65981 -OEChem-10051719253D 69 71 0 1 0 0 0 0 0999 V2000 0.6942 1.4795 0.9704 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 -1.4918 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8819 2.3214 -0.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6865 0.2382 -0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 0.9446 -1.5513 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 -0.7222 1.5011 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.0487 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 2.1489 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 2.2475 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 3.3527 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 3.5290 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 -0.8236 0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2554 -0.3164 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 -1.2020 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 -1.7918 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 -1.3971 2.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -0.6893 -3.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 -2.4502 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 0.0003 2.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -2.4245 3.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 -1.9426 -3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 -2.8231 -2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 0.4370 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 0.2635 2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 0.4689 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 -0.6137 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 1.7382 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -0.4234 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8514 1.9286 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5026 0.8479 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7789 1.0689 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 -2.1742 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8389 -2.7780 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 1.1467 -2.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 0.1427 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 2.3476 -2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 2.0054 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 2.3637 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5896 2.0662 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 3.2263 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0467 4.2589 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 4.3602 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 3.7839 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 0.1674 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9608 -2.7992 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -1.8787 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -1.4115 3.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 -0.0186 -3.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -1.5619 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 -3.1464 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2733 0.1032 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8873 0.2051 3.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 0.7769 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1565 -2.1883 4.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -2.4476 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 -3.4295 3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -2.2333 -4.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 -3.7979 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 -0.7189 2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 0.9880 3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 -1.6030 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 2.5861 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2772 2.9286 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 -2.9664 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1824 -1.4875 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4644 -1.9974 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5123 -3.4670 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 -3.3207 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7446 2.4616 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 28 1 0 0 0 0 2 32 1 0 0 0 0 3 31 1 0 0 0 0 3 69 1 0 0 0 0 4 31 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 6 49 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > DB00912 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FAEKWTJYAYMJKF-QHCPKHFHSA-N/SDF?record_type=3d > CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O > InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 > FAEKWTJYAYMJKF-QHCPKHFHSA-N > C27H36N2O4 > 452.5857 > 452.26750765 > 5 > 69 > -0.9929858657732772 > 51.48753881240638 > 1 > 2 > 0 > 0 > 2-ethoxy-4-({[(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl]carbamoyl}methyl)benzoic acid > 5.05 > 3.9468046507889123 > -5.19 > 1 > -1 > 3 > -1 > 14.252323986551145 > 3.675499424472851 > 4.818475457302638 > 78.87 > 131.8281 > 10 > 1 > 2.94e-03 g/l > tetrahydrofolic acid > 0 $$$$