sorbinicate CDK 0223171740 null 61 66 0 0 0 0 0 0 0 0999 V2000 0.0082 -6.3604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0082 -4.8619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7083 -6.7719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7226 -6.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7063 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -6.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -7.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -6.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -6.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -8.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -5.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -6.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -7.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -6.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -8.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -7.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -4.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -6.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -9.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -9.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -6.7719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -5.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -6.3604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -10.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -8.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -7.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -4.8865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -10.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -9.2469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -5.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -10.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -5.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 61 1 1 0 0 0 5 2 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 6 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 2 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 2 0 0 0 0 22 31 1 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 24 35 2 0 0 0 0 25 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 2 0 0 0 0 28 39 2 0 0 0 0 28 40 1 0 0 0 0 29 41 2 0 0 0 0 30 42 1 0 0 0 0 31 43 2 0 0 0 0 32 44 1 0 0 0 0 34 45 1 0 0 0 0 34 46 2 0 0 0 0 35 47 1 0 0 0 0 36 47 2 0 0 0 0 37 48 2 0 0 0 0 38 49 1 0 0 0 0 40 50 1 0 0 0 0 40 51 2 0 0 0 0 41 52 1 0 0 0 0 42 52 2 0 0 0 0 43 53 1 0 0 0 0 44 53 2 0 0 0 0 45 54 2 0 0 0 0 46 55 1 0 0 0 0 48 56 1 0 0 0 0 49 56 2 0 0 0 0 50 57 2 0 0 0 0 51 58 1 0 0 0 0 54 59 1 0 0 0 0 55 59 2 0 0 0 0 57 60 1 0 0 0 0 58 60 2 0 0 0 0 M END > CHEBI:135889 > sorbinicate > 2 > glucitol hexanicotinate > C42H32N6O12 > 812.738 > 812.20782 > 0 > [C@@]([C@@H]([C@H](OC(=O)C=1C=CC=NC1)COC(=O)C=2C=CC=NC2)OC(=O)C=3C=CC=NC3)([C@@H](OC(=O)C=4C=CC=NC4)COC(=O)C=5C=CC=NC5)(OC(=O)C=6C=CC=NC6)[H] > InChI=1S/C42H32N6O12/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28/h1-24,33-36H,25-26H2/t33-,34+,35-,36-/m1/s1 > IMRLNFKFNFLWQF-IYKITFJXSA-N > 6184-06-1 $$$$