135338378 -OEChem-09132314033D 55 59 0 1 0 0 0 0 0999 V2000 3.8923 2.2871 -0.2020 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5155 2.9196 0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 2.4553 -1.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 1.3706 1.6881 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 2.6368 -1.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -2.6078 -1.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 -3.4378 1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 2.6743 -0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 1.5219 0.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 -1.2415 1.7473 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 2.2573 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 1.8468 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 2.7463 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 1.9822 -1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 2.1000 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2411 1.3397 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 1.2033 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0363 0.6199 -0.5663 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8102 0.5521 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1813 1.5494 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 -0.7782 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 -0.3714 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8091 0.0702 1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6946 -1.7299 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7582 -0.9727 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6902 -1.8736 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -2.1180 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1928 -2.2626 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 -3.1637 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9073 -3.9508 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 -4.2666 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3761 -3.3581 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 3.7867 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 2.1161 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 2.6365 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 1.0088 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 1.3989 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5427 3.0499 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 1.9386 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 0.2798 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 0.5296 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 1.0375 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7124 1.9662 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 -0.0515 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8645 0.7329 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4120 -0.1421 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 -1.7380 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4098 3.2024 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1654 -2.4142 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 -4.0167 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 -4.0682 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -4.6172 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 -4.1090 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 -5.3089 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 -4.3624 0.6107 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 19 1 0 0 0 0 4 17 2 0 0 0 0 5 20 1 0 0 0 0 5 48 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 27 1 0 0 0 0 7 31 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 23 2 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 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 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 28 32 2 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > DB18176 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KZFFYEPYCVDOGE-LJQANCHMSA-N/SDF?record_type=3d > OC[C@@H](C(=O)N1CC2=C(C1)CN(C2)S(=O)(=O)C1=CN=C2OCCOC2=C1)C1=CC=CC=C1 > InChI=1S/C22H23N3O6S/c26-14-19(15-4-2-1-3-5-15)22(27)24-10-16-12-25(13-17(16)11-24)32(28,29)18-8-20-21(23-9-18)31-7-6-30-20/h1-5,8-9,19,26H,6-7,10-14H2/t19-/m1/s1 > KZFFYEPYCVDOGE-LJQANCHMSA-N > C22H23N3O6S > 457.5 > 457.130756647 > 7 > 55 > 1.0052860640086252 > 46.60577517677016 > 1 > 1 > 0 > 1 > (2S)-1-(5-{2H,3H-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl}-1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrol-2-yl)-3-hydroxy-2-phenylpropan-1-one > -0.25180981266666574 > 0 > 0 > 5 > 0 > 15.183145721876544 > 3.6000004870455973 > 109.27000000000001 > 116.39410000000002 > 4 > 1 > (2S)-1-(5-{2H,3H-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl}-1H,3H,4H,6H-pyrrolo[3,4-c]pyrrol-2-yl)-3-hydroxy-2-phenylpropan-1-one > 0 $$$$