90753074 -OEChem-10051722473D 57 59 0 1 0 0 0 0 0999 V2000 2.4642 -3.4355 -2.1441 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3333 -1.6521 1.9114 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -3.1566 2.0122 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 3.6269 -0.9811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.1003 -0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 1.7357 -2.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2374 -1.0447 1.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3571 -4.7522 -0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 3.3384 -0.3737 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 3.2131 1.2872 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1781 -3.7595 1.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2557 -3.3539 -0.7882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 4.0237 0.4342 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2967 5.3260 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 4.5401 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 3.6110 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 2.0048 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 1.7100 -1.3592 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8404 0.3739 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 2.7725 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8499 1.2903 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7828 0.2835 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 -0.7762 -1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 -0.9569 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -2.0166 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5425 0.7943 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 0.4095 1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9096 -2.1068 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 -0.5826 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 -0.9674 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 -1.4635 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 -2.8992 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -2.0877 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -5.1426 -2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 3.9492 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 6.1074 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 5.7656 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 4.6444 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 4.6783 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0309 2.4763 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 3.2147 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 3.3261 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 3.0410 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 2.6486 -2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 1.1760 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 -0.7200 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0066 1.4685 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 0.7823 2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 -3.0882 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 -0.9435 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 -1.6272 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4649 -2.3808 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 -3.4207 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 -4.7626 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5498 -4.8340 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3380 -4.7060 -2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 -6.2319 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 24 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 41 1 0 0 0 0 11 32 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 32 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 27 30 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 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 31 32 1 0 0 0 0 33 52 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > DB12507 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XSNMGLZVFNDDPW-ZWKOTPCHSA-N/SDF?record_type=3d > CO\N=C(/N)C1=CC=C(CNC(=O)[C@@H]2CCN2C(=O)[C@H](O)C2=CC(OC(F)F)=CC(Cl)=C2)C=C1 > InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)/t17-,18+/m0/s1 > XSNMGLZVFNDDPW-ZWKOTPCHSA-N > C22H23ClF2N4O5 > 496.9 > 496.1325039 > 7 > 57 > 48.09485482045261 > 1 > 3 > 0 > 0 > (2S)-1-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-({4-[(Z)-N'-methoxycarbamimidoyl]phenyl}methyl)azetidine-2-carboxamide > 2.00 > 1.924205247333334 > -4.13 > 1 > 3 > 0 > 13.789995910901755 > 12.272861123422295 > 6.487943527295689 > 126.48 > 119.1586 > 9 > 1 > 3.69e-02 g/l > (2S)-1-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-({4-[(Z)-N'-methoxycarbamimidoyl]phenyl}methyl)azetidine-2-carboxamide > 0 $$$$