Mrv1572004221606582D 91 96 0 0 1 0 999 V2000 -8.9363 2.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2656 9.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1854 10.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8342 3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 9.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 9.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9449 6.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8821 4.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 9.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 10.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4849 7.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 4.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8647 13.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9449 12.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4048 14.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4849 13.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 14.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 15.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1347 6.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2030 5.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9153 8.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5946 12.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 11.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 14.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 11.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 15.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7550 10.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2444 9.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 15.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4554 9.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1347 13.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 11.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 14.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2149 14.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 10.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 11.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 14.9785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2951 6.8711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1052 8.8980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8647 11.7044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0841 11.7044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0841 13.8871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9744 10.6130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2121 4.6644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4937 16.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0250 9.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6748 11.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4343 14.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5651 8.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 11.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 13.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 11.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9721 4.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5651 6.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 6.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 6.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2444 5.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 16.1572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0742 3.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5946 5.9357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 11.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9449 10.7689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 15.0623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 15.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8352 9.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8352 7.4948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3246 11.0807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 12.4839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 14.5108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 10.7689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0250 5.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 9.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7550 14.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 17.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4849 9.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2149 12.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 13.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7550 8.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4343 12.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 12.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2444 12.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6301 4.8412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3753 5.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 15.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7550 6.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3753 8.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4048 12.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 10.9248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 13.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 10.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2712 3.8416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 6 5 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 18 17 1 0 0 0 0 19 7 1 0 0 0 0 20 8 1 0 0 0 0 30 2 1 0 0 0 0 30 3 1 0 0 0 0 30 21 1 0 0 0 0 31 13 2 0 0 0 0 31 14 1 0 0 0 0 31 22 1 0 0 0 0 32 23 1 0 0 0 0 32 25 2 0 0 0 0 33 24 1 0 0 0 0 33 26 2 0 0 0 0 34 15 2 0 0 0 0 34 16 1 0 0 0 0 35 9 2 0 0 0 0 35 32 1 0 0 0 0 36 10 2 0 0 0 0 36 35 1 0 0 0 0 37 17 1 0 0 0 0 38 11 1 0 0 0 0 39 21 1 0 0 0 0 40 22 1 0 0 0 0 41 23 1 0 0 0 0 42 24 1 0 0 0 0 43 28 1 0 0 0 0 44 12 1 0 0 0 0 45 18 1 0 0 0 0 46 27 1 0 0 0 0 47 40 1 0 0 0 0 37 48 1 6 0 0 0 49 39 1 0 0 0 0 50 41 1 0 0 0 0 51 42 1 0 0 0 0 52 43 1 0 0 0 0 44 53 1 1 0 0 0 54 38 1 0 0 0 0 56 55 2 0 0 0 0 57 55 1 0 0 0 0 58 26 1 0 0 0 0 58 29 2 0 0 0 0 59 4 1 4 0 0 0 59 53 2 0 0 0 0 60 19 1 0 0 0 0 60 55 1 0 0 0 0 61 25 1 0 0 0 0 61 36 1 0 0 0 0 62 27 1 4 0 0 0 62 47 2 0 0 0 0 63 29 1 0 0 0 0 63 33 1 0 0 0 0 64 37 1 0 0 0 0 64 45 2 0 0 0 0 39 65 1 1 0 0 0 65 46 2 0 0 0 0 38 66 1 6 0 0 0 66 49 2 0 0 0 0 40 67 1 1 0 0 0 67 52 2 0 0 0 0 41 68 1 6 0 0 0 68 51 2 0 0 0 0 42 69 1 6 0 0 0 69 48 2 0 0 0 0 43 70 1 6 0 0 0 70 50 2 0 0 0 0 71 20 1 0 0 0 0 71 44 1 0 0 0 0 71 54 1 0 0 0 0 72 28 1 0 0 0 0 73 34 1 0 0 0 0 74 45 1 0 0 0 0 46 75 1 4 0 0 0 76 47 1 0 0 0 0 48 77 1 4 0 0 0 49 78 1 4 0 0 0 50 79 1 4 0 0 0 51 80 1 4 0 0 0 52 81 1 4 0 0 0 82 53 1 0 0 0 0 83 54 2 0 0 0 0 37 84 1 1 0 0 0 38 85 1 6 0 0 0 39 86 1 1 0 0 0 40 87 1 1 0 0 0 41 88 1 6 0 0 0 42 89 1 6 0 0 0 43 90 1 6 0 0 0 44 91 1 6 0 0 0 M END > CHEM020723 > chemdb > [H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=NCC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC > InChI=1S/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1 > DGCPIBPDYFLAAX-YTAGXALCSA-N > C55H76N16O12 > 1153.313 > 1152.582861951 > 25 > 159 > 122.40268408236984 > 0 > 16 > 0 > 0 > (2S)-1-[(2S)-5-carbamimidamido-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene]amino}pentanoyl]-N-ethylpyrrolidine-2-carboximidic acid > 1.40 > 1.3268386718764922 > -4.47 > 1 > 6 > 1 > 3.229630732494207 > 2.7815748793272577 > 11.895239506053587 > 460.4500000000002 > 314.3351999999999 > 30 > 0 > 3.89e-02 g/l > (2S)-1-[(2S)-5-carbamimidamido-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-3-(3H-imidazol-4-yl)propylidene]amino}-3-(1H-indol-3-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene]amino}pentanoyl]-N-ethylpyrrolidine-2-carboximidic acid > 0 > Fertirelin > 38234-21-8 $$$$