Mrv1572004021619112D 94 98 0 0 0 0 999 V2000 1.4902 4.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 -7.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -7.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 5.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 7.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -7.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 -7.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 5.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 7.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 -1.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 -1.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 5.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 7.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 -5.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 -6.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 5.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 -5.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 3.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 -6.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -6.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 -2.7917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7757 5.4582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0613 3.3957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0821 -0.3167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3676 -4.0292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5110 -4.4417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6531 -1.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6061 7.1806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9599 6.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2456 -2.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 4.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 6.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 5.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 5.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7446 6.1608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 6.6957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0626 5.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1187 -6.6712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 5.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 6.1187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 0.9207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9791 -5.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 -5.7517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6936 -3.1273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 2.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 4.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 -0.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -4.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 -4.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 -2.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 6.6957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 -1.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6544 0.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 7.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0661 -2.6004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 1.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 0.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -2.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 4.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -3.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 -2.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 -1.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 7.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 5.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0661 0.2540 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9831 -3.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 6.2832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 3.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 0.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 -3.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -4.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 -1.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1894 7.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 13 11 1 0 0 0 0 14 12 2 0 0 0 0 16 15 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 29 1 1 0 0 0 0 29 2 1 0 0 0 0 29 19 1 0 0 0 0 30 11 2 0 0 0 0 30 12 1 0 0 0 0 30 20 1 0 0 0 0 31 7 2 0 0 0 0 31 21 1 0 0 0 0 32 21 2 0 0 0 0 32 22 1 0 0 0 0 33 23 1 0 0 0 0 33 24 2 0 0 0 0 34 13 2 0 0 0 0 34 14 1 0 0 0 0 35 8 2 0 0 0 0 35 31 1 0 0 0 0 36 15 1 0 0 0 0 37 9 1 0 0 0 0 38 19 1 0 0 0 0 39 20 1 0 0 0 0 40 22 1 0 0 0 0 41 23 1 0 0 0 0 42 27 1 0 0 0 0 43 10 1 0 0 0 0 44 25 1 0 0 0 0 45 16 1 0 0 0 0 46 26 1 0 0 0 0 47 39 1 0 0 0 0 36 48 1 1 0 0 0 49 38 1 0 0 0 0 50 41 1 0 0 0 0 51 40 1 0 0 0 0 52 42 1 0 0 0 0 43 53 1 6 0 0 0 54 37 1 0 0 0 0 56 44 2 0 0 0 0 57 55 2 0 0 0 0 58 55 1 0 0 0 0 59 24 1 0 0 0 0 59 28 2 0 0 0 0 60 17 1 0 0 0 0 60 55 1 0 0 0 0 61 25 1 4 0 0 0 61 53 2 0 0 0 0 62 26 1 4 0 0 0 62 47 2 0 0 0 0 63 28 1 0 0 0 0 63 33 1 0 0 0 0 64 32 1 0 0 0 0 64 35 1 0 0 0 0 65 36 1 0 0 0 0 65 45 2 0 0 0 0 38 66 1 1 0 0 0 66 46 2 0 0 0 0 37 67 1 1 0 0 0 67 49 2 0 0 0 0 39 68 1 6 0 0 0 68 52 2 0 0 0 0 41 69 1 1 0 0 0 69 48 2 0 0 0 0 40 70 1 1 0 0 0 70 50 2 0 0 0 0 42 71 1 1 0 0 0 71 51 2 0 0 0 0 72 18 1 0 0 0 0 72 43 1 0 0 0 0 72 54 1 0 0 0 0 73 27 1 0 0 0 0 74 34 1 0 0 0 0 75 44 1 0 0 0 0 76 45 1 0 0 0 0 46 77 1 4 0 0 0 78 47 1 0 0 0 0 48 79 1 4 0 0 0 49 80 1 4 0 0 0 50 81 1 4 0 0 0 51 82 1 4 0 0 0 52 83 1 4 0 0 0 84 53 1 0 0 0 0 85 54 2 0 0 0 0 36 87 1 6 0 0 0 37 88 1 1 0 0 0 38 89 1 1 0 0 0 39 90 1 6 0 0 0 40 91 1 1 0 0 0 41 92 1 1 0 0 0 42 93 1 1 0 0 0 43 94 1 1 0 0 0 M END > DBSALT000982 > drugbank > Cl.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CC2=CC=CC=C2N1)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(O)=N > InChI=1S/C55H75N17O13.ClH/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)61-25-44(56)75)66-46(77)26-62-47(78)39(20-30-11-13-34(74)14-12-30)68-52(83)42(27-73)71-51(82)40(22-32-21-31-7-3-4-8-35(31)64-32)70-50(81)41(23-33-24-59-28-63-33)69-48(79)36-15-16-45(76)65-36;/h3-4,7-8,11-14,21,24,28-29,36-43,64,73-74H,5-6,9-10,15-20,22-23,25-27H2,1-2H3,(H2,56,75)(H,59,63)(H,61,84)(H,62,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,79)(H,70,81)(H,71,82)(H4,57,58,60);1H/t36-,37-,38-,39-,40-,41-,42-,43-;/m0./s1 > CXLJLMYFZCNNQA-HBBGHHHDSA-N > C55H76ClN17O13 > 1218.77 > 1217.5497033 > 27 > 162 > 122.85044164218039 > 0 > 18 > 0 > 0 > (2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-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-2-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-4-methylpentanimidic acid hydrochloride > 1.11 > 0.15018956075633066 > -4.38 > 1 > 6 > 1 > 3.2292821867387063 > 2.7850526821695136 > 11.895239502385385 > 504.5300000000003 > 328.4178999999998 > 31 > 0 > 4.98e-02 g/l > (2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-[(C-hydroxycarbonimidoylmethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-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-2-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-4-methylpentanimidic acid hydrochloride > 0 > DBSALT000982 > Gonadorelin hydrochloride > DB00644 > Gonadorelin > 51952-41-1 > 3PFC574ITA $$$$