11987832 -OEChem-10051721133D 63 67 0 0 0 0 0 0 0999 V2000 -2.0181 -3.1654 1.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 2.2537 -0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -2.2155 0.7974 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4251 -1.7584 0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 -1.1178 -0.4059 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 0.0730 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 1.7466 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 2.8062 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 2.4110 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9369 0.7153 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 3.8235 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 3.4303 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 4.4731 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -0.6567 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 1.0862 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 -0.0846 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4438 -2.5118 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 -1.5617 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 2.3182 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -0.0657 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 -3.4440 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -2.8117 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 1.1676 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 2.3436 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 -1.2052 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 -3.6736 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 1.2195 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4484 -2.0784 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 -3.3098 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 -0.0224 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 1.0335 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 0.1855 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 -1.4043 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 1.2351 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 2.3135 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 3.3522 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 2.9177 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 1.6437 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 3.3250 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 4.5956 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 3.9273 2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 2.9103 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 5.0863 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 5.1480 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 -2.6289 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -2.7656 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 3.2595 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 -0.9910 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -4.4812 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -3.3985 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 3.3019 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 -0.2679 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 -4.6233 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3617 -1.7980 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2208 -3.9815 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 -0.7155 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4887 0.9155 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 2.0585 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 0.9393 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4257 0.0113 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1686 1.1956 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8724 -0.5178 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 -3.0960 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 27 2 0 0 0 0 3 33 1 0 0 0 0 3 63 1 0 0 0 0 4 33 2 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 18 25 2 0 0 0 0 19 24 2 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > DB08031 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LNQWELVSNCYKDU-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)(NC(=O)C1=CC=C2C(=C1)N1CCOC3=C(C=CC=C3)C1=C2C1CCCCC1)C(O)=O > InChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32) > LNQWELVSNCYKDU-UHFFFAOYSA-N > C27H30N2O4 > 446.5381 > 446.220557458 > 4 > 63 > -0.9993887774324256 > 49.99760814314212 > 1 > 2 > 0 > 1 > 2-({18-cyclohexyl-8-oxa-11-azatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(18),2(7),3,5,12,14,16-heptaen-14-yl}formamido)-2-methylpropanoic acid > 5.17 > 5.202533191000001 > -5.68 > 0 > -1 > 5 > -1 > 15.229940274648241 > 3.7864705295754604 > -1.3918574235868515 > 80.56 > 127.00759999999997 > 4 > 0 > 9.43e-04 g/l > biotin > 0 $$$$