Mrv0541 08221314132D 132138 0 0 1 0 999 V2000 1.9195 -4.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -4.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2063 -7.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4918 -8.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 -1.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 6.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5121 5.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5121 4.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -5.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -6.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 6.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6705 -5.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 5.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7976 6.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7976 4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 -5.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 -4.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6542 5.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 2.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 -1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3687 6.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9397 1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 -2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 5.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7773 -6.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -5.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3687 4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 2.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 -0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9397 4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 -4.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 2.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -3.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4918 -7.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6587 -2.0726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5108 6.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -1.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6542 4.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 4.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0831 5.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0831 4.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9397 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 2.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 -4.2770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9195 -2.6270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2253 4.7980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7963 3.1480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6339 -0.5645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4905 -0.1520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6529 3.5605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6529 -3.8645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2240 1.9105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5310 -3.9415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0818 -3.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4433 -1.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 -4.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 -3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 -1.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 3.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 3.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7025 -3.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -3.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 3.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 -2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6542 0.6730 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 -2.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 4.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 4.7980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7773 -7.5770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4872 -2.8796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 5.6230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -3.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 3.1480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 -3.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 -1.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 3.5605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 -0.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 3.1480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 0.6730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 2.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -3.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 -3.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7773 -4.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 1.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 5.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 -4.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6148 -1.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 -5.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 -2.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 4.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 -1.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 4.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -1.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 3.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 0.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0894 -2.5825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -3.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 3.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 -1.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4153 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0028 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4153 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1778 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8302 -1.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -4.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 -3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 3.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 -0.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -0.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 3.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -4.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 1.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3279 -3.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 2 0 0 0 0 10 9 1 0 0 0 0 13 11 2 0 0 0 0 14 7 1 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 12 1 0 0 0 0 25 18 2 0 0 0 0 26 19 1 0 0 0 0 27 20 2 0 0 0 0 28 21 1 0 0 0 0 29 22 2 0 0 0 0 30 23 1 0 0 0 0 31 24 2 0 0 0 0 32 11 1 0 0 0 0 33 10 1 0 0 0 0 34 12 1 0 0 0 0 45 1 1 0 0 0 0 45 2 1 0 0 0 0 45 35 1 0 0 0 0 46 3 1 0 0 0 0 46 4 1 0 0 0 0 47 5 1 6 0 0 0 48 6 1 4 0 0 0 49 19 2 0 0 0 0 49 20 1 0 0 0 0 49 37 1 0 0 0 0 50 21 2 0 0 0 0 50 22 1 0 0 0 0 50 39 1 0 0 0 0 51 23 2 0 0 0 0 51 24 1 0 0 0 0 51 38 1 0 0 0 0 52 18 1 0 0 0 0 52 36 2 0 0 0 0 52 40 1 0 0 0 0 53 13 1 0 0 0 0 53 41 1 0 0 0 0 53 43 2 0 0 0 0 54 14 2 0 0 0 0 54 25 1 0 0 0 0 55 15 2 0 0 0 0 55 36 1 0 0 0 0 55 54 1 0 0 0 0 56 26 2 0 0 0 0 56 27 1 0 0 0 0 57 28 2 0 0 0 0 57 29 1 0 0 0 0 58 30 2 0 0 0 0 58 31 1 0 0 0 0 59 16 1 0 0 0 0 60 35 1 0 0 0 0 61 40 1 0 0 0 0 62 37 1 0 0 0 0 63 38 1 0 0 0 0 64 39 1 0 0 0 0 65 41 1 0 0 0 0 66 42 1 0 0 0 0 67 44 1 0 0 0 0 68 17 1 0 0 0 0 69 42 1 0 0 0 0 70 47 1 0 0 0 0 66 71 1 6 0 0 0 72 60 1 0 0 0 0 73 61 1 0 0 0 0 74 63 1 0 0 0 0 75 62 1 0 0 0 0 76 64 1 0 0 0 0 77 65 1 0 0 0 0 78 67 1 0 0 0 0 68 79 1 6 0 0 0 80 59 1 0 0 0 0 83 56 1 0 0 0 0 84 70 2 0 0 0 0 85 81 2 0 0 0 0 86 32 2 0 0 0 0 86 43 1 0 0 0 0 87 33 1 0 0 0 0 87 46 1 0 0 0 0 88 47 1 0 0 0 0 88 79 2 0 0 0 0 89 48 2 0 0 0 0 61 89 1 6 0 0 0 90 57 1 0 0 0 0 90 71 1 0 0 0 0 91 58 1 0 0 0 0 91 81 1 0 0 0 0 59 92 1 1 0 0 0 92 72 2 0 0 0 0 60 93 1 1 0 0 0 93 74 2 0 0 0 0 62 94 1 6 0 0 0 94 73 2 0 0 0 0 63 95 1 1 0 0 0 95 76 2 0 0 0 0 65 96 1 1 0 0 0 96 75 2 0 0 0 0 64 97 1 1 0 0 0 97 78 2 0 0 0 0 67 98 1 6 0 0 0 98 77 2 0 0 0 0 99 66 1 0 0 0 0 99 82 2 0 0 0 0 100 69 2 0 0 0 0 100 82 1 0 0 0 0 101 34 1 0 0 0 0 101 68 1 0 0 0 0 101 80 1 0 0 0 0 102 44 1 0 0 0 0 103 48 1 0 0 0 0 104 69 1 0 0 0 0 105 70 1 0 0 0 0 106 71 2 0 0 0 0 72107 1 4 0 0 0 73108 1 4 0 0 0 74109 1 4 0 0 0 75110 1 4 0 0 0 76111 1 4 0 0 0 77112 1 4 0 0 0 78113 1 4 0 0 0 79114 1 4 0 0 0 115 80 2 0 0 0 0 116 81 1 0 0 0 0 117 82 1 0 0 0 0 119118 1 0 0 0 0 120119 2 0 0 0 0 121119 1 0 0 0 0 47122 1 1 0 0 0 59123 1 1 0 0 0 60124 1 1 0 0 0 61125 1 6 0 0 0 62126 1 6 0 0 0 63127 1 1 0 0 0 64128 1 1 0 0 0 65129 1 1 0 0 0 66130 1 1 0 0 0 67131 1 6 0 0 0 68132 1 1 0 0 0 M END > DBSALT000037 > drugbank > CC(O)=O.[H][C@](C)(N=C(O)[C@]1([H])CCCN1C(=O)[C@]([H])(CCCCNC(C)C)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(CC1=CC=C(NC(O)=N)C=C1)N=C(O)[C@]([H])(CC1=CC=C(NC(=O)[C@]2([H])CC(O)=NC(O)=N2)C=C1)N=C(O)[C@]([H])(CO)N=C(O)[C@@]([H])(CC1=CN=CC=C1)N=C(O)[C@@]([H])(CC1=CC=C(Cl)C=C1)N=C(O)[C@@]([H])(CC1=CC2=CC=CC=C2C=C1)N=C(C)O)C(O)=N > InChI=1S/C82H103ClN18O16.C2H4O2/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52;1-2(3)4/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117);1H3,(H,3,4)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+;/m1./s1 > AUTFSFUMNFDPLH-KYMMNHPFSA-N > C84H107ClN18O18 > 1692.311 > 1690.769926417 > 32 > 228 > -1.8990505395921617 > 172.32863063626021 > 0 > 19 > 0 > 0 > (2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-{[(2R)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-(naphthalen-2-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(pyridin-3-yl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-3-{4-[(4S)-2,6-dihydroxy-4,5-dihydropyrimidine-4-amido]phenyl}-1-hydroxypropylidene]amino}-1-hydroxy-3-{4-[(C-hydroxycarbonimidoyl)amino]phenyl}propylidene]amino}-N-[(2S)-1-[(2S)-2-{[(1R)-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]-4-methylpentanimidic acid; acetic acid > 3.14 > 10.926934103333332 > -5.04 > 1 > -2 > 8 > -2 > 3.060356800486963 > 2.64575666086509 > 553.2400000000004 > 458.73989999999964 > 41 > 0 > 1.50e-02 g/l > tetrahydrofolic acid > 0 > DBSALT000037 > Degarelix acetate hydrate > DB06699 > Degarelix > 934246-14-7 > EXT215F4ZU $$$$