11526696 -OEChem-10051722413D 78 81 0 1 0 0 0 0 0999 V2000 5.9257 -2.4599 -2.7564 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 -3.5264 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 1.9384 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -1.5253 -0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2052 2.7104 2.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 -0.9217 -0.7461 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -2.2711 1.3358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -0.5251 1.6723 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 1.9219 1.8815 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1617 -3.1227 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 -3.0546 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 -4.2238 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3197 -2.1838 -0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9092 -2.7408 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 0.0067 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8315 1.3562 -1.2759 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2010 -2.6547 1.5007 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8049 -1.4017 2.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0124 2.3245 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -3.0393 2.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 -1.5415 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 0.6823 1.1988 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6278 2.3092 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 3.4584 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 0.5630 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 4.2898 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 1.8600 1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 4.2831 1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0444 1.5566 -2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 2.9517 2.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 3.8543 -1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 -0.2468 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 1.9598 -2.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 3.1109 -2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 -1.6211 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 0.3918 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -2.3711 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -0.3581 -1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3719 -1.7396 -1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -3.3247 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2411 -3.2184 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0822 -2.3677 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8034 -4.3068 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -5.1730 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8068 -2.0222 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 -1.0969 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 0.1593 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 -0.3918 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 1.2246 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -3.5459 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 -0.7787 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 -2.0376 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -0.7258 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7276 3.2944 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8683 1.9383 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3244 2.5110 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -3.9141 3.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 -3.2922 2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 -2.2476 3.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 -0.5984 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 0.8414 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 0.1260 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 1.5538 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 5.3241 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 3.9917 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 4.5963 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 5.0424 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 0.6370 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 3.1072 3.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 2.5640 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 1.1960 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 4.7484 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 1.3690 -3.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 3.4252 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0164 -2.1240 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 1.4667 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -3.4465 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 0.1331 -2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 21 2 0 0 0 0 5 27 2 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 46 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 60 1 0 0 0 0 9 27 1 0 0 0 0 9 30 1 0 0 0 0 9 71 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 24 26 1 0 0 0 0 24 31 2 0 0 0 0 25 32 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 34 1 0 0 0 0 31 72 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 34 2 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 35 37 1 0 0 0 0 35 75 1 0 0 0 0 36 38 2 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 39 1 0 0 0 0 38 78 1 0 0 0 0 M END > DB12128 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WGYPAJVJMXQXTR-ABNZCKJZSA-N/SDF?record_type=3d > C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC2=CC=C(F)C=C2)C(=O)NCCCC2=CC=CC=C2O1 > InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1 > WGYPAJVJMXQXTR-ABNZCKJZSA-N > C30H39FN4O4 > 538.664 > 538.295533915 > 5 > 78 > 58.53469825213986 > 1 > 3 > 0 > 0 > (2R,5S,8R,11R)-5-cyclopropyl-11-[(4-fluorophenyl)methyl]-2,7,8-trimethyl-3,4,5,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-2H-1,4,7,10,13-benzoxatetrazacyclooctadecine-6,9,12-trione > 2.86 > 3.1891200276666667 > -4.81 > 0 > 4 > 0 > 14.02220922027028 > 11.144033049696171 > 6.270874141497784 > 99.77000000000001 > 146.39270000000002 > 3 > 0 > 8.34e-03 g/l > (2R,5S,8R,11R)-5-cyclopropyl-11-[(4-fluorophenyl)methyl]-2,7,8-trimethyl-3,4,5,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetrazacyclooctadecine-6,9,12-trione > 0 $$$$