51049992 -OEChem-05201910443D 70 74 0 1 0 0 0 0 0999 V2000 2.4558 -0.4432 0.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3505 0.2884 -3.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2876 2.1597 -2.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 -1.8039 0.2546 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4558 0.0735 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4192 -0.9532 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0252 0.3642 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 -0.9181 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5781 -2.1863 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1822 1.3399 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3554 -0.3936 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3084 1.5194 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3923 0.4276 -1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 -2.9937 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8778 2.2534 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1485 2.6082 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -2.6972 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7196 3.3549 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8458 3.5308 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -2.9336 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 -2.1852 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 -2.6585 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -1.9101 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -2.1467 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 -1.8496 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 -0.0033 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3953 0.8926 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8076 1.3709 0.1487 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0267 1.3629 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 -0.9215 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 1.8107 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 -0.4735 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6109 0.8440 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5079 1.0121 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9992 1.1923 -2.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0857 0.7146 2.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7882 0.3510 3.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4336 -1.2742 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9966 -0.4899 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 0.9419 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0384 0.9900 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 -1.4290 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2174 -0.6171 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 -2.8227 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0707 -2.7706 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 -1.2937 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1605 0.3147 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -3.7622 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 -3.4558 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0097 2.1236 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0200 2.7489 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5020 4.0847 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4877 4.3949 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 -3.3302 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 -2.0005 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -2.8452 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -1.5113 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -2.3544 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -2.2512 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8128 2.4681 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 2.0824 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -1.9955 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 2.8784 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 -1.2056 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6259 1.2603 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7107 -0.2477 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9626 0.5092 -4.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0786 0.1385 4.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4047 -0.5399 3.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4422 1.1639 3.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 35 1 0 0 0 0 2 67 1 0 0 0 0 3 35 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 47 1 0 0 0 0 14 17 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 55 1 0 0 0 0 22 24 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 36 3 0 0 0 0 36 37 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > DB15046 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FHRWHNJJQGSCQC-LJAQVGFWSA-N/SDF?record_type=3d > CC#C[C@@H](CC(O)=O)C1=CC=C(OCC2=CC=C(CN3CCC4(CC3)C=CC3=C4C=CC=C3)C=C2)C=C1 > InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1 > FHRWHNJJQGSCQC-LJAQVGFWSA-N > C33H33NO3 > 491.631 > 491.246043927 > 4 > 70 > 57.327254920915784 > 1 > 1 > 0 > 0 > (3S)-3-(4-{[4-({spiro[indene-1,4'-piperidin]-1'-yl}methyl)phenyl]methoxy}phenyl)hex-4-ynoic acid > 5.77 > 3.934081067220713 > -5.91 > 1 > 5 > 0 > 3.801969012304893 > 9.269016409363207 > 49.77 > 150.31339999999992 > 9 > 1 > 6.05e-04 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$