445754 -OEChem-11231911083D 82 86 0 1 0 0 0 0 0999 V2000 0.5913 -0.0067 0.9768 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -0.9181 -3.7788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 1.7498 -3.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 0.4343 1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 -0.5798 1.7229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 -2.7082 -0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 2.5724 0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5125 -1.1174 -0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0961 -1.1303 -0.2218 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1882 1.3083 0.0505 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.4300 -1.2537 1.7775 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 -1.4109 -1.4332 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4747 1.7977 -1.1731 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5468 -0.4361 -2.5617 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9896 1.0281 -2.4034 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4280 -1.5018 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 1.8446 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 -2.3396 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 2.4091 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 -2.4846 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 2.6529 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 -1.9040 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -3.1995 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 3.5636 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 1.9686 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -2.7191 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 2.7184 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3561 -2.0382 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 -3.3336 -2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 3.7897 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 2.1948 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -2.7530 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 3.1053 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 -1.9040 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -3.5452 1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 2.1600 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 3.4250 1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 -1.4337 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8883 -1.9149 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7288 -3.5561 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0049 2.3081 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 3.5732 1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8395 -2.7410 2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3744 3.0147 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4984 -0.6892 2.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 -2.4081 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 2.8466 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -0.4646 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 1.0612 -2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 -0.6164 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -1.5558 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 2.3507 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 0.8308 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -2.2974 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 -3.2448 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 2.1748 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 3.3340 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 -1.8063 -3.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9619 2.6398 -3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9205 -1.3251 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 -3.6646 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 4.1107 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 1.2554 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 -3.8923 -2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 4.4998 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4196 1.6611 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5054 -2.8734 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 3.2813 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9186 -1.2697 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 -4.1809 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 1.6005 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 3.8612 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7561 -1.2852 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -4.1992 3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7684 1.8735 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 4.1226 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6668 -2.7504 2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4246 3.1285 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 -1.6041 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0559 -0.1270 3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1024 -1.5096 2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1244 -0.0312 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 58 1 0 0 0 0 3 15 1 0 0 0 0 3 59 1 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 7 17 1 0 0 0 0 7 27 1 0 0 0 0 8 38 2 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 38 1 0 0 0 0 11 45 1 0 0 0 0 11 79 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 28 2 0 0 0 0 22 60 1 0 0 0 0 23 29 1 0 0 0 0 23 61 1 0 0 0 0 24 30 1 0 0 0 0 24 62 1 0 0 0 0 25 31 2 0 0 0 0 25 63 1 0 0 0 0 26 34 2 0 0 0 0 26 35 1 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 28 32 1 0 0 0 0 28 38 1 0 0 0 0 29 32 2 0 0 0 0 29 64 1 0 0 0 0 30 33 2 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 39 1 0 0 0 0 34 69 1 0 0 0 0 35 40 2 0 0 0 0 35 70 1 0 0 0 0 36 41 1 0 0 0 0 36 71 1 0 0 0 0 37 42 2 0 0 0 0 37 72 1 0 0 0 0 39 43 2 0 0 0 0 39 73 1 0 0 0 0 40 43 1 0 0 0 0 40 74 1 0 0 0 0 41 44 2 0 0 0 0 41 75 1 0 0 0 0 42 44 1 0 0 0 0 42 76 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 M END > DB03076 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CGBDAHCDSVOMCF-FYZVQMPESA-N/SDF?record_type=3d > CNC(=O)C1=CC=CC(CN2[C@H](COC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H](COC3=CC=CC=C3)N(CC3=CC=CC=C3)S2(=O)=O)=C1 > InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1 > CGBDAHCDSVOMCF-FYZVQMPESA-N > C34H37N3O7S > 631.738 > 631.235221243 > 8 > 82 > 65.97252297356073 > 0 > 3 > 0 > 0 > 3-{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1lambda6,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide > 3.68 > 3.4021014666666654 > -4.30 > 1 > 5 > 0 > 14.368839143310675 > 13.12160544780107 > -0.7226861067286251 > 128.64000000000001 > 170.02949999999998 > 11 > 0 > 3.19e-02 g/l > N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide > 0 $$$$