132520872 -OEChem-03072210223D 69 73 0 0 0 0 0 0 0999 V2000 -3.4595 -1.6029 -1.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 1.1164 -0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 3.4919 1.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4506 -0.0900 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5195 -3.3460 0.4918 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -1.4986 0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -3.6386 0.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9167 0.3638 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3916 0.9520 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1504 0.8961 2.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1212 1.2794 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4059 -0.3146 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 -1.4050 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2252 -1.9980 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -1.2189 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 0.0945 -1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 -3.1980 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 3.4564 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 -1.6502 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 3.3486 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 2.4178 -1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 -2.8597 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -3.6220 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 3.6184 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 3.8323 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 2.7381 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 0.3714 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 1.3858 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -2.7968 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -1.0364 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 3.0756 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4492 0.7436 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6342 2.0837 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -1.8458 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -3.1442 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1822 1.1703 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4639 -0.4416 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8732 1.8464 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0819 0.6042 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9068 1.7521 2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6001 0.1224 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3973 2.3376 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0398 0.6877 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8386 0.6015 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 -0.6220 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 -2.3478 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9653 -1.1266 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 0.2747 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 0.0981 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -3.8201 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 3.3240 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 4.4616 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 -1.0197 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 4.0653 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4945 2.3629 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 2.5025 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 2.5819 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -4.5646 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 2.8963 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 4.6313 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 -4.3016 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 4.0151 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 4.7739 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0507 1.1209 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 4.1156 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 -0.0104 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3639 2.3543 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3918 -1.4919 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 -3.8487 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 22 1 0 0 0 0 5 29 1 0 0 0 0 5 61 1 0 0 0 0 6 29 1 0 0 0 0 6 30 2 0 0 0 0 7 29 2 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 23 2 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 2 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 32 2 0 0 0 0 28 64 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > DBMET03438 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UCAJAKZLIFHXQZ-UHFFFAOYSA-N/SDF?record_type=3d > C(CN1CCCC1)OC1=CC=C2NC3=NC=CC(=N3)C3=CC(COCCCCOCC1=C2)=CC=C3 > InChI=1S/C28H34N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h5-11,18-19H,1-4,12-17,20-21H2,(H,29,30,31) > UCAJAKZLIFHXQZ-UHFFFAOYSA-N > C28H34N4O3 > 474.605 > 474.263090971 > 7 > 69 > 0.9864461533848937 > 52.83895438011044 > 1 > 1 > 0 > 0 > 11-[2-(pyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.1^{2,6}.1^{8,12}]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaene > 4.69 > 4.625644603666666 > -4.09 > 0 > 1 > 5 > 1 > 14.096419586841769 > 8.857064351251323 > 68.74 > 138.6172 > 4 > 1 > 3.88e-02 g/l > 1-{2-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.1^{2,6}.1^{8,12}]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-11-yloxy]ethyl}pyrrolidin-2-one > 0 $$$$