Mrv0541 08221314192D 104108 0 0 1 0 999 V2000 -5.9092 -1.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8290 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8290 2.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 1.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9125 0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9153 -0.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 -0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 -3.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -5.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 -0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 -3.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 -6.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 3.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 2.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 4.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 3.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7650 4.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4873 4.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 -3.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 -4.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 -1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 4.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 4.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 3.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 -0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 2.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 4.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8585 4.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9472 0.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1627 4.6968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9387 -3.4106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7488 -1.3837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5083 1.4227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2724 1.4227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2724 3.6054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3820 0.3313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3986 0.3313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8557 -5.6173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3314 5.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 4.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 -2.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 2.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6157 -5.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 -4.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 -4.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 -7.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2889 1.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -3.4106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 -4.8138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 -8.2174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 4.2383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -4.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 1.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 3.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 5.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 -2.7869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 -0.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 0.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 2.2022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 3.7613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 0.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 0.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -6.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 -7.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 -4.8138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 -1.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 4.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 5.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 5.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 -1.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8585 1.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 1.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 2.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 1.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 -1.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2737 -5.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 -4.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9219 -8.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7488 0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2541 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8416 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2541 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0166 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 3.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 -4.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 -2.1633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 2.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 0.6431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 3.4495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 0.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 0.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 -6.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 2 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 13 9 1 0 0 0 0 16 14 1 0 0 0 0 17 15 2 0 0 0 0 19 18 1 0 0 0 0 20 8 1 0 0 0 0 21 9 1 0 0 0 0 31 1 1 0 0 0 0 31 2 1 0 0 0 0 31 22 1 0 0 0 0 32 14 2 0 0 0 0 32 15 1 0 0 0 0 32 23 1 0 0 0 0 33 24 1 0 0 0 0 33 26 2 0 0 0 0 34 25 1 0 0 0 0 34 27 2 0 0 0 0 35 16 2 0 0 0 0 35 17 1 0 0 0 0 36 10 2 0 0 0 0 36 33 1 0 0 0 0 37 11 2 0 0 0 0 37 36 1 0 0 0 0 38 18 1 0 0 0 0 39 12 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 25 1 0 0 0 0 44 28 1 0 0 0 0 45 29 1 0 0 0 0 46 13 1 0 0 0 0 47 19 1 0 0 0 0 38 48 1 1 0 0 0 49 40 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 53 44 1 0 0 0 0 54 45 1 0 0 0 0 46 55 1 1 0 0 0 56 39 1 0 0 0 0 59 3 1 0 0 0 0 59 4 1 0 0 0 0 59 5 1 0 0 0 0 60 57 2 0 0 0 0 61 57 1 0 0 0 0 62 58 2 0 0 0 0 63 27 1 0 0 0 0 63 30 2 0 0 0 0 64 20 1 0 0 0 0 64 57 1 0 0 0 0 65 26 1 0 0 0 0 65 37 1 0 0 0 0 66 30 1 0 0 0 0 66 34 1 0 0 0 0 67 38 1 0 0 0 0 67 47 2 0 0 0 0 39 68 1 6 0 0 0 68 49 2 0 0 0 0 40 69 1 1 0 0 0 69 54 2 0 0 0 0 41 70 1 1 0 0 0 70 53 2 0 0 0 0 42 71 1 6 0 0 0 71 52 2 0 0 0 0 43 72 1 1 0 0 0 72 48 2 0 0 0 0 44 73 1 6 0 0 0 73 51 2 0 0 0 0 45 74 1 6 0 0 0 74 50 2 0 0 0 0 75 55 2 0 0 0 0 76 58 1 0 0 0 0 75 76 1 4 0 0 0 77 21 1 0 0 0 0 77 46 1 0 0 0 0 77 56 1 0 0 0 0 78 28 1 0 0 0 0 79 35 1 0 0 0 0 80 47 1 0 0 0 0 48 81 1 4 0 0 0 49 82 1 4 0 0 0 50 83 1 4 0 0 0 51 84 1 4 0 0 0 52 85 1 4 0 0 0 53 86 1 4 0 0 0 54 87 1 4 0 0 0 88 55 1 0 0 0 0 89 56 2 0 0 0 0 90 58 1 0 0 0 0 91 29 1 0 0 0 0 91 59 1 0 0 0 0 93 92 1 0 0 0 0 94 93 2 0 0 0 0 95 93 1 0 0 0 0 38 96 1 6 0 0 0 39 97 1 6 0 0 0 40 98 1 1 0 0 0 41 99 1 1 0 0 0 42100 1 6 0 0 0 43101 1 1 0 0 0 44102 1 6 0 0 0 45103 1 6 0 0 0 46104 1 6 0 0 0 M END > DBSALT000093 > drugbank > CC(O)=O.[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)=N[C@]([H])(COC(C)(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NNC(O)=N > InChI=1S/C59H84N18O14.C2H4O2/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38;1-2(3)4/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90);1H3,(H,3,4)/t38-,39-,40-,41-,42-,43-,44-,45+,46-;/m0./s1 > IKDXDQDKCZPQSZ-JHYYTBFNSA-N > C61H88N18O16 > 1329.4624 > 1328.662568858 > 29 > 183 > 0.37259138038913897 > 132.33728771052978 > 0 > 19 > 0 > 0 > (2S)-1-[(2S)-2-{[(2S)-2-{[(2R)-3-(tert-butoxy)-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-hydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoyl]-N-[(C-hydroxycarbonimidoyl)amino]pyrrolidine-2-carboximidic acid; acetic acid > 1.55 > 1.9520636756983885 > -4.41 > 1 > 0 > 6 > 0 > 3.1421320692854944 > 2.705828978101237 > 11.895239492965588 > 525.7900000000003 > 362.3783999999998 > 33 > 0 > 4.93e-02 g/l > tetrahydrofolic acid > 0 > DBSALT000093 > Goserelin acetate > DB00014 > Goserelin > 145781-92-6 > 6YUU2PV0U8 $$$$