44599207 -OEChem-10051722453D 72 75 0 0 0 0 0 0 0999 V2000 -4.5778 3.2265 0.0986 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0668 2.4456 -1.2801 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5615 2.6992 0.8162 F 0 0 0 0 0 0 0 0 0 0 0 0 10.7925 2.1381 -1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0557 2.5582 0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 -0.6476 0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 -0.3267 0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 -0.8443 0.4378 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4017 -0.0026 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3378 -0.4350 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7584 -0.7287 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2669 0.3096 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8055 -0.2382 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2284 -0.5304 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1536 -0.9515 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9696 -0.6125 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8240 -0.0026 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9406 -0.1853 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7629 -1.5723 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0770 0.9076 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6608 1.7737 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 -1.3503 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4648 -1.4693 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 -0.8238 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 0.7167 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 -1.6601 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 -0.5672 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5635 2.2911 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 -1.6786 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -0.4655 2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -0.6257 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 -0.9542 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 -1.4808 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -0.7718 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3119 1.0391 2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -0.7445 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -0.4361 -1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6256 1.0522 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1162 0.1427 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1809 -1.4902 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1289 -0.3577 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5607 -1.8046 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9925 -0.1486 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4453 -0.6125 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0157 0.8335 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4052 0.5245 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4647 -1.1089 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2854 -1.6518 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3644 -0.2807 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 -0.8243 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 0.8460 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1932 -0.7360 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0799 -2.0361 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1164 -2.3127 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 -2.0799 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1169 -2.3365 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 1.5604 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7680 -2.6662 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 -2.0935 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 -0.9754 2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -0.8096 3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -0.2087 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0364 3.0710 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 -1.7684 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 -1.7630 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 -0.0251 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 1.5778 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 1.2613 3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9813 1.4394 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 -0.0770 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 0.3554 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -1.3376 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 4 63 1 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 36 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 23 56 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 34 1 0 0 0 0 29 33 2 0 0 0 0 29 59 1 0 0 0 0 30 35 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > DB12371 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KIHYPELVXPAIDH-HNSNBQBZSA-N/SDF?record_type=3d > CCC1=CC(=CC=C1CN1CC(C1)C(O)=O)C(\C)=N\OCC1=CC=C(C2CCCCC2)C(=C1)C(F)(F)F > InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+ > KIHYPELVXPAIDH-HNSNBQBZSA-N > C29H35F3N2O3 > 516.605 > 516.259977484 > 5 > 72 > 55.99021521658327 > 1 > 1 > 0 > 0 > 1-({4-[(1E)-1-({[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy}imino)ethyl]-2-ethylphenyl}methyl)azetidine-3-carboxylic acid > 5.85 > 4.307383410625583 > -6.21 > 1 > 4 > 0 > 3.3263010851255315 > 8.497438543028188 > 62.13000000000001 > 138.5995 > 10 > 0 > 3.20e-04 g/l > 1-({4-[(1E)-1-({[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy}imino)ethyl]-2-ethylphenyl}methyl)azetidine-3-carboxylic acid > 0 $$$$