446837 -OEChem-10301914493D 78 81 0 1 0 0 0 0 0999 V2000 1.5145 3.2071 0.9203 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 1.0381 -3.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 0.4619 -3.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 -0.0889 0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -0.1904 1.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1732 2.9553 1.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 1.6658 -1.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -0.0356 -0.9511 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 0.0454 -0.6801 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 3.0003 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 1.7233 -1.1191 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2404 2.3184 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 2.9190 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 4.2133 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 0.4362 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 1.0111 -2.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 1.0028 -2.0494 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7720 -0.2435 -1.2927 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8787 -1.4972 -2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 -1.2420 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 -2.7817 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 -0.9764 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 0.0460 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -3.3067 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 -3.4421 -1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -0.6640 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 0.3350 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 -1.0478 1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1788 -4.4922 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 -4.6277 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 1.5399 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 -0.4231 1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -5.1527 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4413 -0.5834 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2776 -0.6252 1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -0.8068 3.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1151 -0.4944 2.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 1.7844 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 2.5752 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5737 -0.3807 2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2051 0.8241 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 1.7232 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 3.0449 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 1.5712 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 3.8635 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 2.1334 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9351 2.7198 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 5.1478 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 4.1137 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 4.3212 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 1.9154 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 -0.4494 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 0.4928 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7659 -1.4447 -2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 -1.5538 -2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8461 0.2198 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 -1.9611 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 -1.6980 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 1.0353 -3.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 -2.8026 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 -3.0410 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -1.2941 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -4.9007 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -5.1412 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7049 -0.1796 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -6.0755 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8867 0.1171 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4599 -1.5711 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4755 -0.2226 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7980 -1.5693 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 -0.8632 4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7462 -0.3072 3.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 2.6351 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9341 3.5794 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6543 2.3653 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0916 -1.1288 2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2151 1.0010 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0607 2.9444 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 17 1 0 0 0 0 2 59 1 0 0 0 0 3 16 2 0 0 0 0 4 15 2 0 0 0 0 5 23 2 0 0 0 0 6 38 1 0 0 0 0 6 78 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 53 1 0 0 0 0 9 18 1 0 0 0 0 9 23 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 28 2 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 24 60 1 0 0 0 0 25 30 2 0 0 0 0 25 61 1 0 0 0 0 26 32 2 0 0 0 0 26 34 1 0 0 0 0 27 31 2 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 28 62 1 0 0 0 0 29 33 2 0 0 0 0 29 63 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 32 37 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 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 37 2 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 38 41 2 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > DB02668 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CUFQBQOBLVLKRF-RZDMPUFOSA-N/SDF?record_type=3d > CC1=CC=CC=C1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=CC(O)=C1C > InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1 > CUFQBQOBLVLKRF-RZDMPUFOSA-N > C32H37N3O5S > 575.718 > 575.245391999 > 5 > 78 > 61.593090616213125 > 1 > 4 > 0 > 0 > (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide > 3.64 > 4.226838830666666 > -5.45 > 1 > 4 > 0 > 12.541092543126444 > 9.282043185785483 > -0.9687728824166161 > 118.97000000000001 > 161.3356 > 9 > 0 > 2.05e-03 g/l > tigecycline > 0 $$$$