Mrv1652310211602112D 82 88 0 0 1 0 999 V2000 7.1522 -11.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4071 -10.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8551 -10.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6002 -10.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6864 -11.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -11.1680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2412 -10.5549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4961 -9.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -9.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -9.1572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1990 -8.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -7.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -6.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 -6.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 -6.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -5.5772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 -4.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -3.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0106 -2.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 -2.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 -2.6102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 -3.2233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1766 -3.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4315 -2.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7286 -3.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4737 -4.4495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0257 -5.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5778 -4.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7708 -5.8472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3228 -6.4603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0679 -7.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -7.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6199 -7.8580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3650 -8.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9170 -9.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7240 -9.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6621 -10.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1720 -8.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4269 -7.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2339 -7.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4888 -6.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2958 -6.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1298 -6.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3847 -5.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8998 -4.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3847 -4.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1694 -4.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1694 -5.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8838 -5.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5983 -5.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5983 -4.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8838 -4.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2807 -4.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5356 -3.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0507 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5356 -2.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 -2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 -3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0347 -3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7492 -3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7492 -2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0347 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 -2.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 -1.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2656 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7135 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 -0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 -0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3275 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 -9.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 -8.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 -8.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 -7.9310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 -10.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -11.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 -12.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 -12.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -13.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 -12.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 -11.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2141 -10.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 3 38 1 0 0 0 0 35 39 1 6 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 31 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 45 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 48 53 2 0 0 0 0 27 54 1 6 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 55 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 58 63 2 0 0 0 0 23 64 1 6 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 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 65 70 1 0 0 0 0 10 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 7 75 1 1 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 76 81 1 0 0 0 0 2 82 1 6 0 0 0 M END > DB12777 > drugbank > C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CCCNC(=O)CCCN(CC(N)=O)C(=O)[C@H](CC2=CC=CC=C2)NC1=O > InChI=1S/C60H74N12O10/c1-37(73)54-59(81)70-50(31-39-18-6-3-7-19-39)60(82)72(36-51(62)74)29-15-26-52(75)63-28-14-25-53(76)66-47(30-38-16-4-2-5-17-38)56(78)68-49(33-41-35-65-45-23-11-9-21-43(41)45)58(80)69-48(32-40-34-64-44-22-10-8-20-42(40)44)57(79)67-46(55(77)71-54)24-12-13-27-61/h2-11,16-23,34-35,37,46-50,54,64-65,73H,12-15,24-33,36,61H2,1H3,(H2,62,74)(H,63,75)(H,66,76)(H,67,79)(H,68,78)(H,69,80)(H,70,81)(H,71,77)/t37-,46+,47+,48-,49+,50+,54+/m1/s1 > ABFNTRQPWNXUHA-VEVJRHMJSA-N > C60H74N12O10 > 1123.326 > 1122.565086631 > 11 > 156 > 118.94838389949197 > 0 > 12 > 0 > 0 > 2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis[(1H-indol-3-yl)methyl]-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octaazacyclooctacosan-1-yl]acetamide > 2.15 > 0.4178855025154651 > -5.35 > 1 > 7 > 1 > 12.033263951779992 > 11.60750194787796 > 10.184386316999854 > 344.93 > 305.02739999999994 > 15 > 0 > 5.01e-03 g/l > 2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octaazacyclooctacosan-1-yl]acetamide > 0 > DB12777 > investigational > Veldoreotide > Veldoreotide acetate $$$$