3033690 -OEChem-05211305052D 103106 0 1 0 0 0 0 0999 V2000 9.3257 1.0903 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 10.5505 5.7862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.0767 -1.9887 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 5.8679 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7675 -5.2206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 3.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7675 -2.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5336 2.0685 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8394 2.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0688 0.4212 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9099 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 4.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -5.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 4.4589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4995 -2.2206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9984 3.7158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8074 5.1170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6041 -1.2261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0822 -1.8842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9119 4.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5822 -1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 5.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4131 -2.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 4.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6335 -2.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 5.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6335 -3.7206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7904 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8609 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 5.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7675 -4.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 6.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4995 -4.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3426 6.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6645 -1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0858 7.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3916 7.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6590 -1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2578 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8778 8.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 8.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2468 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8456 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9268 8.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8401 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 5.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 -5.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 6.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 -6.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 7.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 6.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -7.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7675 -7.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 8.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -8.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7675 -8.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 8.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 -8.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3995 3.5553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3862 4.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0252 -1.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4199 -1.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1035 3.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5184 4.2514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1486 -0.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3906 -0.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0208 5.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2628 5.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1031 -3.1643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9147 -2.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3635 5.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1704 -3.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1952 4.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 4.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5554 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1569 -4.3283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 5.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4058 6.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5873 6.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1895 -4.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0365 -4.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8095 -3.6837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6754 7.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9308 6.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9112 -1.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6412 -0.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3386 8.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5940 8.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8634 -0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5934 1.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7979 9.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2045 0.9399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 7.5507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 5.9014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4985 -6.9106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3044 -6.9106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 8.8613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 7.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4985 -8.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3044 -8.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 8.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 -9.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 2 1 1 0 0 0 2 34 1 0 0 0 0 19 3 1 6 0 0 0 3 35 1 0 0 0 0 4 30 1 0 0 0 0 4 46 1 0 0 0 0 5 31 1 0 0 0 0 5 47 1 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 28 1 0 0 0 0 9 28 2 0 0 0 0 10 29 1 0 0 0 0 11 29 2 0 0 0 0 12 46 2 0 0 0 0 13 47 2 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 1 0 0 0 16 60 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 61 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 6 0 0 0 18 62 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 32 1 1 0 0 0 26 72 1 0 0 0 0 27 31 1 0 0 0 0 27 33 1 6 0 0 0 27 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 84 1 0 0 0 0 37 41 2 0 0 0 0 37 85 1 0 0 0 0 38 42 1 0 0 0 0 38 86 1 0 0 0 0 39 43 2 0 0 0 0 39 87 1 0 0 0 0 40 44 2 0 0 0 0 40 88 1 0 0 0 0 41 44 1 0 0 0 0 41 89 1 0 0 0 0 42 45 2 0 0 0 0 42 90 1 0 0 0 0 43 45 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 45 93 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 2 0 0 0 0 48 51 1 0 0 0 0 49 52 2 0 0 0 0 49 53 1 0 0 0 0 50 54 1 0 0 0 0 50 94 1 0 0 0 0 51 55 2 0 0 0 0 51 95 1 0 0 0 0 52 56 1 0 0 0 0 52 96 1 0 0 0 0 53 57 2 0 0 0 0 53 97 1 0 0 0 0 54 58 2 0 0 0 0 54 98 1 0 0 0 0 55 58 1 0 0 0 0 55 99 1 0 0 0 0 56 59 2 0 0 0 0 56100 1 0 0 0 0 57 59 1 0 0 0 0 57101 1 0 0 0 0 58102 1 0 0 0 0 59103 1 0 0 0 0 M CHG 3 1 2 8 -1 10 -1 M END > 3033690 > 1 > 582 > 12 > 0 > 14 > AAADcfB/PABwAAgAAAAAAAAAAAAAAWLAAAAwYMGAAAAAAAABVAAAHgQAAAAADSjF2ASyCYMAAAiIAiHSGAACAAAkCBAIiBmIAMgKIDKglTCEIQAkhgC4iYeYmQKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > calcium;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methyl-propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylate > calcium;(2S,4S)-1-[(2S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-2-pyrrolidinecarboxylate > calcium;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate > calcium;(2S,4S)-1-[(2S)-2-methyl-3-(phenylcarbonylsulfanyl)propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylate > calcium;(2S,4S)-1-[(2S)-3-(benzoylthio)-2-methyl-propanoyl]-4-(phenylthio)pyrrolidine-2-carboxylate > InChI=1S/2C22H23NO4S2.Ca/c2*1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2/t2*15-,18+,19+;/m11./s1 > NSYUKKYYVFVMST-LETVYOFWSA-L > 896.160641 > C44H44CaN2O8S4 > 897.16676 > CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.[Ca+2] > C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.[Ca+2] > 256 > 896.160641 > 0 > 59 > 6 > 0 > 0 > 0 > 0 > 3 > 1 > 1 5 255 > 16 28 5 18 29 6 17 2 5 26 32 5 27 33 6 19 3 6 34 36 8 34 37 8 35 38 8 35 39 8 36 40 8 37 41 8 38 42 8 39 43 8 40 44 8 41 44 8 42 45 8 43 45 8 48 50 8 48 51 8 49 52 8 49 53 8 50 54 8 51 55 8 52 56 8 53 57 8 54 58 8 55 58 8 56 59 8 57 59 8 $$$$