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4.4136 -3.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4136 -2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -4.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -4.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -5.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 0.6108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1427 0.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 0.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 1.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 0.1970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8670 0.6108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 -3.0934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -0.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -1.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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-0.5714 3.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 1.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 3.0935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1378 2.6797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 3.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 5.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 5.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 5.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 4.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 4.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 3.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 1.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 1.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4284 1.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 1.8521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 -1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 -0.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 -1.0442 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 0.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9948 1.8521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7042 1.4383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9948 2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4136 4.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1426 3.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4136 5.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8519 4.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1426 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7042 3.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7042 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4332 2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8519 5.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1426 5.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7042 0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9948 0.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4332 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 6 0 0 0 4 7 1 0 0 0 0 9 7 1 6 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 16 14 1 6 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 27 26 1 1 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 34 35 2 0 0 0 0 36 34 1 1 0 0 0 36 37 1 0 0 0 0 36 40 1 0 0 0 0 37 46 1 0 0 0 0 38 39 1 0 0 0 0 38 43 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 42 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 47 46 1 1 0 0 0 46 48 2 0 0 0 0 47 49 1 0 0 0 0 47 51 1 0 0 0 0 49 50 1 0 0 0 0 50 53 2 0 0 0 0 50 54 1 0 0 0 0 51 58 1 0 0 0 0 52 56 1 0 0 0 0 52 57 1 0 0 0 0 52 55 2 0 0 0 0 53 55 1 0 0 0 0 54 56 2 0 0 0 0 59 58 1 1 0 0 0 58 60 2 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 61 64 1 0 0 0 0 62 63 1 0 0 0 0 64 65 2 0 0 0 0 66 64 1 6 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 67 75 1 0 0 0 0 68 73 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 70 73 1 0 0 0 0 71 72 2 0 0 0 0 72 74 1 0 0 0 0 73 74 2 0 0 0 0 76 75 1 1 0 0 0 75 77 2 0 0 0 0 76 78 1 0 0 0 0 76 79 1 0 0 0 0 78 80 1 0 0 0 0 79 87 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 81 84 1 0 0 0 0 82 83 2 0 0 0 0 83 85 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 87 88 2 0 0 0 0 89 87 1 6 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 90102 1 0 0 0 0 91 98 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 92 97 1 0 0 0 0 93 95 1 0 0 0 0 93 96 1 0 0 0 0 94101 2 0 0 0 0 95100 2 0 0 0 0 96 99 2 0 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 100101 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 M END > DB05624 > drugbank > CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O > InChI=1S/C74H100ClN15O14/c1-43(2)35-57(66(96)84-56(19-10-11-32-79-44(3)4)73(103)90-34-14-20-63(90)72(102)81-45(5)64(76)94)85-65(95)55(18-9-12-33-80-74(77)104)83-68(98)59(38-48-24-29-54(93)30-25-48)88-71(101)62(42-91)89-70(100)61(40-50-15-13-31-78-41-50)87-69(99)60(37-47-22-27-53(75)28-23-47)86-67(97)58(82-46(6)92)39-49-21-26-51-16-7-8-17-52(51)36-49/h7-8,13,15-17,21-31,36,41,43-45,55-63,79,91,93H,9-12,14,18-20,32-35,37-40,42H2,1-6H3,(H2,76,94)(H,81,102)(H,82,92)(H,83,98)(H,84,96)(H,85,95)(H,86,97)(H,87,99)(H,88,101)(H,89,100)(H3,77,80,104)/t45-,55-,56+,57+,58-,59+,60-,61-,62+,63+/m1/s1 > NOENHWMKHNSHGX-IAOPALDYSA-N > C74H100ClN15O14 > 1459.16 > 1457.7262707 > 16 > 204 > 154.2993772625275 > 0 > 15 > 0 > 0 > (2R)-6-(carbamoylamino)-N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]carbamoyl}-3-methylbutyl]-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]hexanamide > 2.70 > 0.11581048559143793 > -5.57 > 1 > 6 > 1 > 11.50898753227834 > 9.472124728544719 > 10.663203343624778 > 445.79999999999984 > 386.58820000000026 > 41 > 0 > 3.93e-03 g/l > (2R)-6-(carbamoylamino)-N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-6-(isopropylamino)-1-oxohexan-2-yl]carbamoyl}-3-methylbutyl]-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]hexanamide > 0 > DB05624 > investigational > Teverelix > Antarelix; Teverelix $$$$