475066 -OEChem-10261720123D 86 89 0 1 0 0 0 0 0999 V2000 -0.8696 -2.1206 1.5680 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -0.1217 0.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 -0.3611 -2.7025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -2.4492 -2.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 1.9469 0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4279 -0.4635 -2.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 1.6882 -0.6839 N 0 0 2 0 0 0 0 0 0 0 0 0 4.3653 0.0286 -1.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 -0.1871 -0.2763 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 4.1706 0.2564 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2246 4.0140 0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4186 2.7932 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 3.0063 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 5.1418 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 3.6370 1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 1.8127 -0.6844 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1570 5.5415 2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 4.3381 2.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 0.7901 -1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 0.4712 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 0.5332 -1.6515 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0160 -0.0537 -0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0799 -1.2251 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -1.4077 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 -2.3798 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -1.2082 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9511 -1.3830 -2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2885 0.8411 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 0.5371 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 -3.6460 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 0.1734 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4505 0.6206 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 -3.9637 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 -4.5184 2.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 -0.1069 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 0.0812 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8166 0.3403 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 -5.1538 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -5.7084 2.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4751 -0.0234 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -6.0261 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 4.5860 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 4.9863 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 2.9021 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 2.3893 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 2.9377 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 3.4254 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 6.0553 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 4.7124 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 3.8904 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 2.5546 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 2.1706 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 6.0134 3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4971 6.2954 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 4.6420 3.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 3.6231 3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 1.1991 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -0.1776 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 1.4497 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 0.6061 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 0.6452 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 -0.5270 -2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -2.1072 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -1.2692 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 -1.0711 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 -3.3350 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -2.3064 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 -1.1983 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6184 -2.0974 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6326 -0.3286 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 -1.3492 -3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -2.3344 -2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6891 -0.5753 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6407 -3.2221 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9491 0.9007 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 -3.3477 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -4.2876 3.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 -0.9072 -2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3079 0.2381 -3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 0.8561 -2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3675 0.4048 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2921 -5.4022 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 -6.3878 3.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5396 -0.2390 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -6.9526 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3645 -0.6180 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 30 1 0 0 0 0 2 20 2 0 0 0 0 3 21 1 0 0 0 0 3 62 1 0 0 0 0 4 25 1 0 0 0 0 4 74 1 0 0 0 0 5 28 2 0 0 0 0 6 35 1 0 0 0 0 6 86 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 60 1 0 0 0 0 9 22 1 0 0 0 0 9 28 1 0 0 0 0 9 65 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 20 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 29 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 37 2 0 0 0 0 32 75 1 0 0 0 0 33 38 1 0 0 0 0 33 76 1 0 0 0 0 34 39 2 0 0 0 0 34 77 1 0 0 0 0 35 40 2 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 40 1 0 0 0 0 37 81 1 0 0 0 0 38 41 2 0 0 0 0 38 82 1 0 0 0 0 39 41 1 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 41 85 1 0 0 0 0 M END > DBMET01800 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SLEPDNKZXLVSOH-HKWSIXNMSA-N/SDF?record_type=3d > CC1=C(O)C=CC=C1C(=O)N[C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)CO > InChI=1S/C32H45N3O5S/c1-21-25(14-9-15-28(21)37)30(39)33-26(19-41-24-12-5-4-6-13-24)29(38)18-35-17-23-11-8-7-10-22(23)16-27(35)31(40)34-32(2,3)20-36/h4-6,9,12-15,22-23,26-27,29,36-38H,7-8,10-11,16-20H2,1-3H3,(H,33,39)(H,34,40)/t22-,23+,26-,27-,29+/m0/s1 > SLEPDNKZXLVSOH-HKWSIXNMSA-N > C32H45N3O5S > 583.79 > 583.307992735 > 6 > 86 > 64.24461261269738 > 0 > 5 > 0 > 0 > (3S,4aS,8aS)-N-(1-hydroxy-2-methylpropan-2-yl)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide > 3.57 > 3.6860508162920023 > -4.98 > 1 > 4 > 1 > 13.540358303377005 > 9.309709752722323 > 8.069510646399584 > 122.13000000000001 > 164.21820000000005 > 11 > 0 > 6.05e-03 g/l > (3S,4aS,8aS)-N-(1-hydroxy-2-methylpropan-2-yl)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-octahydro-1H-isoquinoline-3-carboxamide > 0 $$$$