Mrv1902 02211921462D 103106 0 0 0 0 999 V2000 -3.5822 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 4.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7256 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2965 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7256 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7256 1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0110 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4400 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4400 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1545 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1545 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5835 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5835 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8690 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4400 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7256 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7256 -0.8249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4400 -1.2374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1545 -0.8249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1545 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8690 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4400 -2.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2978 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2978 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 -2.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6760 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9308 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2280 0.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7379 -0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3789 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6337 -1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4408 -2.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9927 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 -2.0624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5835 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1545 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1545 -3.3000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.3339 -2.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5835 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 -3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5835 -4.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2978 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2978 -3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7059 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1349 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8494 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8494 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1349 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5637 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5637 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8494 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1349 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7059 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0079 2.1730 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.2783 2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9928 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6908 2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8658 3.6020 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1349 -0.8249 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1349 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3099 -0.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9599 -0.8249 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.3539 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 -2.8874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -6.6000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -1.3218 -6.6000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.3200 -6.6000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.6817 -6.6000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 11 1 1 0 0 0 13 12 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 6 0 0 0 17 19 1 1 0 0 0 15 20 1 1 0 0 0 21 18 1 6 0 0 0 26 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 20 1 6 0 0 0 32 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 31 34 1 6 0 0 0 30 35 1 6 0 0 0 24 36 1 1 0 0 0 25 37 1 1 0 0 0 39 40 1 0 0 0 0 33 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 44 42 2 0 0 0 0 42 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 44 48 1 0 0 0 0 34 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 6 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 50 54 1 0 0 0 0 59 54 1 0 0 0 0 55 54 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 19 60 2 0 0 0 0 19 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 81 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 77 85 1 0 0 0 0 77 78 1 0 0 0 0 78 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 2 0 0 0 0 86 89 1 0 0 0 0 83 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 2 0 0 0 0 90 93 1 0 0 0 0 80 94 1 0 0 0 0 94 95 2 0 0 0 0 94 96 2 0 0 0 0 94 97 1 0 0 0 0 23 98 1 1 0 0 0 26 38 1 6 0 0 0 29 39 1 6 0 0 0 49 99 1 1 0 0 0 M CHG 8 52 -1 89 -1 93 -1 97 -1 100 1 101 1 102 1 103 1 M END > DBSALT002408 > drugbank > [Na+].[Na+].[Na+].[Na+].[H][C@@](CC1CCCCC1)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2C[C@@H](C[C@H](NC(=O)C3=CC(=O)NC(=O)N3)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)NCCNC(=O)COCCOCC(=O)NC2=C3C(=CC(=C2)S([O-])(=O)=O)C=C(C=C3S([O-])(=O)=O)S([O-])(=O)=O)[C@@H]1OC(=O)C1=CC=CC=C1)C([O-])=O > InChI=1S/C58H74N6O31S3.4Na/c1-27-45(69)47(71)48(72)56(90-27)95-49-35(62-53(74)36-23-41(66)64-58(78)63-36)19-31(20-37(49)92-57-51(94-55(77)29-10-6-3-7-11-29)50(46(70)39(24-65)93-57)91-38(54(75)76)16-28-8-4-2-5-9-28)52(73)60-13-12-59-42(67)25-88-14-15-89-26-43(68)61-34-21-32(96(79,80)81)17-30-18-33(97(82,83)84)22-40(44(30)34)98(85,86)87;;;;/h3,6-7,10-11,17-18,21-23,27-28,31,35,37-39,45-51,56-57,65,69-72H,2,4-5,8-9,12-16,19-20,24-26H2,1H3,(H,59,67)(H,60,73)(H,61,68)(H,62,74)(H,75,76)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H2,63,64,66,78);;;;/q;4*+1/p-4/t27-,31+,35-,37+,38-,39+,45+,46-,47+,48-,49+,50-,51+,56-,57+;;;;/m0..../s1 > QQDCIMVGFXSAJH-DJFGCAFRSA-J > C58H70N6Na4O31S3 > 1535.35 > 1534.28384014 > 30 > 172 > 138.73031455774782 > 0 > 11 > 0 > 0 > tetrasodium (2S)-2-{[(2R,3R,4S,5S,6R)-3-(benzoyloxy)-2-{[(1R,2R,3S,5R)-3-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-amido)-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5-({2-[2-(2-{[(3,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]methoxy}ethoxy)acetamido]ethyl}carbamoyl)cyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3-cyclohexylpropanoate > 1.36 > -8.824348950448082 > -2.84 > 1 > 8 > -4 > -2.5359832568554888 > -3.1262118142249204 > -3.9475133605396437 > 578.3899999999999 > 335.84060000000017 > 30 > 0 > 2.20e+00 g/l > sandostatin lar > 0 > DBSALT002408 > Rivipansel sodium > DB12778 > Rivipansel > 1189037-60-2 > 11AEN6VWDN $$$$