448087 -OEChem-10051720003D 53 55 0 1 0 0 0 0 0999 V2000 -3.2683 4.0565 -0.9585 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3121 2.6560 -0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 -0.0925 1.7481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 1.5604 -1.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 2.3393 -1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 0.3715 0.9294 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 2.2607 1.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -1.0299 0.8989 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3284 1.2874 0.7410 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1275 -0.9562 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 0.4247 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8564 -1.9427 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 0.7202 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 1.8272 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 2.1907 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 -3.2993 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -1.4278 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -4.1408 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 -2.2693 -1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 -3.6257 -1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 2.3309 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 2.4241 -0.2475 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4863 1.3157 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 0.0260 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 -0.9224 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8241 -0.2150 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 -2.1120 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 -1.4045 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9522 -2.3529 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 -1.3878 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 2.1186 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 -1.7614 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 -1.0171 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 0.3764 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4613 0.7733 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 2.6209 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 2.7495 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 -3.7121 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 -0.3845 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -5.1969 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 -1.8678 -2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 2.2444 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 3.0186 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -4.2804 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 2.4123 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 1.1192 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4829 1.6120 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5946 3.9698 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 -0.7385 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6271 0.5172 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 -2.8496 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8885 -1.5918 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 -3.2786 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 48 1 0 0 0 0 2 14 1 0 0 0 0 2 43 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 42 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > DB02669 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZWDQTNWLXALTOV-QYZOEREBSA-N/SDF?record_type=3d > [H][C@](S)(CC1=CC=CC=C1)C(=O)NCC(=O)N1[C@@]([H])(CC[C@]1([H])C1=CC=CC=C1)C(O)=O > InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1 > ZWDQTNWLXALTOV-QYZOEREBSA-N > C22H24N2O4S > 412.502 > 412.145677956 > 4 > 53 > -1.0045469450124878 > 43.12636081914657 > 1 > 3 > 0 > 1 > (2S,5R)-5-phenyl-1-{2-[(2S)-3-phenyl-2-sulfanylpropanamido]acetyl}pyrrolidine-2-carboxylic acid > 2.96 > 2.6434138449999995 > -4.60 > 1 > -1 > 3 > -1 > 9.280228823044817 > 3.8273509166628834 > -3.996901907662269 > 86.71000000000001 > 111.65859999999999 > 7 > 1 > 1.05e-02 g/l > biotin > 0 $$$$