5289343 -OEChem-10051719443D 62 63 0 1 0 0 0 0 0999 V2000 4.7172 3.9734 -0.8431 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8992 2.6439 2.2395 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 0.9667 0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -1.3369 -1.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5340 -0.8463 0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 -0.2801 2.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5643 -0.2654 -1.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -1.3460 0.7227 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 -0.5868 0.1419 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 0.9228 1.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -0.2671 -1.2856 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -1.4660 1.0684 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0892 -2.9263 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 -3.6504 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 -2.6592 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -0.1234 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 -1.1255 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 -0.1912 0.4651 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9822 -0.1062 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 -0.1954 -0.8651 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6977 1.2578 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -0.1491 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 -0.4643 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 2.2862 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 0.7901 2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 1.0358 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1111 -1.3730 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 2.1136 2.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5814 0.9969 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4867 -1.4121 -1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2219 -0.2271 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 4.0105 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 -0.7769 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -3.0480 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -3.3174 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -4.6146 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.8296 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 -2.7948 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -2.7426 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0626 -1.1032 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -0.4490 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 -0.9190 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5742 0.8163 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 -0.8480 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 1.8556 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 1.4638 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 1.3612 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 2.1210 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 2.2205 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 1.9964 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 -2.3026 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 2.8735 2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 1.9915 4.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1427 1.9271 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9802 -2.3686 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0703 0.0144 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 -0.4182 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 5.0149 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 3.7809 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 3.3072 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0142 3.7819 2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9112 0.6432 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 32 1 0 0 0 0 2 28 1 0 0 0 0 2 61 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 23 2 0 0 0 0 6 25 2 0 0 0 0 7 31 1 0 0 0 0 7 62 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 9 41 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 10 45 1 0 0 0 0 11 23 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 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 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > DB01883 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LNLWXWOYQHAKTD-ULQDDVLXSA-N/SDF?record_type=3d > [H][C@@](CCSC)(NC(=O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC(=O)CS)C(N)=O > InChI=1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/t15-,16-,17-/m0/s1 > LNLWXWOYQHAKTD-ULQDDVLXSA-N > C21H30N4O5S2 > 482.617 > 482.16576147 > 5 > 62 > -0.008312879546380584 > 49.32769531920685 > 1 > 5 > 0 > 0 > (2S)-2-{[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(2-sulfanylacetamido)propanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamide > 1.31 > -0.13642489666666763 > -4.39 > 0 > 0 > 2 > 0 > 9.778053093237325 > 9.174695311383678 > -3.4251664983004337 > 141.82999999999998 > 125.565 > 11 > 1 > 1.97e-02 g/l > tetrahydrofolic acid > 0 $$$$