5326608 -OEChem-10051720013D 66 69 0 1 0 0 0 0 0999 V2000 4.4981 -0.0452 0.9899 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 0.5189 -0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 -2.1160 1.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 -1.1463 1.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 1.0318 1.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6006 3.9546 -0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 -1.6242 -0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -0.6761 0.5866 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.9971 -2.2195 -0.4278 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5715 1.4403 0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7852 1.1971 -0.2627 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8325 3.2999 -0.6106 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -2.5463 -0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6475 -2.3295 -0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3264 -3.7138 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 -3.7863 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 -1.9049 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -0.2494 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 0.3151 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 -2.2025 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 -0.6858 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -2.1347 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 0.0102 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9628 -0.6126 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 1.4403 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4511 0.8285 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 0.6695 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2866 1.2926 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7079 2.0493 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4316 0.5415 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 2.6241 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6931 1.1217 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 3.2043 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8096 2.4530 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -2.8605 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -1.8774 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 -3.4985 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 -4.6459 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 -4.2422 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 -4.4023 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 -1.6444 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 -2.6066 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 0.8454 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 1.0353 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8776 -0.1487 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -2.6139 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 -2.7109 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 -2.3077 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 0.0424 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5645 -0.5555 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7394 -1.2133 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8078 -1.0412 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5899 2.0575 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5420 1.8654 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4054 0.8423 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7419 1.4103 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 1.4469 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 -0.1077 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3546 -0.4967 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 3.2211 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6894 0.2171 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7043 1.5185 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5845 0.5369 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 4.2410 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7918 2.9049 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8338 4.8525 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 27 1 0 0 0 0 2 18 2 0 0 0 0 3 20 2 0 0 0 0 6 12 1 0 0 0 0 6 66 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 9 48 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 29 1 0 0 0 0 11 29 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 29 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > DB02723 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DHTSUHWLPAEEQB-OALUTQOASA-N/SDF?record_type=3d > O\N=C(/N)N1CCC(CC1)CNC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)CC1=CC=CC=C1 > InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1 > DHTSUHWLPAEEQB-OALUTQOASA-N > C22H32N6O5S > 492.592 > 492.215488854 > 8 > 66 > 0.6588416236891982 > 50.40123175030897 > 1 > 3 > 0 > 0 > (6S,8aS)-N-({1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl}methyl)-4-oxo-2-phenylmethanesulfonyl-octahydropyrrolo[1,2-a]pyrazine-6-carboxamide > -0.02 > -1.0953274499999996 > -2.67 > 0 > 1 > 4 > 1 > 15.022924423182793 > 13.146958591992194 > 7.28579517491615 > 148.63999999999996 > 125.6467 > 5 > 1 > 1.06e+00 g/l > tetrahydrofolic acid > 0 $$$$