Mrv1909 05272114222D 92 96 0 0 1 0 999 V2000 -4.0460 3.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 3.5446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 3.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 4.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 2.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6255 -3.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5392 -2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8248 -1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1103 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8248 -1.0124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1103 -0.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3958 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6814 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9669 -1.0124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2524 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 -1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 -0.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1090 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 -1.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0343 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -0.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1777 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -1.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3212 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0357 -1.0124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -0.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4646 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1791 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9328 -0.9355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4848 -0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0722 0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1043 -1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4912 -2.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8889 -1.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0604 -2.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8450 -3.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 -1.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1791 1.8749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1791 2.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 3.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 3.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 0.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0357 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 0.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 -3.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 0.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 0.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9669 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 -2.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 -2.1662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1397 -2.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 -2.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 -3.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 -4.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 -4.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3959 -1.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1103 0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8248 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9110 1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7180 1.6295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1305 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5785 0.3019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2929 -1.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8450 -2.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4324 -3.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7680 -3.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 32 1 0 0 0 0 33 37 1 1 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 31 42 2 0 0 0 0 30 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 28 50 2 0 0 0 0 27 51 1 6 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 23 55 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 21 59 2 0 0 0 0 20 60 1 6 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 61 1 0 0 0 0 64 67 1 0 0 0 0 18 68 2 0 0 0 0 17 69 1 1 0 0 0 69 70 1 0 0 0 0 15 71 2 0 0 0 0 14 72 1 6 0 0 0 72 73 1 0 0 0 0 74 73 2 0 0 0 0 75 74 1 0 0 0 0 76 75 1 0 0 0 0 77 76 2 0 0 0 0 73 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 76 1 0 0 0 0 12 82 2 0 0 0 0 11 83 1 1 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 84 1 0 0 0 0 7 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 6 1 0 0 0 0 91 92 2 0 0 0 0 M END > DBSALT003182 > drugbank > CS(O)(=O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1 > InChI=1S/C59H84N16O12.CH4O3S/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40;1-5(2,3)4/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64);1H3,(H,2,3,4)/t40-,41-,42-,43+,44-,45-,46-,47-,48-;/m0./s1 > MBIDSOMXPLCOHS-XNHQSDQCSA-N > C60H88N16O15S > 1305.52 > 1304.633577372 > 16 > 180 > 2.120890718047624 > 127.22354153884322 > 0 > 16 > 0 > 0 > (2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-4-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide; methanesulfonic acid > 1.04 > -2.40151467036951 > -4.55 > 1 > 1 > 6 > 1 > 10.979074128694565 > 9.489202729908316 > 11.918318983199532 > 429.04 > 327.2417000000001 > 32 > 0 > 3.38e-02 g/l > leuprorelin; methanesulfonic acid > 0 > DBSALT003182 > Leuprolide mesylate > DB00007 > Leuprolide > 944347-41-5 > 8E3C3C493W $$$$