Mrv1533007141517472D 105108 0 0 1 0 999 V2000 -14.2745 -8.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9243 -8.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9243 -14.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6331 -9.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 -4.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9031 -8.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1731 -10.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9031 -4.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 -5.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -2.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 -0.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 -2.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7132 -8.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9833 -9.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4432 -4.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -5.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 -2.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8470 0.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5530 -2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6837 -4.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3335 -1.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9538 -3.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7934 -1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9243 -12.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6331 2.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5785 -1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6542 -13.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1943 -9.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0635 -8.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7132 -6.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4939 -8.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4643 -8.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2533 -9.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1731 -5.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 -2.5699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.3842 -11.7657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8736 -4.4379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0635 -2.4110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7449 -0.2191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.3842 -9.5829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3335 -8.1797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5234 -6.1529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5669 -0.3632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9031 -2.0992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7639 -3.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0635 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0339 -9.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5740 -11.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1436 -8.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6035 -3.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6035 -5.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1141 -10.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0635 -6.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7132 -1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 -0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4028 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 3.2324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -3.1936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3040 -3.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8736 -0.0724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0339 -11.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -1.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 -2.5699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 -1.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6837 -8.6474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8441 -8.9593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6542 -10.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3335 -3.8142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2533 -2.5669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7934 -7.5561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7934 -5.3733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 -1.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3008 -1.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0339 -2.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5234 0.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7639 -9.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3040 -12.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4137 -7.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4137 -2.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1436 -5.8411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3040 -10.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8736 -6.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9833 -1.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 0.7764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7301 -1.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1629 -0.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1943 -13.7925 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 -1.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1141 -12.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4137 -5.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8736 -2.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5049 0.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9243 -10.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8736 -8.8034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2533 -6.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 0.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4098 -2.7503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 11 10 1 0 0 0 0 15 6 1 0 0 0 0 16 7 2 0 0 0 0 17 8 1 0 0 0 0 18 9 2 0 0 0 0 19 12 1 0 0 0 0 20 10 1 0 0 0 0 21 13 1 0 0 0 0 22 14 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 28 11 1 0 0 0 0 29 12 1 0 0 0 0 30 13 1 0 0 0 0 31 14 1 0 0 0 0 32 27 1 0 0 0 0 37 1 1 0 0 0 0 37 2 1 0 0 0 0 37 33 1 0 0 0 0 38 15 2 0 0 0 0 38 16 1 0 0 0 0 38 34 1 0 0 0 0 39 17 2 0 0 0 0 39 18 1 0 0 0 0 39 35 1 0 0 0 0 40 19 1 0 0 0 0 41 27 1 0 0 0 0 42 23 1 0 0 0 0 43 24 1 0 0 0 0 44 20 1 0 0 0 0 45 33 1 0 0 0 0 46 34 1 0 0 0 0 47 35 1 0 0 0 0 48 21 1 0 0 0 0 49 22 1 0 0 0 0 50 25 1 0 0 0 0 51 26 1 0 0 0 0 52 36 1 0 0 0 0 53 41 1 0 0 0 0 54 46 1 0 0 0 0 55 43 1 0 0 0 0 56 42 1 0 0 0 0 57 45 1 0 0 0 0 58 47 1 0 0 0 0 49 59 1 1 0 0 0 48 60 1 6 0 0 0 61 40 1 0 0 0 0 62 44 1 0 0 0 0 64 28 1 0 0 0 0 40 65 1 1 0 0 0 66 50 2 0 0 0 0 67 51 2 0 0 0 0 68 53 2 0 0 0 0 69 63 2 0 0 0 0 70 63 1 0 0 0 0 71 29 1 0 0 0 0 71 63 1 0 0 0 0 72 36 1 4 0 0 0 72 54 2 0 0 0 0 45 73 1 1 0 0 0 73 52 2 0 0 0 0 41 74 1 1 0 0 0 74 57 2 0 0 0 0 42 75 1 1 0 0 0 75 55 2 0 0 0 0 43 76 1 1 0 0 0 76 59 2 0 0 0 0 44 77 1 1 0 0 0 77 60 2 0 0 0 0 46 78 1 6 0 0 0 78 58 2 0 0 0 0 47 79 1 6 0 0 0 79 56 2 0 0 0 0 80 30 1 0 0 0 0 80 48 1 0 0 0 0 80 61 1 0 0 0 0 81 31 1 0 0 0 0 81 49 1 0 0 0 0 81 62 1 0 0 0 0 82 50 1 0 0 0 0 83 51 1 0 0 0 0 52 84 1 4 0 0 0 85 53 1 0 0 0 0 86 54 1 0 0 0 0 55 87 1 4 0 0 0 56 88 1 4 0 0 0 57 89 1 4 0 0 0 58 90 1 4 0 0 0 59 91 1 4 0 0 0 60 92 1 4 0 0 0 93 61 2 0 0 0 0 94 62 2 0 0 0 0 95 3 1 0 0 0 0 95 32 1 0 0 0 0 40 96 1 1 0 0 0 41 97 1 1 0 0 0 42 98 1 1 0 0 0 43 99 1 1 0 0 0 44100 1 1 0 0 0 45101 1 1 0 0 0 46102 1 6 0 0 0 47103 1 6 0 0 0 48104 1 1 0 0 0 49105 1 6 0 0 0 M END > CHEM028689 > chemdb > [H][C@](N)(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=NCC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCSC)C(O)=N > InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1 > ADNPLDHMAVUMIW-CUZNLEPHSA-N > C63H98N18O13S > 1347.65 > 1346.728146462 > 29 > 193 > 144.4963425213647 > 0 > 19 > 0 > 0 > (2S)-2-({[(2S)-1-[(2S)-6-amino-2-({[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-3-(C-hydroxycarbonimidoyl)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}propyl]pentanediimidic acid > 1.19 > 2.1357877877533626 > -4.49 > 1 > 4 > 3 > 3.4260131288358564 > 2.9858622088228404 > 12.025117894824255 > 547.5200000000004 > 399.1246999999999 > 42 > 0 > 4.40e-02 g/l > substance P > 0 > Crofelemer > 148465-45-6 $$$$