Mrv1652306031606032D 87 92 0 0 0 0 999 V2000 -8.9303 4.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4801 2.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6235 -1.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3172 4.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8429 6.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6498 6.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 3.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4965 6.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5879 5.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2019 6.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4801 4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3215 6.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9103 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4814 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9103 -1.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4814 -1.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3863 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6412 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0511 4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2416 5.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1959 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3393 3.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4827 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8074 3.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2834 0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4814 3.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5029 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4801 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6235 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1959 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0537 4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1971 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1959 -2.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1400 5.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9469 5.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0537 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 3.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4814 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3393 3.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7682 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1959 2.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5765 5.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4662 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0537 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 2.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6235 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7669 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6248 2.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0537 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1959 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3611 5.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 5.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 3.8398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0904 0.3728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5326 4.5003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 3.8398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.3594 4.5298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.9508 1.7004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.7212 -1.1826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 3.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6235 1.3648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0524 0.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4814 1.3648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0537 2.6023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.7682 0.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9103 3.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 5.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4814 3.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1959 -3.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9512 -2.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3393 0.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6235 3.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 0.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7669 -0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6248 1.7773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3393 1.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9103 1.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9742 5.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6235 3.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 8 7 2 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 14 10 1 0 0 0 0 17 15 1 0 0 0 0 18 16 2 0 0 0 0 20 19 1 0 0 0 0 21 9 1 0 0 0 0 22 10 1 0 0 0 0 32 2 1 0 0 0 0 32 3 1 0 0 0 0 32 23 1 0 0 0 0 33 4 1 0 0 0 0 33 5 1 0 0 0 0 33 24 1 0 0 0 0 34 15 2 0 0 0 0 34 16 1 0 0 0 0 34 25 1 0 0 0 0 35 26 1 0 0 0 0 35 28 2 0 0 0 0 36 27 1 0 0 0 0 36 29 2 0 0 0 0 37 17 2 0 0 0 0 37 18 1 0 0 0 0 38 11 2 0 0 0 0 38 35 1 0 0 0 0 39 12 2 0 0 0 0 39 38 1 0 0 0 0 40 19 1 0 0 0 0 41 13 1 0 0 0 0 42 23 1 0 0 0 0 43 24 1 0 0 0 0 44 25 1 0 0 0 0 45 26 1 0 0 0 0 46 27 1 0 0 0 0 47 30 1 0 0 0 0 48 14 1 0 0 0 0 49 20 1 0 0 0 0 50 40 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 55 46 1 0 0 0 0 56 47 1 0 0 0 0 57 48 1 0 0 0 0 58 41 1 0 0 0 0 60 59 2 0 0 0 0 61 59 1 0 0 0 0 62 29 1 0 0 0 0 62 31 2 0 0 0 0 63 6 1 4 0 0 0 63 57 2 0 0 0 0 64 21 1 0 0 0 0 64 59 1 0 0 0 0 65 28 1 0 0 0 0 65 39 1 0 0 0 0 66 31 1 0 0 0 0 66 36 1 0 0 0 0 67 40 1 0 0 0 0 67 49 2 0 0 0 0 68 41 1 4 0 0 0 68 51 2 0 0 0 0 69 42 1 4 0 0 0 69 52 2 0 0 0 0 70 43 1 4 0 0 0 70 53 2 0 0 0 0 71 44 1 4 0 0 0 71 56 2 0 0 0 0 72 45 1 4 0 0 0 72 55 2 0 0 0 0 73 46 1 4 0 0 0 73 50 2 0 0 0 0 74 47 1 4 0 0 0 74 54 2 0 0 0 0 75 22 1 0 0 0 0 75 48 1 0 0 0 0 75 58 1 0 0 0 0 76 30 1 0 0 0 0 77 37 1 0 0 0 0 78 49 1 0 0 0 0 79 50 1 0 0 0 0 80 51 1 0 0 0 0 81 52 1 0 0 0 0 82 53 1 0 0 0 0 83 54 1 0 0 0 0 84 55 1 0 0 0 0 85 56 1 0 0 0 0 86 57 1 0 0 0 0 87 58 2 0 0 0 0 M END > CHEM042656 > chemdb > CCN=C(O)C1CCCN1C(=O)C(CCCNC(N)=N)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)C(CO)N=C(O)C(CC1=CNC2=CC=CC=C12)N=C(O)C(CC1=CN=CN1)N=C(O)C1CCC(O)=N1 > InChI=1S/C59H84N16O12/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/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) > GFIJNRVAKGFPGQ-UHFFFAOYSA-N > C59H84N16O12 > 1209.421 > 1208.645462209 > 25 > 171 > 128.46151855350948 > 0 > 16 > 0 > 0 > 1-(5-carbamimidamido-2-{[2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(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-hydroxy-4-methylpentylidene}amino)-1-hydroxy-4-methylpentylidene]amino}pentanoyl)-N-ethylpyrrolidine-2-carboximidic acid > 1.76 > 3.1504619150681945 > -4.59 > 1 > 6 > 1 > 3.2478120847362466 > 2.815375480901481 > 11.89523951292367 > 460.4500000000002 > 332.50269999999983 > 32 > 0 > 3.08e-02 g/l > acetate, leuprolide > 0 > 1-{5-[(diaminomethylidene)amino]-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-methylpentanamido)pentanoyl} > 53714-56-0 $$$$