Mrv1902 02211921452D 99106 0 0 0 0 999 V2000 -3.5822 5.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 5.7749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 5.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 4.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 5.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7256 5.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 2.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 2.8874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 2.0624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2965 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7256 1.6499 0.0000 C 0 0 2 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 -5.0110 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 0.8249 0.0000 C 0 0 2 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 -3.5822 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4400 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1545 1.6499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1545 0.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 0.4124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5835 0.8249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5835 1.6499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8690 2.0624 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 -0.8250 0.0000 O 0 0 0 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 -6.4400 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1545 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1545 -0.8250 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 -2.0625 0.0000 O 0 0 0 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 -9.2978 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2978 2.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 2.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6760 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9308 -1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2280 0.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7379 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3789 -1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6337 -2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4408 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9927 -2.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 -2.8875 0.0000 C 0 0 1 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 -7.1545 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1545 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 -3.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5835 -4.1250 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 -7.8690 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5835 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2978 -5.3625 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 -3.5822 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 0.8249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 0.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 0.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 0.4124 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 0.8249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1349 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8494 0.4124 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 -0.8250 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 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5637 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8494 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1349 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 2.0624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7059 2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 2.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0079 1.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2783 2.0624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9928 2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6908 1.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8658 2.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1349 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1349 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3099 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9599 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3539 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 -3.7125 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 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 END > DB12778 > drugbank > [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/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)/t27-,31+,35-,37+,38-,39+,45+,46-,47+,48-,49+,50-,51+,56-,57+/m0/s1 > VXBNTHRZPJLRSS-PTCSXESPSA-N > C58H74N6O31S3 > 1447.42 > 1446.356063149 > 30 > 172 > 140.15225517450315 > 0 > 15 > 0 > 0 > (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-trisulfonaphthalen-1-yl)carbamoyl]methoxy}ethoxy)acetamido]ethyl}carbamoyl)cyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3-cyclohexylpropanoic acid > -1.05 > -8.824348950448082 > -2.67 > 1 > 8 > -4 > -2.5359832568554888 > -3.1262118142249204 > -3.9475133605396437 > 567.07 > 328.36860000000013 > 30 > 0 > 3.09e+00 g/l > sandostatin lar > 0 > DB12778 > DB12544 > investigational > Rivipansel > GMI-1070 > Rivipansel sodium $$$$