 2.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2399 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2399 1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5289 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9510 2.8651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8254 -1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1144 -2.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5783 -2.0286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2894 -1.6103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9587 -2.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6697 -1.6103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9587 -2.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2894 -0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3538 -2.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 -1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3538 -2.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -2.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 -2.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -3.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 -2.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 -2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 -3.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -2.0286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 -1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 0.9829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7760 0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5289 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 1.5684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 1.5684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 2.8232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 3.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2399 0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9510 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6620 0.7738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3731 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0841 0.7738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7952 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5062 0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3731 2.0286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0841 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7952 2.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 29 28 1 6 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 16 31 2 0 0 0 0 19 32 1 6 0 0 0 24 33 2 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 34 38 1 0 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 37 41 1 0 0 0 0 42 43 1 0 0 0 0 40 43 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 42 46 1 0 0 0 0 35 47 2 0 0 0 0 43 48 2 0 0 0 0 45 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 49 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 2 0 0 0 0 32 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 56 61 1 0 0 0 0 59 62 1 0 0 0 0 50 63 1 1 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 66 70 1 6 0 0 0 39 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 28 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 74 79 1 0 0 0 0 77 80 1 0 0 0 0 20 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 81 86 1 0 0 0 0 38 87 1 6 0 0 0 87 88 1 0 0 0 0 27 89 1 1 0 0 0 89 90 1 0 0 0 0 46 91 1 1 0 0 0 91 92 1 0 0 0 0 88 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 97 99 1 0 0 0 0 99100 1 0 0 0 0 98101 1 0 0 0 0 101102 1 0 0 0 0 92103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 106110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 M END > DB06785 > drugbank > 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=CC=CN=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/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/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)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+/m1/s1 > GJNXBNATEDXMAK-PFLSVRRQSA-N > C80H113ClN18O13 > 1570.35 > 1568.8423035 > 20 > 225 > 170.37293890912568 > 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 > 3.42 > 1.6180238152835371 > -5.47 > 1 > 6 > 2 > 9.499922731548414 > 12.139057089229269 > 451.48999999999984 > 423.46209999999996 > 44 > 0 > 5.31e-03 g/l > ganirelix > 0 > DB06785 > approved > Ganirelix > Ganirelix > Fyremadel; Ganirelix Acetate; Ganirelix Gedeon Richter; Orgalutran > Ganirelix acetate $$$$