91800092 -OEChem-03102113503D 64 66 0 1 0 0 0 0 0999 V2000 3.2421 -3.4851 1.5344 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 -3.6127 -0.5810 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 -1.7561 0.2324 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 1.0301 -1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3538 2.5083 0.8736 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8937 -1.9122 1.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0029 0.0416 0.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 -1.6051 -0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1146 -0.5108 -1.1673 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 2.6021 -0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2109 0.7425 2.3296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 1.0753 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 2.3292 -0.4374 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3388 0.6925 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9394 -0.0071 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8976 -0.5470 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 -0.1898 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 0.8764 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 1.2165 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4522 -0.2241 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 -1.3908 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8523 -1.3482 -2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 3.5718 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 1.6800 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 -1.3385 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 1.4422 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3122 1.9635 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3960 -0.9762 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3270 0.7006 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5918 -0.6209 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2601 1.6993 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7896 -0.9437 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4581 1.3765 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7229 0.0550 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 -2.3305 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 -2.8045 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 1.2343 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 0.2066 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 2.1681 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -0.5962 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 1.8982 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5191 0.7572 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0730 -0.1302 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 3.5551 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9728 -1.9681 -3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6500 -1.8453 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 3.7611 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 3.4792 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 4.4627 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 1.7600 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 0.6371 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1334 -2.2606 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3721 -1.5386 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 1.8823 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 2.9767 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -0.1329 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9659 1.0896 2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 2.7317 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7838 -1.6688 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0136 -1.9699 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1858 2.1537 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6567 -0.1966 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 -1.6996 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 -3.1898 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 26 2 0 0 0 0 6 28 1 0 0 0 0 6 59 1 0 0 0 0 7 28 2 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 10 44 1 0 0 0 0 11 26 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 23 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 41 1 0 0 0 0 20 25 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > DBMET03297 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ICYMBECDZHEPSC-MRXNPFEDSA-N/SDF?record_type=3d > C[C@H](CC1=CC2=C(N(CCC(O)=O)C=C2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F > InChI=1S/C25H28F3N3O5/c1-16(30-8-11-35-20-4-2-3-5-21(20)36-15-25(26,27)28)12-17-13-18-6-9-31(10-7-22(32)33)23(18)19(14-17)24(29)34/h2-6,9,13-14,16,30H,7-8,10-12,15H2,1H3,(H2,29,34)(H,32,33)/t16-/m1/s1 > ICYMBECDZHEPSC-MRXNPFEDSA-N > C25H28F3N3O5 > 507.51 > 507.198105503 > 6 > 64 > -0.0009012206992663474 > 49.70965575825461 > 0 > 3 > 0 > 0 > 3-{7-carbamoyl-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-1H-indol-1-yl}propanoic acid > 1.0937686247892118 > 1 > 0 > 3 > 0 > 14.70198087725007 > 3.988882670220674 > 9.54510418174363 > 115.81 > 126.79089999999998 > 14 > 0 > (2S,3S,4S,5R,6R)-6-(3-{7-carbamoyl-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydroindol-1-yl}propoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$