Mrv1909 01092100002D 93 97 0 0 0 0 999 V2000 -3.0868 1.5164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4295 1.0493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7341 2.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4291 0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -0.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0839 0.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4317 1.1567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7942 -0.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7923 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4328 1.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7291 1.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3279 2.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8110 1.2587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1169 0.8336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4215 2.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4251 1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1534 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3825 -1.1788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5892 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 -0.7641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6049 -0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3921 -0.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2438 0.8843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 1.4829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9226 0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 1.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6177 2.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 3.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 3.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 5.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5353 4.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 3.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2304 1.9616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4648 0.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 2.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4892 3.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4892 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 3.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 4.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 4.3752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 1.8005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 1.2229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2320 2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 1.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 0.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 1.6733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 2.1352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3207 0.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 3.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 4.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 2.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5393 -1.2815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2650 -1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2653 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9848 -1.3073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 1.8794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1557 1.1387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1352 2.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8238 -0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8242 -0.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5843 1.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 -1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7457 1.3403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1508 0.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7985 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3951 1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0954 2.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9664 2.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5900 0.3086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8004 -0.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5843 -0.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -4.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -4.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 -3.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -5.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 4 3 2 0 0 0 0 5 6 1 0 0 0 0 46 47 1 0 0 0 0 17 24 1 0 0 0 0 47 48 2 0 0 0 0 48 43 1 0 0 0 0 47 49 1 0 0 0 0 27 1 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 50 51 1 0 0 0 0 51 53 1 0 0 0 0 53 52 2 0 0 0 0 51 54 1 1 0 0 0 27 26 2 0 0 0 0 25 28 1 1 0 0 0 4 38 1 0 0 0 0 54 55 1 0 0 0 0 41 50 1 0 0 0 0 28 30 1 0 0 0 0 12 13 1 0 0 0 0 56 57 1 0 0 0 0 57 59 1 0 0 0 0 59 58 2 0 0 0 0 57 60 1 1 0 0 0 29 30 2 0 0 0 0 30 32 1 0 0 0 0 31 29 1 0 0 0 0 60 61 1 0 0 0 0 13 11 1 0 0 0 0 61 62 1 0 0 0 0 12 7 1 0 0 0 0 61 63 1 0 0 0 0 33 31 1 0 0 0 0 53 56 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 32 33 2 0 0 0 0 65 67 2 0 0 0 0 59 68 1 0 0 0 0 33 34 1 0 0 0 0 68 69 1 0 0 0 0 69 71 1 0 0 0 0 71 70 2 0 0 0 0 69 72 1 6 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 72 73 1 0 0 0 0 14 15 1 0 0 0 0 73 74 1 0 0 0 0 74 64 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 15 17 1 0 0 0 0 17 16 2 0 0 0 0 15 18 1 6 0 0 0 12 75 2 0 0 0 0 55 76 1 0 0 0 0 76 77 1 0 0 0 0 10 14 1 0 0 0 0 76 78 1 0 0 0 0 18 23 1 0 0 0 0 76 79 1 0 0 0 0 7 8 1 0 0 0 0 19 20 1 0 0 0 0 38 39 1 0 0 0 0 39 41 1 0 0 0 0 41 40 2 0 0 0 0 39 42 1 1 0 0 0 80 81 1 0 0 0 0 81 83 1 0 0 0 0 83 82 2 0 0 0 0 81 84 1 1 0 0 0 85 86 1 0 0 0 0 86 84 1 0 0 0 0 85 80 1 0 0 0 0 71 80 1 0 0 0 0 8 10 1 0 0 0 0 83 87 1 0 0 0 0 20 21 2 0 0 0 0 87 88 1 0 0 0 0 42 44 1 0 0 0 0 88 89 1 0 0 0 0 10 9 2 0 0 0 0 21 22 1 0 0 0 0 43 44 2 0 0 0 0 8 11 1 1 0 0 0 44 45 1 0 0 0 0 22 23 2 0 0 0 0 45 46 2 0 0 0 0 23 19 1 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 91 93 1 0 0 0 0 M STY 1 1 SUP M SAL 1 6 1 2 3 4 5 6 M SBL 1 2 11 20 M SMT 1 S M SAP 1 2 1 27 1 4 38 2 M SDS EXP 1 1 M END > DBSALT001170 > drugbank > CC(O)=O.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.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/t40-,41-,42-,43-,44-,45-,46-,47+,48-;/m0./s1 > PYMDEDHDQYLBRT-DRIHCAFSSA-N > C62H90N16O15 > 1299.499 > 1298.677156262 > 17 > 183 > 1.3524418452612466 > 129.76143063718837 > 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; acetic acid > -3.344312275158009 > 1 > 2 > 6 > 1 > 10.971234721559684 > 9.488896523619372 > 11.85488641602594 > 438.26999999999987 > 334.2343 > 33 > 0 > N-demethyldiltiazem > 0 > DBSALT001170 > Buserelin acetate > DB06719 > Buserelin > 68630-75-1 > 13U86G7YSP $$$$