447450 -OEChem-11221909403D 58 59 0 0 0 0 0 0 0999 V2000 5.2986 1.1001 0.7370 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 3.0247 0.0194 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 -2.3024 -1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -2.3681 0.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0964 0.7970 1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 -0.1416 2.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 1.7747 0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -1.4567 0.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 -1.8333 0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 -0.1484 -1.9222 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6517 1.5708 -0.9515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 3.9432 0.5665 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 -2.7240 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -2.5203 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -3.2448 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -1.5764 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 -3.6381 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -1.9763 1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -2.2643 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 -1.4736 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5593 -1.3610 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 -0.3188 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5552 0.1394 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1979 0.5257 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 0.8968 -2.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 0.3509 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0916 1.7411 -2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 3.3199 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 3.6725 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 2.9666 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 3.5250 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -3.5477 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 -2.9437 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 -4.1148 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 -2.4828 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -1.2565 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 -0.7006 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -4.5180 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -3.9448 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -1.1132 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 -2.7480 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 -0.6944 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 -1.8893 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3804 -1.6367 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -1.8934 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 0.3849 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5119 0.4277 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 1.0348 -3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 2.5812 -2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 4.1577 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 2.4581 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8296 2.8608 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 4.5749 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4998 0.6747 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 4.9005 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 3.8225 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 2.7627 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 4.3917 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 28 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 26 1 0 0 0 0 5 54 1 0 0 0 0 6 26 2 0 0 0 0 7 30 2 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 42 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 22 2 0 0 0 0 10 25 1 0 0 0 0 11 24 2 0 0 0 0 11 27 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 55 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > DB02620 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OMSKFAYIWROESZ-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)C1=NC=CN=C1C(O)=O > InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29) > OMSKFAYIWROESZ-UHFFFAOYSA-N > C19H27N5O5S2 > 469.58 > 469.145361337 > 7 > 58 > 48.705494376029264 > 1 > 4 > 0 > 0 > 3-{[4-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}pyrazine-2-carboxylic acid > 0.88 > -0.8282085059999996 > -4.02 > 0 > 2 > -1 > 13.910626274407289 > 3.601909272674452 > 0.1423606449312306 > 150.38 > 118.94149999999996 > 11 > 1 > 4.50e-02 g/l > 3-{[4-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}pyrazine-2-carboxylic acid > 0 $$$$