466959 -OEChem-10051719553D 81 83 0 1 0 0 0 0 0999 V2000 4.4988 0.5276 -1.6712 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 3.0730 -1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 1.2600 -1.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 0.3342 -3.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 -1.0383 -1.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7481 0.7125 -0.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5395 -1.8669 1.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -1.7469 1.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 1.2136 -0.6889 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.9000 0.4364 -0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -1.8996 -0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -3.6852 0.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 1.5863 -0.8760 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9232 1.9672 -0.6273 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8565 0.8093 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 1.3557 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 2.7806 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 2.7115 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 2.9613 2.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 2.3830 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -0.7462 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -1.6482 0.4486 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7139 -1.0780 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 1.8701 3.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 3.0071 3.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 2.4683 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5749 1.8454 -1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -2.9410 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9581 -2.1332 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 -1.2419 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9324 1.9565 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8647 1.3222 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5241 1.3273 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 -1.9386 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7738 -2.1064 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0462 -1.5703 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 -3.3977 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8019 -2.5065 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 -2.7033 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0107 -0.0769 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -3.5843 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 1.3099 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0353 2.3003 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 0.5633 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -0.0909 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 1.2369 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 0.5476 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 3.2534 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 3.5518 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 3.5078 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 2.8261 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0194 3.9301 2.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 0.5621 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 3.2828 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -1.1326 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 2.1371 4.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 1.7559 2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 0.8986 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 2.0391 3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 3.2884 4.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 3.7495 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 2.9021 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 1.7835 -2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 -3.5922 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 -3.4899 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 -2.0370 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -2.0060 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 -0.4184 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 2.0419 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3302 0.8672 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 -1.6288 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8929 -3.1805 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2592 -2.1381 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8781 -1.7495 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 -4.2372 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5203 -2.6522 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3094 0.0883 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9977 0.2226 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 -4.5689 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 -3.6587 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 -4.4715 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 54 1 0 0 0 0 5 21 2 0 0 0 0 6 33 1 0 0 0 0 6 40 1 0 0 0 0 7 34 2 0 0 0 0 8 39 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 10 53 1 0 0 0 0 11 22 1 0 0 0 0 11 34 1 0 0 0 0 11 66 1 0 0 0 0 12 39 1 0 0 0 0 12 80 1 0 0 0 0 12 81 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 52 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 22 28 1 0 0 0 0 22 55 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 31 1 0 0 0 0 26 62 1 0 0 0 0 27 32 2 0 0 0 0 27 63 1 0 0 0 0 28 39 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 37 1 0 0 0 0 29 67 1 0 0 0 0 30 38 2 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 40 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 41 2 0 0 0 0 37 75 1 0 0 0 0 38 41 1 0 0 0 0 38 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 M END > DB02411 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HOUHLOFMBSYNBO-KKUQBAQOSA-N/SDF?record_type=3d > CC(C)CCN(C[C@@H](O)[C@@H]1CC2=CC=C(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1 > InChI=1S/C29H40N4O7S/c1-20(2)14-15-33(41(38,39)23-7-4-3-5-8-23)19-26(34)24-17-21-10-12-22(13-11-21)40-16-6-9-28(36)31-25(18-27(30)35)29(37)32-24/h3-5,7-8,10-13,20,24-26,34H,6,9,14-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)/t24-,25-,26+/m0/s1 > HOUHLOFMBSYNBO-KKUQBAQOSA-N > C29H40N4O7S > 588.715 > 588.261770344 > 7 > 81 > -0.0001893731102265474 > 61.16574620782885 > 1 > 4 > 0 > 0 > 2-[(8S,11S)-11-[(1R)-1-hydroxy-2-[N-(3-methylbutyl)benzenesulfonamido]ethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide > 1.80 > 1.1860342499999996 > -3.86 > 1 > 0 > 3 > 0 > 12.244486278167395 > 10.736596763363497 > -1.7201953680060984 > 168.13 > 153.3388999999999 > 9 > 0 > 8.14e-02 g/l > tetrahydrofolic acid > 0 $$$$