54185540 -OEChem-03282409112D 74 74 0 1 0 0 0 0 0999 V2000 12.3923 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 67 1 0 0 0 0 2 25 1 0 0 0 0 2 32 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 20 2 0 0 0 0 5 26 1 0 0 0 0 5 33 1 0 0 0 0 6 26 2 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 47 1 0 0 0 0 8 20 1 0 0 0 0 21 8 1 1 0 0 0 8 54 1 0 0 0 0 9 19 1 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 1 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 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 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 1 0 0 0 0 19 52 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 21 53 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 30 2 0 0 0 0 28 64 1 0 0 0 0 29 31 2 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 M END > 54185540 > 1 > 536 > 8 > 4 > 19 > AAADcfB7OABgAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADTzl2AayCILABAyIAiHSGAICAAAgABAIiIHIAIgKYDKgkTSXIAAk1gGYiAeY2KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > methyl (2S)-2-[[2-[(3S)-5-[(2-amino-3-sulfanyl-propyl)amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate > (2S)-2-[[2-[(3S)-5-[(2-amino-3-mercaptopropyl)amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)butanoic acid methyl ester > methyl (2S)-2-[[2-[(3S)-5-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate > methyl (2S)-2-[[2-[(3S)-5-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate > methyl (2S)-2-[[2-[(3S)-5-[(2-azanyl-3-sulfanyl-propyl)amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate > (2S)-2-[[2-[(3S)-5-[(2-amino-3-mercapto-propyl)amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-(methylthio)butyric acid methyl ester > InChI=1S/C24H41N3O4S2/c1-18(9-12-26-16-20(25)17-32)10-13-31-22(15-19-7-5-4-6-8-19)23(28)27-21(11-14-33-3)24(29)30-2/h4-8,18,20-22,26,32H,9-17,25H2,1-3H3,(H,27,28)/t18-,20?,21-,22?/m0/s1 > PEVHJRQELAEDND-YOLZPYMBSA-N > 2.9 > 499.25384914 > C24H41N3O4S2 > 499.7 > CC(CCNCC(CS)N)CCOC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)OC > C[C@@H](CCNCC(CS)N)CCOC(CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)OC > 129 > 499.25384914 > 0 > 33 > 2 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 15 5 16 18 3 22 27 8 22 28 8 27 29 8 28 30 8 29 31 8 30 31 8 21 8 5 19 9 3 $$$$