70244686 -OEChem-04262404102D 68 71 0 1 0 0 0 0 0999 V2000 5.9209 1.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -0.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -1.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -2.8686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4813 1.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 2.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.6778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5422 3.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 2.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 4.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 3.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 4.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 0.9335 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5458 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.1738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1921 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 -0.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5493 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6242 2.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 2.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9953 3.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 2.8847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2092 2.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8024 2.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8323 4.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2391 4.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8818 4.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 4.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6002 5.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 0.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0721 1.4673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3145 1.7149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 0.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -0.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2963 -0.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4666 -0.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3782 -1.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9634 -1.5547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.1353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -2.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6739 2.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 52 1 0 0 0 0 2 18 2 0 0 0 0 3 25 1 0 0 0 0 3 65 1 0 0 0 0 4 25 2 0 0 0 0 5 29 1 0 0 0 0 5 68 1 0 0 0 0 6 29 2 0 0 0 0 7 18 1 0 0 0 0 20 7 1 6 0 0 0 7 53 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 62 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 21 26 2 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 24 28 1 0 0 0 0 24 31 2 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 59 1 0 0 0 0 28 32 1 0 0 0 0 28 33 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 70244686 > 1 > 769 > 6 > 5 > 10 > AAADcfB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADTzhngY8yPLJkgCoAzX3XACCgCA1AiAI2aG4bNgKNvbAlbGEcQhm9gHY2YeY2fKOgAAAAAASAAAAAAAAACQAAAAAAAAAAA== > 2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-cyclohexyl-3-hydroxy-propyl]benzoic acid > 2-[2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-oxomethyl]-3-cyclohexyl-3-hydroxypropyl]benzoic acid > 2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-cyclohexyl-3-hydroxypropyl]benzoic acid > 2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-cyclohexyl-3-hydroxypropyl]benzoic acid > 2-[2-[cyclohexyl(oxidanyl)methyl]-3-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-propyl]benzoic acid > 2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-cyclohexyl-3-hydroxy-propyl]benzoic acid > InChI=1S/C28H32N2O6/c31-25(17-8-2-1-3-9-17)22(14-18-10-4-5-12-21(18)27(33)34)26(32)30-24(28(35)36)15-19-16-29-23-13-7-6-11-20(19)23/h4-7,10-13,16-17,22,24-25,29,31H,1-3,8-9,14-15H2,(H,30,32)(H,33,34)(H,35,36)/t22?,24-,25?/m0/s1 > WEMULFAFDMAYGN-JYNIAERNSA-N > 3.6 > 492.22603674 > C28H32N2O6 > 492.6 > C1CCC(CC1)C(C(CC2=CC=CC=C2C(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)O > C1CCC(CC1)C(C(CC2=CC=CC=C2C(=O)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)O > 140 > 492.22603674 > 0 > 36 > 1 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 1 3 16 17 3 19 21 8 19 23 8 21 26 8 23 27 8 24 28 8 24 31 8 26 30 8 27 30 8 28 32 8 28 33 8 32 34 8 33 35 8 34 36 8 35 36 8 20 7 6 8 31 8 8 32 8 $$$$