5289531 -OEChem-10051720303D 91 93 0 1 0 0 0 0 0999 V2000 -2.4828 2.6093 -0.0245 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 2.9854 -1.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 3.4448 0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 1.4122 2.8761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -4.3235 -1.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -0.2995 1.3109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -2.4283 -0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 2.3289 1.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 -6.5395 0.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9287 1.4434 -0.3796 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7457 1.4612 1.6356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 1.9607 0.6582 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1801 0.9951 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 -1.0286 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 -1.0849 1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 0.3436 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 0.3733 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 -1.6431 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -1.6995 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 1.0067 1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 0.9789 2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 1.0391 -2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 3.1823 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2828 -1.5514 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -0.9297 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7359 -0.8999 -1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8734 -2.9123 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -3.7338 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 2.9218 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 1.2085 2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 0.1792 3.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 0.2589 -3.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 1.2877 -3.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3775 -2.9422 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1330 -3.9730 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -4.4447 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 2.4385 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 3.1637 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -5.8414 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 2.1971 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 2.9223 -2.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 2.4390 -1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 1.6937 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 1.4872 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 -1.8244 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 -0.4031 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 -0.4560 2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 -1.8695 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 -2.2572 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 -0.8542 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -2.3338 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 -0.9121 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 2.7842 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 1.9682 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 2.0147 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 4.0212 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 3.5474 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 -1.4406 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 -1.3928 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 -3.2244 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1503 1.7463 3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7546 1.8070 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 0.2674 2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 0.0009 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 0.7260 4.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 -0.7953 3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 0.7511 -4.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 0.2063 -2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 -0.7635 -3.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 0.3538 -4.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 1.8018 -4.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 1.9120 -3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5693 -2.7198 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7979 -3.9308 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9230 -2.2072 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2363 -3.7924 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 -3.9782 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 -4.9724 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 -3.8782 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2985 -4.5019 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 2.2577 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 3.5367 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -5.8012 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 -6.4157 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 3.1095 -3.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4442 2.2682 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 -7.4925 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 -6.6194 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7521 1.0906 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0249 1.5931 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 1.1122 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 4 20 2 0 0 0 0 5 28 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 53 1 0 0 0 0 9 39 1 0 0 0 0 9 87 1 0 0 0 0 9 88 1 0 0 0 0 10 43 1 0 0 0 0 10 89 1 0 0 0 0 10 90 1 0 0 0 0 11 43 2 0 0 0 0 11 91 1 0 0 0 0 12 20 1 0 0 0 0 12 23 1 0 0 0 0 12 44 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 26 2 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 54 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 29 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 27 60 1 0 0 0 0 28 36 1 0 0 0 0 29 37 2 0 0 0 0 29 38 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 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 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 39 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 40 1 0 0 0 0 37 81 1 0 0 0 0 38 41 2 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 41 85 1 0 0 0 0 42 86 1 0 0 0 0 M END > DB04172 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WATXEHGLYJKXOF-NDEPHWFRSA-N/SDF?record_type=3d > [H][C@@](CC1=CC(=CC=C1)C(N)=N)(NS(=O)(=O)C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C)C(=O)N1CCN(CC1)C(=O)CCN > InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1 > WATXEHGLYJKXOF-NDEPHWFRSA-N > C32H48N6O4S > 612.826 > 612.345774744 > 7 > 91 > 1.9919487798490287 > 68.11869728695405 > 0 > 4 > 0 > 0 > 3-[(2S)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[2,4,6-tris(propan-2-yl)benzenesulfonamido]propyl]benzene-1-carboximidamide > 2.15 > 2.7717281325716563 > -4.85 > 1 > 2 > 3 > 2 > 15.529635636016831 > 10.563455561731342 > 11.5148370462669 > 162.67999999999998 > 182.55100000000002 > 11 > 0 > 8.71e-03 g/l > tetrahydrofolic acid > 0 $$$$