5287870 -OEChem-10051720263D 61 63 0 1 0 0 0 0 0999 V2000 2.2771 -2.3773 1.5103 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 5.1568 -0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 0.8718 1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 -1.1705 -1.7191 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 -6.0155 -0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 2.7680 0.2766 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 0.8157 -0.4265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5191 -2.6200 -0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7245 -0.5430 -0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6696 3.5096 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 3.5711 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 -0.7926 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 4.3054 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 4.3869 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 1.4451 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -1.4619 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 -0.2703 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 -3.6382 -0.2512 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3935 -3.8703 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 1.0357 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -1.0935 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -4.8849 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8081 1.5183 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0717 -0.6109 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5059 0.6949 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 -2.3479 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -0.9899 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 -0.6605 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 -0.0597 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8964 0.5989 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 1.1998 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3622 1.5290 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -0.7359 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 4.1880 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 2.8386 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 2.9832 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3336 4.2464 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 -1.8694 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.3500 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 1.2294 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 3.6472 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 4.9376 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 5.0803 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 3.7382 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -3.3330 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 -2.7899 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 -4.2161 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 -4.6632 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1410 1.6873 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6096 -2.1119 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 -4.7257 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1462 2.5352 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6145 -1.2516 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 -3.0920 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -2.6435 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3872 1.0709 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7364 -1.3758 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -0.3026 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7682 0.8556 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 1.9244 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8174 2.5101 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 22 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 40 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 46 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 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 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > DB03984 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MWTQNXVXPLTHJB-YADHBBJMSA-N/SDF?record_type=3d > [H][C@@](CSCC1=CC=CC=C1)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)N1CCOCC1)C=O > InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1 > MWTQNXVXPLTHJB-YADHBBJMSA-N > C24H29N3O4S > 455.57 > 455.187877121 > 4 > 61 > -2.0763397779983995e-06 > 48.7145235642884 > 1 > 2 > 0 > 1 > (2S)-N-[(2R)-1-(benzylsulfanyl)-3-oxopropan-2-yl]-2-[(morpholine-4-carbonyl)amino]-3-phenylpropanamide > 1.94 > 2.1528888846666656 > -4.97 > 1 > 0 > 3 > 0 > 14.919612309536406 > 12.685053436657123 > -2.0254012198867257 > 87.74000000000001 > 125.51580000000001 > 10 > 1 > 4.94e-03 g/l > tetrahydrofolic acid > 0 $$$$