Mrv1909 02052002282D 101106 0 0 0 0 999 V2000 5.5543 -4.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -5.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5543 -6.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 -5.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 -5.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6041 0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6041 0.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4048 -1.0693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3185 -0.2488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0721 0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6244 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4606 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4606 -1.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8896 -0.2488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1750 0.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1750 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4606 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3744 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 2.3930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 1.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7071 1.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 0.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 0.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 -0.2488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0317 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 -1.7638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 -2.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 -3.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -3.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5281 -3.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 -2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 -1.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -0.2488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8883 0.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8883 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 1.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 0.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -0.2488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2547 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -2.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 -2.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 -1.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -0.2488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 0.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3983 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 2.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 0.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 0.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 -0.2488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5418 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3996 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3996 -1.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 -0.2488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 0.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6852 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3996 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3996 2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 2.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 3.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3996 3.8760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8286 3.8760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0393 -0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8239 -1.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 0.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8677 -0.1718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4196 0.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0073 1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2003 0.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0144 -2.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2279 -3.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4261 -1.5310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 -2.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2175 -2.7076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2117 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5474 -1.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 2.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 3.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 3.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 3.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 6 7 2 0 0 0 0 9 8 1 1 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 6 14 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 27 35 1 0 0 0 0 30 35 1 0 0 0 0 12 24 1 0 0 0 0 36 37 2 0 0 0 0 38 39 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 1 0 0 0 40 41 1 0 0 0 0 22 38 1 0 0 0 0 42 43 2 0 0 0 0 44 45 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 6 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 47 53 1 0 0 0 0 36 44 1 0 0 0 0 54 55 2 0 0 0 0 56 57 1 0 0 0 0 54 57 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 59 64 2 0 0 0 0 42 56 1 0 0 0 0 65 66 2 0 0 0 0 67 68 1 0 0 0 0 65 68 1 0 0 0 0 68 69 1 6 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 54 67 1 0 0 0 0 73 74 2 0 0 0 0 75 76 1 0 0 0 0 73 76 1 0 0 0 0 76 77 1 1 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 65 75 1 0 0 0 0 84 85 2 0 0 0 0 86 87 1 0 0 0 0 87 84 1 1 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 86 90 1 0 0 0 0 73 86 1 0 0 0 0 91 92 2 0 0 0 0 93 94 1 0 0 0 0 91 94 1 0 0 0 0 84 93 1 0 0 0 0 91 95 1 0 0 0 0 11 96 1 0 0 0 0 96 8 1 0 0 0 0 96 97 2 0 0 0 0 57 58 1 6 0 0 0 62 98 1 0 0 0 0 98 99 2 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101 63 1 0 0 0 0 M END > DBSALT000324 > drugbank > O.CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O > InChI=1S/C66H83N17O13.C2H4O2.H2O/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46;1-2(3)4;/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71);1H3,(H,3,4);1H2/t46-,47-,48-,49-,50+,51-,52-,53-,54-;;/m0../s1 > FSBTYDWUUWLHBD-UDXTWCDOSA-N > C68H89N17O16 > 1400.563 > 1399.667319854 > 17 > 190 > 1.251231390947128 > 135.59674346848482 > 0 > 17 > 0 > 0 > (2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-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]-3-(naphthalen-2-yl)propanamido]-4-methylpentanamide acetic acid hydrate > 1.21 > -2.6955841196276653 > -4.90 > 1 > 1 > 8 > 1 > 10.979165283699096 > 9.489206120535199 > 11.918509942804729 > 472.1299999999998 > 357.79550000000023 > 33 > 0 > 1.66e-02 g/l > nafarelin > 0 > DBSALT000324 > Nafarelin acetate > DB00666 > Nafarelin > 86220-42-0 > 8ENZ0QJW4H $$$$