177837 -OEChem-11231911093D 81 83 0 1 0 0 0 0 0999 V2000 -2.3681 -1.2752 1.3070 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6143 -2.6922 -2.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -0.2756 1.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 -1.6874 2.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -2.1997 0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3963 0.4651 -1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 2.2132 -1.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 3.4988 0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 -3.5745 -0.5857 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 -0.5323 -0.6201 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 0.1679 1.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 5.9919 -0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 5.1183 1.2751 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2676 -3.4164 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 -4.9476 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 -4.3286 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 -5.8879 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 -5.7799 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 -1.1543 -0.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4643 -2.5384 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 -0.4346 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 0.5203 0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7434 -0.1378 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 0.9657 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 2.0367 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 -0.7498 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 0.2428 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 1.1927 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 2.0333 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 -1.3301 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8362 0.6553 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4617 -0.9178 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2416 0.0749 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2975 2.4874 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 3.3280 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 2.6720 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 0.8734 2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 3.5551 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 -2.3958 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6789 1.7194 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 4.9052 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3044 1.5382 -2.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 -2.3947 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 -3.7077 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9396 -5.2498 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 -4.9985 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 -3.9890 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 -4.2627 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 -6.9204 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 -5.6343 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 -6.1712 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -6.3972 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -1.1660 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -0.3897 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 -1.0006 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -0.3941 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 0.1094 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 0.5759 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0728 2.4632 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 2.3277 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 0.3680 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 1.8700 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 -1.3625 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 2.6291 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 4.1206 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9755 1.5359 2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0517 0.1311 3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 1.5004 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9913 -2.7537 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3716 -3.2920 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -2.0122 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1179 2.6566 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5838 1.9488 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0256 1.4018 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2653 2.6194 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8331 2.4172 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3168 1.8067 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 1.2229 -3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 6.9269 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 5.9178 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 6.1230 1.4802 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 11 1 0 0 0 0 1 26 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 6 33 1 0 0 0 0 6 42 1 0 0 0 0 7 36 1 0 0 0 0 7 75 1 0 0 0 0 8 36 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 10 56 1 0 0 0 0 11 22 1 0 0 0 0 11 58 1 0 0 0 0 12 41 1 0 0 0 0 12 79 1 0 0 0 0 12 80 1 0 0 0 0 13 41 2 0 0 0 0 13 81 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 36 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 37 1 0 0 0 0 28 34 1 0 0 0 0 28 61 1 0 0 0 0 29 35 2 0 0 0 0 29 62 1 0 0 0 0 30 32 2 0 0 0 0 30 39 1 0 0 0 0 31 33 2 0 0 0 0 31 40 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 34 38 2 0 0 0 0 34 64 1 0 0 0 0 35 38 1 0 0 0 0 35 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 41 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 M END > DB03081 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZOXOKTJHZSUHRJ-XZOQPEGZSA-N/SDF?record_type=3d > COC1=C(C)C(C)=C(C(C)=C1)S(=O)(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC1=CC=C(C=C1)C(N)=N)C(=O)N1CCCCC1 > InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1 > ZOXOKTJHZSUHRJ-XZOQPEGZSA-N > C29H39N5O7S > 601.714 > 601.257019317 > 9 > 81 > 60.38448839875711 > 0 > 5 > 0 > 0 > (3S)-3-{[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]carbamoyl}-3-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)propanoic acid > 0.18 > 0.4764433338183094 > -4.49 > 1 > 3 > 0 > 10.752586006407387 > 3.4166348225933 > 11.468469790538347 > 191.97999999999996 > 168.65980000000005 > 11 > 0 > 1.94e-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 $$$$