Mrv1718004201811242D 74 75 0 0 0 0 999 V2000 -3.0480 3.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0480 2.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 2.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 1.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 2.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 1.4446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 1.8571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5965 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 2.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 3.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 2.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 3.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 3.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 4.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 0.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 1.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 1.4446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7399 1.8571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0255 0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 2.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 0.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -0.6178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4544 -1.0303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0255 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -0.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -1.8553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -2.2678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3110 -3.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -1.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -3.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -4.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -3.0928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -1.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -2.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -1.8553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4531 -2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 -0.6178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 0.2071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 -3.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 -1.8553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -1.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -0.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -2.1914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1916 -2.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -3.2525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -3.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 -2.7000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3739 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 -1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 -1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0296 -1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -2.4019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5461 -3.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 -2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1689 -2.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2119 -1.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 4.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 4.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 3.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1688 -0.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 -1.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 0.0185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6059 -0.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 2.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 19 20 1 0 0 0 0 33 38 1 0 0 0 0 11 12 2 0 0 0 0 39 38 1 0 0 0 0 19 21 1 0 0 0 0 39 40 1 6 0 0 0 8 7 1 0 0 0 0 39 41 1 0 0 0 0 20 22 1 6 0 0 0 41 42 1 0 0 0 0 12 13 1 0 0 0 0 42 43 1 0 0 0 0 20 23 1 0 0 0 0 43 44 1 0 0 0 0 5 6 2 0 0 0 0 44 45 1 0 0 0 0 21 24 2 0 0 0 0 40 46 2 0 0 0 0 13 14 2 0 0 0 0 40 47 1 0 0 0 0 47 48 1 0 0 0 0 21 25 1 0 0 0 0 8 9 1 0 0 0 0 26 25 1 0 0 0 0 48 49 1 0 0 0 0 49 57 1 0 0 0 0 57 50 1 0 0 0 0 50 47 1 0 0 0 0 14 15 1 0 0 0 0 50 51 1 6 0 0 0 26 27 1 0 0 0 0 51 52 1 0 0 0 0 45 5 1 0 0 0 0 51 53 2 0 0 0 0 26 28 1 0 0 0 0 54 52 1 6 0 0 0 15 16 2 0 0 0 0 54 55 1 0 0 0 0 28 29 2 0 0 0 0 54 56 1 0 0 0 0 16 11 1 0 0 0 0 28 30 1 0 0 0 0 56 58 1 0 0 0 0 8 10 1 6 0 0 0 58 59 1 0 0 0 0 31 30 1 0 0 0 0 55 60 1 0 0 0 0 9 17 2 0 0 0 0 55 61 2 0 0 0 0 31 32 1 1 0 0 0 60 62 1 0 0 0 0 5 7 1 0 0 0 0 62 63 1 0 0 0 0 31 33 1 0 0 0 0 63 64 1 0 0 0 0 9 18 1 0 0 0 0 63 65 2 0 0 0 0 32 34 1 0 0 0 0 14 66 1 0 0 0 0 10 11 1 0 0 0 0 66 67 1 0 0 0 0 34 35 2 0 0 0 0 67 68 1 0 0 0 0 19 18 1 0 0 0 0 23 69 1 0 0 0 0 34 36 1 0 0 0 0 27 70 1 1 0 0 0 27 71 1 0 0 0 0 33 37 2 0 0 0 0 59 72 1 0 0 0 0 26 73 1 6 0 0 0 19 74 1 6 0 0 0 M END > DBSALT002637 > drugbank > CC(O)=O.[H][C@]1(NC(=O)[C@@]([H])(NC(=O)[C@@H](CC2=CC=C(OCC)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)[C@@H](C)CC)[C@@H](C)O > InChI=1S/C43H67N11O12S2.C2H4O2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2;1-2(3)4/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63);1H3,(H,3,4)/t23-,24+,27-,28+,29-,30-,31-,35-,36-;/m0./s1 > SVDWBHHCPXTODI-QIWYXCRTSA-N > C45H71N11O14S2 > 1054.25 > 1053.462338358 > 13 > 143 > 101.50321988518877 > 0 > 11 > 0 > 0 > (2S)-5-amino-2-{[(2S)-1-[(4R,7S,10S,13S,16R)-13-[(2S)-butan-2-yl]-7-(carbamoylmethyl)-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)pentanamide; acetic acid > -0.17 > -4.606656255666666 > -4.28 > 1 > 3 > 1 > 11.692123352171171 > 11.276109084848953 > 9.593455727344125 > 365.67 > 250.62370000000007 > 18 > 0 > 5.17e-02 g/l > acetic acid; atosiban > 0 > DBSALT002637 > Atosiban acetate > DB09059 > Atosiban > 914453-95-5 > 0P5DNO7CEF $$$$