53363151 -OEChem-03072210173D 66 70 0 0 0 0 0 0 0999 V2000 3.4500 -1.0885 -0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 1.3186 1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 1.2822 -0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 4.1656 0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0364 0.0780 -0.3434 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 -3.5091 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -1.7437 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -4.0194 0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2739 -0.6643 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 -0.0801 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9893 0.3407 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8075 0.6774 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1044 0.0555 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 -1.1359 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 -1.6352 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 -0.8700 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 -2.9844 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 -1.4823 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 0.5847 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -2.8426 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 -3.5788 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7395 0.1066 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9243 -3.0632 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 2.3913 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 2.6778 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5158 -1.3529 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 0.9992 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 3.3069 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8647 0.6667 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1356 2.9087 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 3.4251 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0618 2.0500 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5390 -2.2838 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 4.8294 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 4.0764 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1603 -3.6065 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7831 -0.5246 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0490 -1.7245 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6122 0.8070 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7846 -0.7839 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7112 -0.4861 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2993 1.2065 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 0.0555 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5169 0.9784 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -1.1088 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 -2.0717 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 -3.5939 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.8694 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 1.0301 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 0.6700 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 -4.6361 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 -4.5172 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 3.0221 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 2.8599 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 0.6093 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 3.9127 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 2.7207 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6077 0.0358 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3044 3.9817 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 3.4247 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 2.4562 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5870 -2.0162 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 5.8243 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 4.9752 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 4.0669 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9015 -4.3987 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 28 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 23 1 0 0 0 0 7 26 2 0 0 0 0 8 23 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 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 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 2 0 0 0 0 17 47 1 0 0 0 0 18 20 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 33 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 35 2 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 36 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > DBMET03435 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HWPAUBMGDYJWHS-OWOJBTEDSA-N/SDF?record_type=3d > O=C1CCCN1CCOC1=CC=C2NC3=NC=CC(=N3)C3=CC(COC\C=C\COCC1=C2)=CC=C3 > InChI=1S/C28H30N4O4/c33-27-7-4-12-32(27)13-16-36-26-9-8-24-18-23(26)20-35-15-2-1-14-34-19-21-5-3-6-22(17-21)25-10-11-29-28(30-24)31-25/h1-3,5-6,8-11,17-18H,4,7,12-16,19-20H2,(H,29,30,31)/b2-1+ > HWPAUBMGDYJWHS-OWOJBTEDSA-N > C28H30N4O4 > 486.572 > 486.226705462 > 7 > 66 > 1.026217691890886 > 52.531717631560134 > 1 > 1 > 0 > 0 > 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 > 4.17 > 3.623637702000001 > -3.95 > 0 > 0 > 5 > 0 > 14.096319075841047 > 2.2027652160157287 > 85.81 > 139.05130000000003 > 4 > 1 > 5.50e-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 $$$$