10050566 -OEChem-10051719453D 61 64 0 1 0 0 0 0 0999 V2000 0.4033 -1.2232 -1.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 1.0388 1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 0.9104 -1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3932 1.5902 -0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 3.0008 -0.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4236 0.8888 2.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -2.6762 1.4888 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 -0.7496 0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -1.1840 0.1529 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6895 -1.7513 -1.2071 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6798 -3.2781 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -2.1077 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 -3.9887 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -4.0003 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 0.3393 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 0.1302 -1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4196 0.6715 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 0.5638 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 1.3150 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 0.3256 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 -0.3958 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 1.9130 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 0.0116 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 2.3205 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 1.3697 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4539 1.6267 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3610 0.6372 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 1.2878 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 1.7946 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0383 0.8234 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2115 0.4265 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8278 0.3623 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2294 -0.4809 1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8456 -0.5452 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0465 -0.9668 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 -0.2920 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 -1.3918 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 -3.5116 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -3.6984 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 -1.5196 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 -2.8843 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 -5.0319 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 -3.5567 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 -4.4754 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -4.6416 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 -2.0511 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 -1.3497 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6367 1.5805 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 -0.1502 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 -1.4618 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 2.6659 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 -0.7611 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 3.3846 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0035 2.1323 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 0.3772 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6758 0.6875 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7326 2.0374 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3974 -0.8184 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4817 -0.9235 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8390 -1.6735 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7109 0.4849 3.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 28 1 0 0 0 0 4 57 1 0 0 0 0 5 29 2 0 0 0 0 6 31 1 0 0 0 0 6 61 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 26 1 0 0 0 0 19 48 1 0 0 0 0 20 27 2 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > DB01940 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SQLYTJZXRRDERK-ISKFKSNPSA-N/SDF?record_type=3d > [H][C@]1(CNCCC[C@@]1([H])OC(=O)C1=CC=C(C=C1)C(=O)C1=CC=CC=C1O)NC(=O)C1=CC=C(O)C=C1 > InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24-/m1/s1 > SQLYTJZXRRDERK-ISKFKSNPSA-N > C27H26N2O6 > 474.5051 > 474.179086574 > 6 > 61 > 0.5399014865547261 > 50.55307440954517 > 1 > 4 > 0 > 0 > (3R,4R)-3-(4-hydroxybenzamido)azepan-4-yl 4-(2-hydroxybenzoyl)benzoate > 3.06 > 3.2745788020008497 > -5.08 > 1 > 1 > 4 > 0 > 8.462234179698157 > 7.135047186177904 > 9.63617101304464 > 124.96 > 130.29049999999995 > 7 > 1 > 3.95e-03 g/l > tetrahydrofolic acid > 0 $$$$