9871419 -OEChem-06032013543D 64 68 0 1 0 0 0 0 0999 V2000 0.2885 1.9614 0.6647 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 2.9773 0.6788 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7172 2.6841 0.8443 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3646 1.1803 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8575 -2.4877 2.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 0.1325 2.8059 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0204 3.3296 -0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -2.3552 -1.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 -2.3343 -0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 -3.5421 -0.6714 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -3.5057 -0.9436 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 -0.3612 -0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -0.2190 0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 -1.7941 -0.1145 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5177 -1.7874 -1.2829 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7358 -2.6658 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 -2.0621 0.1978 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8492 -1.6626 1.6828 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3431 -0.9345 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 -0.1521 0.3853 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3265 -0.2104 1.6453 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3208 -0.6121 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 -1.6506 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -1.4931 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 -2.2578 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 0.6546 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7091 -0.7558 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0333 1.2243 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 1.7661 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5174 0.3556 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 0.2650 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9412 1.6166 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2237 2.6723 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 2.7709 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 4.2781 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 4.9747 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1178 -2.3172 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 -0.9445 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 -3.7347 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -2.3985 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 -2.9938 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 -1.7827 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9646 -1.3618 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -0.2909 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1575 -0.6185 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 0.4805 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -3.3135 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 0.7895 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1727 -1.7326 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 -2.1551 3.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 1.0253 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0098 0.7359 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 0.7313 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5950 0.2396 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2602 3.1893 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7264 2.7405 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 2.3725 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 2.5476 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1219 4.2526 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 4.6908 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 4.5073 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 4.7987 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 6.0548 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 4.6146 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 34 1 0 0 0 0 2 29 1 0 0 0 0 3 32 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 18 1 0 0 0 0 5 50 1 0 0 0 0 6 21 1 0 0 0 0 6 51 1 0 0 0 0 7 33 1 0 0 0 0 7 59 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 12 23 1 0 0 0 0 12 31 2 0 0 0 0 13 24 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 33 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 2 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > DB08816 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OEKWJQXRCDYSHL-FNOIDJSQSA-N/SDF?record_type=3d > CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1 > InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1 > OEKWJQXRCDYSHL-FNOIDJSQSA-N > C23H28F2N6O4S > 522.568 > 522.186080514 > 9 > 64 > 0.9387634540994394 > 51.30646870302088 > 1 > 4 > 0 > 0 > (1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol > 2.31 > 2.278667876 > -3.92 > 1 > 0 > 5 > 0 > 14.27929706252364 > 12.94024556309092 > 1.1087198294043967 > 138.44 > 142.1331999999999 > 10 > 0 > 6.30e-02 g/l > ticagrelor > 0 $$$$