156766559 -OEChem-09212318243D 75 79 0 0 0 0 0 0 0999 V2000 2.5862 -1.6629 0.0703 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3730 -3.0424 0.6097 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 -1.7995 2.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 -1.9872 -1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 -3.0282 0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 -4.3144 1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4204 -3.2421 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -0.4314 0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7108 -2.8770 1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 4.0265 -0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 4.1550 -0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 3.0833 -2.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -2.4773 -1.7475 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9058 -1.7861 -1.5747 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 2.5897 -0.2206 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 1.1484 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 0.6894 2.9296 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 -2.1470 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 -2.9850 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 -3.6273 -2.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5007 -3.5436 -2.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2095 -1.1367 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 -1.6205 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5522 -0.9536 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 -0.2413 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 -0.4834 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 0.1759 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 0.6534 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5052 -0.0001 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 1.5810 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 -1.0273 2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 1.2151 1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5864 1.2282 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8608 -0.2856 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 -0.4081 3.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 2.3444 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 2.3576 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 2.9160 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7359 0.6690 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8631 2.0525 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 3.2596 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2355 1.8631 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 4.1790 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 4.9211 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 -2.4080 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4536 -3.7556 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 -3.0375 -3.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -4.6515 -2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8503 -3.2650 -3.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 -4.4491 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 -0.2287 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 0.5085 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1741 -0.5345 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 0.1372 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8620 1.6402 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 1.8099 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 -1.9060 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 -1.7787 2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 0.8241 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2578 -1.2186 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 -0.7884 4.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 2.8275 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 -2.0141 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -3.2451 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9503 -5.1979 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 -3.9298 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 2.7960 2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 2.7844 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8056 0.4823 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4219 2.9664 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8987 2.6213 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 4.7518 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 3.2063 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 5.1469 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 5.8730 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 23 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 3 58 1 0 0 0 0 4 63 1 0 0 0 0 5 64 1 0 0 0 0 6 65 1 0 0 0 0 7 66 1 0 0 0 0 10 38 1 0 0 0 0 10 43 1 0 0 0 0 11 41 1 0 0 0 0 11 44 1 0 0 0 0 12 41 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 24 2 0 0 0 0 15 30 1 0 0 0 0 15 41 1 0 0 0 0 15 62 1 0 0 0 0 16 29 1 0 0 0 0 16 40 2 0 0 0 0 17 32 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 35 2 0 0 0 0 31 57 1 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 59 1 0 0 0 0 34 39 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 39 42 2 0 0 0 0 39 69 1 0 0 0 0 40 42 1 0 0 0 0 40 70 1 0 0 0 0 42 71 1 0 0 0 0 43 44 1 0 0 0 0 43 72 1 0 0 0 0 43 73 1 0 0 0 0 44 74 1 0 0 0 0 44 75 1 0 0 0 0 M END > DB18408 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AKZVACKATXEQQW-UHFFFAOYSA-N/SDF?record_type=3d > OC(CCCNC(=O)OCCOC1=CC2=NC=CC(C3=C4CCCN4N=C3C3=CC=CC=N3)=C2C=C1)(P(O)(O)=O)P(O)(O)=O > InChI=1S/C27H31N5O10P2/c33-26(30-12-4-10-27(34,43(35,36)37)44(38,39)40)42-16-15-41-18-7-8-19-20(9-13-29-22(19)17-18)24-23-6-3-14-32(23)31-25(24)21-5-1-2-11-28-21/h1-2,5,7-9,11,13,17,34H,3-4,6,10,12,14-16H2,(H,30,33)(H2,35,36,37)(H2,38,39,40) > AKZVACKATXEQQW-UHFFFAOYSA-N > C27H31N5O10P2 > 647.518 > 647.154616214 > 12 > 75 > 1.8003805173902485 > 62.88533168764187 > 0 > 6 > 0 > 0 > [1-hydroxy-1-phosphono-4-({[2-({4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-7-yl}oxy)ethoxy]carbonyl}amino)butyl]phosphonic acid > -3.59146392974884 > 1 > -2 > 5 > -3 > 1.4510969013013817 > 0.690905247976172 > 4.744824358756603 > 226.44999999999996 > 167.13170000000005 > 12 > 0 > 1-hydroxy-1-phosphono-4-({[2-({4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-7-yl}oxy)ethoxy]carbonyl}amino)butylphosphonic acid > 0 $$$$