70244947 -OEChem-05102422172D 63 65 0 1 0 0 0 0 0999 V2000 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -6.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 54 1 0 0 0 0 3 13 2 0 0 0 0 4 24 2 0 0 0 0 8 5 1 6 0 0 0 5 15 1 0 0 0 0 5 38 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 22 1 0 0 0 0 7 30 2 0 0 0 0 8 9 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 11 2 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 12 18 2 0 0 0 0 12 40 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 31 2 0 0 0 0 27 56 1 0 0 0 0 28 32 1 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 70244947 > 1 > 669 > 7 > 2 > 12 > AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQCAAADCzhmgY/vpPIFgCoArb3bACCiCk1IiAJ2KG+bNiOJvLEvbuHeSjs0BPY6eeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S)-2-[[(Z)-1-methyl-3-oxo-3-phenyl-prop-1-enyl]amino]-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propanoic acid > (2S)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid > (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid > (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid > (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[(Z)-4-oxidanylidene-4-phenyl-but-2-en-2-yl]amino]propanoic acid > (2S)-2-[[(Z)-3-keto-1-methyl-3-phenyl-prop-1-enyl]amino]-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propionic acid > InChI=1S/C27H29N3O4/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(27(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26/h3-15,18,24,29H,16-17,19H2,1-2H3,(H,32,33)/b20-18-/t24-/m0/s1 > IUBVFCPNCZVINL-QAACRSNZSA-N > 5.4 > 459.21580641 > C27H29N3O4 > 459.5 > CC(=CC(=O)C1=CC=CC=C1)NC(CC2=CC=C(C=C2)OCCN(C)C3=CC=CC=N3)C(=O)O > C/C(=C/C(=O)C1=CC=CC=C1)/N[C@@H](CC2=CC=C(C=C2)OCCN(C)C3=CC=CC=N3)C(=O)O > 91.8 > 459.21580641 > 0 > 34 > 1 > 0 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 10 11 8 10 12 8 11 17 8 12 18 8 14 17 8 14 18 8 22 25 8 25 27 8 26 28 8 26 29 8 27 31 8 28 32 8 29 33 8 30 31 8 32 34 8 33 34 8 8 5 6 7 22 8 7 30 8 $$$$