3005573 -OEChem-10051719173D 57 59 0 0 0 0 0 0 0999 V2000 6.0363 -2.1792 -0.2876 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 1.6280 -0.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9179 0.5480 0.4936 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.3496 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -0.9525 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 0.6816 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 -1.4117 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 1.4282 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 -2.0708 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 0.9183 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 0.7630 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -1.6628 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 1.3157 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 1.2364 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4914 1.0813 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 1.9762 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 1.8205 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -2.6518 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 -2.4956 1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9290 0.9796 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 1.2283 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 2.9803 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 2.8245 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -3.7024 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -3.5464 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 3.4043 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 -4.1497 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2148 0.3267 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4674 -0.6676 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0791 -0.6741 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 -2.3254 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 0.8648 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 0.5810 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -2.4588 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 -0.7686 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 1.4421 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 1.1431 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 1.6514 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 1.3771 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -2.3106 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.0337 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2565 1.9098 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 0.2442 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 2.0198 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 0.3055 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 3.4314 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 3.1549 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -4.1715 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -3.8946 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 4.1859 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 -4.9674 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9724 0.0617 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1759 -0.4707 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5654 1.2432 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6708 -0.4626 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1375 -1.4435 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2812 -1.0925 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 25 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > DB00539 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XFCLJVABOIYOMF-QPLCGJKRSA-N/SDF?record_type=3d > CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 > InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25- > XFCLJVABOIYOMF-QPLCGJKRSA-N > C26H28ClNO > 405.96 > 405.18594223 > 2 > 57 > 0.9830844394385749 > 46.48963981320896 > 1 > 0 > 0 > 0 > (2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine > 5.65 > 6.269135194999999 > -6.00 > 1 > 1 > 3 > 1 > 8.764304427648634 > 12.47 > 133.41050000000004 > 9 > 0 > 4.09e-04 g/l > tetrahydrofolic acid > 1 $$$$