59552698 -OEChem-05201911133D 71 74 0 1 0 0 0 0 0999 V2000 -5.6847 0.4224 -1.0659 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5249 0.1626 -0.2787 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 4.5760 0.1609 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 -1.0920 -1.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -1.7677 -0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 2.3479 1.6302 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 3.7666 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 3.3371 1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5935 1.4861 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0047 -0.0264 -1.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 -2.3796 0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 0.3638 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 -2.8619 -1.1695 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -3.0681 -1.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4829 -1.4418 0.5277 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3296 -0.9499 0.7401 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 -2.0286 0.4133 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6658 -3.2507 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -0.8914 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0884 -2.8797 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1613 -4.3873 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2768 1.5773 -0.6638 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1643 2.0653 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 -2.2639 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 -2.7069 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 2.4043 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 2.6717 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 -2.8162 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 3.6986 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 1.4235 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 4.0122 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 1.7371 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 3.0315 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -1.7109 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -0.7110 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 -0.6755 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 -2.6469 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 -1.6058 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 -2.6057 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8858 -0.4113 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 2.6053 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 3.4900 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 -1.6636 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7185 -3.6333 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 -5.2281 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 -4.7723 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7418 -3.7588 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5349 -2.1324 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 -4.0501 2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 -2.4743 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1830 1.3695 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 0.4406 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 2.9484 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 1.3006 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 -1.8928 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 -2.7446 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 -3.7937 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 4.4772 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 0.4124 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 5.0228 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.9384 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 3.0834 2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 0.0188 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 -3.4492 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 -3.3424 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 1.7106 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 2.3229 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 2.9691 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0618 3.8593 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3759 -1.9259 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2092 -0.6342 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 1 40 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 16 1 0 0 0 0 2 40 1 0 0 0 0 3 42 1 0 0 0 0 4 19 2 0 0 0 0 5 28 1 0 0 0 0 5 34 1 0 0 0 0 6 27 1 0 0 0 0 6 62 1 0 0 0 0 7 27 2 0 0 0 0 8 33 1 0 0 0 0 8 41 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 14 25 1 0 0 0 0 15 38 1 0 0 0 0 15 40 2 0 0 0 0 16 70 1 0 0 0 0 16 71 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 50 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 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 33 1 0 0 0 0 32 61 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 39 65 1 0 0 0 0 41 42 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 M END > DB15319 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QGYZPMXIVNIGKA-GMAHTHKFSA-N/SDF?record_type=3d > CC(C)[C@H](N1C=C(COC2=CC3=C(C=C2)N=C(S3)S(N)(=O)=O)N=N1)C(=O)N[C@@H](CC1=CC=C(OCCF)C=C1)C(O)=O > InChI=1S/C26H29FN6O7S2/c1-15(2)23(24(34)29-21(25(35)36)11-16-3-5-18(6-4-16)39-10-9-27)33-13-17(31-32-33)14-40-19-7-8-20-22(12-19)41-26(30-20)42(28,37)38/h3-8,12-13,15,21,23H,9-11,14H2,1-2H3,(H,29,34)(H,35,36)(H2,28,37,38)/t21-,23-/m0/s1 > QGYZPMXIVNIGKA-GMAHTHKFSA-N > C26H29FN6O7S2 > 620.67 > 620.152317809 > 10 > 71 > 60.97546284414432 > 0 > 3 > 0 > 0 > (2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2S)-3-methyl-2-(4-{[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)butanamido]propanoic acid > 2.54 > 3.1963791369999996 > -4.56 > 1 > 4 > -1 > 7.5102268726931305 > 3.4194059880774863 > -0.0825444746584997 > 188.61999999999998 > 159.12779999999998 > 14 > 0 > 1.70e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$