Mrv1909 01082123582D 89 94 0 0 0 0 999 V2000 7.9684 -0.5856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1318 -0.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8809 -1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5501 -1.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2194 -1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4286 0.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2651 0.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0939 0.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 3.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 3.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4547 2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 1.2966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -0.2091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 -0.6274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1541 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -0.6274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 -0.2091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0208 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -0.2091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.6274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1124 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -0.6274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -0.2091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2875 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 -0.2091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 -0.6274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4208 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1541 0.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 2.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 2.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 2.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 2.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 0.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 0.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -1.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 -0.2091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7096 -0.6274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4207 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1318 -0.6274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8428 -0.2091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5539 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4207 0.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1318 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4207 -1.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4207 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6677 -2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 -2.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 -1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5539 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1541 -1.8823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -1.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -3.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7253 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5618 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2651 -0.2091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2651 0.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0598 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5618 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0598 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3107 1.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 -2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 -3.3463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 -2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -3.2627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 -2.0496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 6 8 2 0 0 0 0 40 43 1 0 0 0 0 25 44 2 0 0 0 0 27 45 1 1 0 0 0 19 20 1 0 0 0 0 28 46 2 0 0 0 0 30 47 1 1 0 0 0 20 21 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 21 22 1 0 0 0 0 48 50 1 0 0 0 0 31 52 2 0 0 0 0 33 18 1 6 0 0 0 1 2 1 0 0 0 0 34 51 2 0 0 0 0 22 23 1 0 0 0 0 2 3 1 0 0 0 0 19 53 1 0 0 0 0 23 24 1 0 0 0 0 53 54 1 0 0 0 0 3 4 1 0 0 0 0 54 55 1 0 0 0 0 24 25 1 0 0 0 0 55 56 1 0 0 0 0 4 5 1 0 0 0 0 56 57 1 0 0 0 0 25 26 1 0 0 0 0 57 58 1 0 0 0 0 5 1 1 0 0 0 0 19 59 2 0 0 0 0 26 27 1 0 0 0 0 53 60 1 1 0 0 0 9 10 2 0 0 0 0 55 61 2 0 0 0 0 27 28 1 0 0 0 0 56 62 1 6 0 0 0 10 11 1 0 0 0 0 62 63 1 0 0 0 0 28 29 1 0 0 0 0 11 12 2 0 0 0 0 29 30 1 0 0 0 0 12 14 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 63 2 0 0 0 0 30 31 1 0 0 0 0 58 68 2 0 0 0 0 13 9 1 0 0 0 0 21 69 1 6 0 0 0 31 32 1 0 0 0 0 69 70 1 0 0 0 0 60 15 1 0 0 0 0 45 71 1 0 0 0 0 32 33 1 0 0 0 0 71 72 1 0 0 0 0 1 6 1 6 0 0 0 33 34 1 0 0 0 0 34 2 1 0 0 0 0 72 73 1 0 0 0 0 22 35 2 0 0 0 0 6 7 1 0 0 0 0 24 36 1 1 0 0 0 7 74 1 0 0 0 0 74 75 1 0 0 0 0 36 37 1 0 0 0 0 76 58 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 76 80 1 6 0 0 0 17 13 1 0 0 0 0 78 81 2 0 0 0 0 72 82 1 0 0 0 0 72 83 1 0 0 0 0 18 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 2 0 0 0 0 M END > DB06719 > drugbank > CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1 > InChI=1S/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)/t40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1 > CUWODFFVMXJOKD-UVLQAERKSA-N > C60H86N16O13 > 1239.447 > 1238.656026893 > 17 > 175 > 1.3524418452612466 > 131.47919340338498 > 0 > 16 > 0 > 0 > (2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-carbamimidamidopentanoyl]-N-ethylpyrrolidine-2-carboxamide > -3.344312275158009 > 1 > 2 > 6 > 1 > 10.971234721559684 > 9.488896523619372 > 11.85488641602594 > 438.2699999999999 > 334.23429999999996 > 33 > 0 > disodium dexamethasone phosphate(2-) > 0 > DB06719 > approved; investigational > Buserelin > Buserelin; Buserelina; Busereline; Buserelinum; Etilamide; Tiloryth > Suprefact; Suprefact Depot 2 Months; Suprefact Depot 3 Months; Suprefact Inj 1mg/ml; Suprefact Intranasal Solution 1mg/ml; Suprefact Liq 1mg/ml > Cinnafact > Buserelin acetate $$$$