Mrv1652312081619472D 99102 0 0 1 0 999 V2000 1.1550 -0.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7968 0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6222 -0.2881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2332 -0.8425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0586 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6696 -2.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2731 -1.9008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0985 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3129 -2.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7019 -2.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1383 -3.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3527 -4.0174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1782 -4.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 -5.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7270 -4.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 -5.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 -5.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1347 -5.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5445 -6.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1293 -7.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 -7.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 -6.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -3.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9562 -3.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -2.6567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3053 -2.1023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5197 -2.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 -2.0520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 -1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8689 -0.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0435 0.0646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8290 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0036 1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 1.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7892 1.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 0.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 1.4253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 1.9796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1706 2.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5596 3.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 3.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 3.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3376 4.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 4.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7342 4.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 2.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 0.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0188 -0.5905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1934 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5824 0.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9789 0.4678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5899 -0.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4154 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0264 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8518 -2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0662 -2.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4552 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6298 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8916 -3.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1061 -3.5638 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8541 -2.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3580 -4.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3205 -3.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1535 1.2741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9391 1.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5501 0.9717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1137 2.3324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5027 2.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7171 2.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5425 1.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1061 3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8992 2.5844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0738 3.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4628 3.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8594 3.6427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4704 3.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2958 2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9068 1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6924 1.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7323 0.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0340 4.4490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8195 4.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4305 4.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9941 5.5073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4444 6.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8596 6.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6659 6.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2811 7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7491 5.8400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8366 -0.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 16 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 30 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 38 37 1 6 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 38 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 46 45 1 6 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 48 53 1 0 0 0 0 46 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 8 57 1 6 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 62 67 1 0 0 0 0 65 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 2 0 0 0 0 69 72 1 0 0 0 0 60 73 1 1 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 76 81 1 6 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 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 2 0 0 0 0 87 89 1 0 0 0 0 84 90 1 1 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 93 91 1 6 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 96 98 1 0 0 0 0 93 98 1 0 0 0 0 7 99 1 6 0 0 0 M END > DBSALT001364 > drugbank > CCNCC.CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O > InChI=1S/C58H73N13O21S2.C4H11N/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30;1-3-5-4-2/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91);5H,3-4H2,1-2H3/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+;/m1./s1 > FHDKSYKZXIFRKJ-CBCFNHQSSA-N > C62H84N14O21S2 > 1425.55 > 1424.537688129 > 20 > 183 > 131.6556157054829 > 0 > 17 > 0 > 0 > (3S)-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]-3-carboxypropanamido]-3-[4-(sulfooxy)phenyl]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]propanoic acid; diethylamine > -0.19 > -5.227808808666666 > -5.07 > 1 > 5 > -3 > 3.6080661171102597 > -2.0350950403670627 > 551.3999999999999 > 325.7435000000001 > 40 > 0 > 1.16e-02 g/l > ceruletide; diethylamine > 0 > DBSALT001364 > Ceruletide diethylamine > DB00403 > Ceruletide > 71247-25-1 > 4E1MIA8QQL $$$$