52856307 -OEChem-05112401432D 67 69 0 1 0 0 0 0 0999 V2000 6.3301 -0.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8988 -5.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6488 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 7.1962 0.8512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 -5.8512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -2.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7078 -4.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 -4.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3714 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9592 -5.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7782 -3.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9537 -5.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7727 -3.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3605 -4.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -1.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -3.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -2.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -2.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6822 -1.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -1.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -4.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -4.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 1.4589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8367 -3.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7070 -6.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4137 -3.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3182 -6.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0249 -3.2962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9771 -4.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 5.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 6.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 6.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 24 1 0 0 0 0 3 32 1 0 0 0 0 4 26 1 0 0 0 0 4 33 1 0 0 0 0 8 5 1 6 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 34 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 48 1 0 0 0 0 7 20 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 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 12 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 25 2 0 0 0 0 22 55 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M CHG 1 5 1 M END > 52856307 > 1 > 572 > 5 > 2 > 12 > AAADcfB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAUAAAADCzBngYyhpPQBACpA6VyUgCCCAAkIgAomKG+7NoNZrqEsbuUMaJm1hmK6Ue82PKOIAABAAAAQABAAAIAAACAAAAAAAAAAA== > [(1S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-methyl-2-oxo-ethyl]-methyl-[3-(3-phenylisoxazol-5-yl)propyl]ammonium > [(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-methyl-[3-(3-phenyl-5-isoxazolyl)propyl]ammonium > [(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]azanium > [(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]azanium > [(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxidanylidene-propan-2-yl]-methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]azanium > [(1S)-2-(homoveratrylamino)-2-keto-1-methyl-ethyl]-methyl-[3-(3-phenylisoxazol-5-yl)propyl]ammonium > InChI=1S/C26H33N3O4/c1-19(26(30)27-15-14-20-12-13-24(31-3)25(17-20)32-4)29(2)16-8-11-22-18-23(28-33-22)21-9-6-5-7-10-21/h5-7,9-10,12-13,17-19H,8,11,14-16H2,1-4H3,(H,27,30)/p+1/t19-/m0/s1 > RBYSBIVZMKUKTB-IBGZPJMESA-O > 4.4 > 452.25493157 > C26H34N3O4+ > 452.6 > CC(C(=O)NCCC1=CC(=C(C=C1)OC)OC)[NH+](C)CCCC2=CC(=NO2)C3=CC=CC=C3 > C[C@@H](C(=O)NCCC1=CC(=C(C=C1)OC)OC)[NH+](C)CCCC2=CC(=NO2)C3=CC=CC=C3 > 78 > 452.25493157 > 1 > 33 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 15 18 8 18 20 8 19 21 8 19 22 8 2 15 8 2 7 8 21 24 8 22 25 8 23 27 8 23 28 8 24 26 8 25 26 8 27 29 8 28 30 8 29 31 8 30 31 8 8 5 6 7 20 8 $$$$