11340891 -OEChem-10051722353D 70 74 0 1 0 0 0 0 0999 V2000 0.3620 -1.1613 0.8544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 3.8348 -0.6677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -0.5525 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2495 -2.4266 -2.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 -0.9525 3.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.9714 0.4415 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 1.8048 0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0098 -0.8252 -1.5514 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 -1.6681 1.4344 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 -0.2583 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 0.7185 1.0011 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2708 2.4116 0.6648 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3947 0.4028 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 -0.8869 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 0.0515 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 3.3357 0.2523 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3095 -0.4521 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 -1.1821 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 2.7645 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 0.4789 0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7317 3.2440 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 4.7820 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -0.3430 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6897 -0.5366 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -2.0121 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 -0.3126 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 4.1564 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3516 -1.3804 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 -2.1130 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 -0.4913 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0459 -1.6354 -2.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 0.1260 2.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 -1.7475 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 -2.8446 -2.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 -1.9879 2.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 -3.3130 3.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 -1.0747 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 1.1496 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 2.5343 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 1.4418 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 0.3481 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -1.8035 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 -0.2063 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 3.0869 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 1.9937 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 1.2743 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 3.5302 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 2.2405 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 4.8419 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 5.3565 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 5.3141 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2480 0.0368 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 -2.5707 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 5.2137 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 3.9527 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 3.9882 -2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4340 -1.4672 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1656 -2.7600 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3195 0.0478 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7851 0.1846 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 -0.9892 -3.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 -1.9530 -3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 1.0801 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2074 -1.4805 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 -2.4307 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 -3.5393 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0613 -3.3868 -3.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 -3.3160 4.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 -3.5882 3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -4.0775 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 2 0 0 0 0 3 23 2 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 32 1 0 0 0 0 5 35 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 26 1 0 0 0 0 9 35 2 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 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 25 2 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 32 2 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 34 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > DB11818 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PLVGDGRBPMVYPB-FDUHJNRSSA-N/SDF?record_type=3d > CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)C2=COC(C)=N2)C(=O)[C@H](NC1=O)C1CC2=CC=CC=C2C1 > InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1 > PLVGDGRBPMVYPB-FDUHJNRSSA-N > C27H34N4O5 > 494.592 > 494.252920211 > 5 > 70 > 52.990327870863275 > 1 > 1 > 0 > 0 > (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-(morpholin-4-yl)-2-oxoethyl]piperazine-2,5-dione > 2.32 > 1.8408248583333333 > -3.50 > 1 > 5 > 0 > 18.269363565559203 > 10.875783455723235 > 0.44452847929080375 > 104.97999999999999 > 131.32840000000002 > 6 > 1 > 1.56e-01 g/l > retosiban > 0 $$$$