443289 -OEChem-10051722393D 86 89 0 1 0 0 0 0 0999 V2000 -3.0469 -0.6310 -1.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 1.5691 1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 -1.8403 1.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 1.8119 2.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 -0.6387 -1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 6.0484 2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 5.4681 0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 1.9800 -0.7632 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 -1.2869 0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 2.6401 -0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 -2.6981 -0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 -0.1789 0.4072 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7165 1.5133 -1.6687 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 0.9485 -0.7517 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3517 1.3131 -1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4282 2.0282 -2.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 2.7606 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 -0.3972 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 2.2364 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 -2.5986 0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5530 3.3275 0.2134 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1300 -3.5646 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 -2.3791 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9597 -2.3504 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 4.2181 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 1.2348 0.1379 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4104 -3.3726 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -4.7949 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 1.9331 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 1.7168 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -0.9852 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5261 -3.7916 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3927 -4.8968 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 1.3776 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 5.2874 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 -4.8286 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 -5.3844 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 0.1952 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 2.1729 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 0.3027 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 -0.9642 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8568 -0.6951 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8274 -1.9706 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8007 -1.8360 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 0.9662 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1238 2.0129 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 0.4497 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 1.2975 -3.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 2.7056 -3.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 3.7641 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 2.8357 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -2.9771 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 3.9687 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 -0.9877 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2606 -3.1467 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 -2.3414 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 3.6460 2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 4.7145 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 1.3947 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 2.6571 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 -3.0198 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 -3.4090 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 -3.0284 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 -5.4106 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 2.8089 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 1.3155 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4708 -4.2001 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0920 -4.4993 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -2.8620 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -5.3104 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 -5.6347 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -4.7853 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -0.5452 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -4.3325 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -4.3505 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -5.8658 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -5.1827 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 -6.4749 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -5.0495 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 3.1446 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 1.8635 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 -1.0865 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6148 -0.5913 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 6.7562 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8036 -2.8670 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5282 -2.6301 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 24 2 0 0 0 0 4 29 2 0 0 0 0 5 31 2 0 0 0 0 6 35 1 0 0 0 0 6 84 1 0 0 0 0 7 35 2 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 54 1 0 0 0 0 10 21 1 0 0 0 0 10 29 1 0 0 0 0 10 60 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 63 1 0 0 0 0 12 26 1 0 0 0 0 12 31 1 0 0 0 0 12 73 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 81 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 21 25 1 0 0 0 0 21 53 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 31 1 0 0 0 0 23 56 1 0 0 0 0 25 35 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 36 1 0 0 0 0 28 37 1 0 0 0 0 28 64 1 0 0 0 0 30 34 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 38 40 1 0 0 0 0 38 41 2 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 41 82 1 0 0 0 0 42 44 1 0 0 0 0 42 83 1 0 0 0 0 43 44 2 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 M END > DB12054 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VYCMAAOURFJIHD-PJNXIOHISA-N/SDF?record_type=3d > CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC1=O)C(C)C > InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1 > VYCMAAOURFJIHD-PJNXIOHISA-N > C31H42N6O7 > 610.712 > 610.311497716 > 7 > 86 > 62.80263519673849 > 0 > 6 > 0 > 0 > 2-[(3R,6S,9R,12R,17aS)-9-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-3-(propan-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid > 1.09 > 0.8449524193333318 > -3.67 > 1 > 4 > -1 > 10.680539626700728 > 4.044944683369428 > 189.79999999999998 > 158.58619999999993 > 7 > 0 > 1.30e-01 g/l > [(3R,6S,9R,12R,17aS)-9-(1H-indol-3-ylmethyl)-3-isopropyl-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-dodecahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid > 0 $$$$