56644522 -OEChem-12152013183D 61 65 0 0 0 0 0 0 0999 V2000 6.2124 -0.4526 0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 -1.5395 0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7425 -3.7506 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6152 1.8758 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4264 1.3849 0.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 2.6275 -0.6333 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 2.3344 -0.7125 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7192 0.5545 0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6424 -3.4119 -0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 0.5945 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 2.6099 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5189 0.7601 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9204 2.7112 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2399 2.0635 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7763 1.4883 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 3.3367 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 0.9773 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 3.5239 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 1.1643 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 2.4377 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 1.7923 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 1.4775 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 0.1941 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -0.2796 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6235 1.6222 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -1.8862 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1770 0.4229 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -2.4738 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 -2.8229 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 -1.6479 2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 -2.5845 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 -1.9970 2.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 -3.8278 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -4.4124 -2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -4.8672 -2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 -0.1448 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 0.2077 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 3.6264 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 2.0917 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8928 -0.2325 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4635 1.3583 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8775 3.3723 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5951 3.1775 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4612 1.9212 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 2.1057 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1676 0.4949 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 4.1933 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 -0.0226 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 4.5205 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 0.3045 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 3.5818 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 2.4868 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1903 0.0522 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -2.6569 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 -1.1907 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 -2.8244 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -1.8098 3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 -3.5486 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -4.4648 -2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -5.2904 -3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4062 -4.8343 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 33 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 51 1 0 0 0 0 7 21 2 0 0 0 0 7 22 1 0 0 0 0 8 21 1 0 0 0 0 8 24 2 0 0 0 0 9 29 1 0 0 0 0 9 33 1 0 0 0 0 9 58 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 48 1 0 0 0 0 18 20 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > DB16299 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LZMJNVRJMFMYQS-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC1)C1=CC=C(NC2=NC(OC3=CC=CC(NC(=O)C=C)=C3)=C3OC=CC3=N2)C=C1 > InChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) > LZMJNVRJMFMYQS-UHFFFAOYSA-N > C26H26N6O3 > 470.533 > 470.206638721 > 6 > 61 > 0.9008123285517138 > 51.2650212166532 > 1 > 2 > 0 > 0 > N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}furo[3,2-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide > 4.54 > 4.7573325046666675 > -3.61 > 1 > 1 > 5 > 1 > 14.47005344251939 > 13.86751873816073 > 7.958256836705242 > 95.75999999999999 > 136.16729999999998 > 7 > 1 > 1.15e-01 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$