104787 -OEChem-11201717553D 83 85 0 1 0 0 0 0 0999 V2000 -0.5160 1.3278 0.3362 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 3.2990 0.0481 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 -0.8719 3.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8035 4.2076 -1.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9475 0.9694 0.8786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 2.5100 -2.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -2.3422 1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 -3.3433 1.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8453 2.6959 -2.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 -0.9669 0.5676 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 1.4013 0.3381 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4276 -1.5728 2.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -1.1394 1.3774 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -4.0754 -0.6267 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 1.3072 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 3.5811 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 -0.1694 1.7534 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8182 2.8500 0.2622 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7395 2.0546 2.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 2.0282 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 5.1059 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 3.2009 2.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -0.9364 2.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -0.9058 0.6571 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7964 0.5813 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 3.1420 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 -2.0031 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6601 -2.6792 -0.8234 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3706 -1.4079 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -2.3539 2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 -2.6101 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 -2.3635 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -1.6462 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5573 -1.1939 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3863 -0.6168 -2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 -2.8962 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2110 -0.4933 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3365 -0.5873 -2.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 -0.8374 -2.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 -3.1167 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2543 -2.0872 -2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6438 0.8137 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7696 0.7200 -3.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4233 1.4203 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 -0.1434 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7455 3.1437 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 1.6662 3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 1.9557 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 3.1281 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0916 1.9636 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 1.5836 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 3.0940 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 5.6587 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 5.3747 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 5.4830 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 3.7479 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 2.1298 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 3.4515 2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -0.7764 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 0.9746 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 -1.4343 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 -2.2129 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.7152 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.3501 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -1.5610 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -1.9528 3.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 -3.3772 2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.3755 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7967 -3.1045 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 -3.1700 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -4.5742 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -4.1186 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 4.4146 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 0.3609 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -3.7053 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3992 -0.9540 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8264 -1.1222 -3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1570 -0.0361 -3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0725 -4.0896 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2364 -2.2589 -2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1531 1.3539 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5908 1.1817 -4.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6095 2.9557 -3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 23 2 0 0 0 0 4 26 1 0 0 0 0 4 73 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 32 2 0 0 0 0 9 44 1 0 0 0 0 9 83 1 0 0 0 0 10 17 1 0 0 0 0 10 27 1 0 0 0 0 10 59 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 11 60 1 0 0 0 0 12 23 1 0 0 0 0 12 30 1 0 0 0 0 12 65 1 0 0 0 0 13 24 1 0 0 0 0 13 32 1 0 0 0 0 13 68 1 0 0 0 0 14 28 1 0 0 0 0 14 71 1 0 0 0 0 14 72 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 18 26 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 61 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 62 1 0 0 0 0 29 33 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 34 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 74 1 0 0 0 0 36 40 2 0 0 0 0 36 75 1 0 0 0 0 37 42 1 0 0 0 0 37 76 1 0 0 0 0 38 43 2 0 0 0 0 38 77 1 0 0 0 0 39 41 2 0 0 0 0 39 78 1 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 42 44 2 0 0 0 0 42 81 1 0 0 0 0 43 44 1 0 0 0 0 43 82 1 0 0 0 0 M END > DB08861 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MCMMCRYPQBNCPH-WMIMKTLMSA-N/SDF?record_type=3d > CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC2=CC=C(O)C=C2)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]1C(O)=O > InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1 > MCMMCRYPQBNCPH-WMIMKTLMSA-N > C30H39N5O7S2 > 645.79 > 645.229090964 > 8 > 83 > 65.63689904572192 > 0 > 7 > 0 > 0 > (4S,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid > 0.59 > -1.0190731151831478 > -5.01 > 1 > 3 > 0 > 9.491696214551192 > 3.385301802542697 > 7.726557988190343 > 199.94999999999996 > 168.07109999999997 > 7 > 0 > 6.32e-03 g/l > (4S,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid > 0 $$$$