11627443 -OEChem-10051722433D 65 69 0 1 0 0 0 0 0999 V2000 3.2638 1.8364 1.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 3.9996 -0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 1.6588 -2.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 2.2347 -1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7925 0.4053 -0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2527 -0.6229 1.5684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 2.1390 1.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 -0.1572 0.4447 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5787 -0.0221 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -2.1057 1.0821 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 -0.9074 -0.3023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 -3.3206 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 -4.7001 0.8564 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 1.7032 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 1.9641 2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 2.6848 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 2.8464 0.2447 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3065 2.9869 -1.0847 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9613 1.6287 -1.2472 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3119 1.2779 0.1905 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1748 2.3698 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 -0.8531 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 -1.4565 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2749 -0.3787 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 -0.4815 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1693 0.5772 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 -1.8609 -1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 -1.0988 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 -0.8106 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 -2.2998 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9053 -0.1210 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -1.9364 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 -3.4396 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 -2.0802 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 -2.0030 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1758 0.3433 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 0.7411 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 1.1888 2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 2.5386 3.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 3.7414 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 2.4022 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 3.7760 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6823 3.2570 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 0.9314 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 2.2734 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 1.7291 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 0.0327 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 -1.7242 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -2.3800 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -1.2464 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 0.1220 -2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 -0.9594 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 0.4022 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6284 1.5014 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0345 0.8522 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 4.8448 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 -2.8517 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 -1.5533 -2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 2.0122 -2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4034 -0.2952 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -5.5131 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -4.7921 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4892 -0.6981 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3493 0.9089 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7604 0.7956 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 56 1 0 0 0 0 3 19 1 0 0 0 0 3 59 1 0 0 0 0 4 21 2 0 0 0 0 5 31 1 0 0 0 0 5 36 1 0 0 0 0 6 31 2 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 45 1 0 0 0 0 8 20 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 31 1 0 0 0 0 10 29 2 0 0 0 0 10 30 1 0 0 0 0 11 28 2 0 0 0 0 11 34 1 0 0 0 0 12 33 1 0 0 0 0 12 34 2 0 0 0 0 13 33 1 0 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 14 15 1 0 0 0 0 14 16 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 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 46 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 32 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 32 35 3 0 0 0 0 34 35 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > DB12295 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SQJXTUJMBYVDBB-RQXXJAGISA-N/SDF?record_type=3d > COC(=O)N1CCC(CC#CC2=NC(N)=C3N=CN([C@@H]4O[C@@H]([C@@H](O)[C@H]4O)C(=O)NC4CC4)C3=N2)CC1 > InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1 > SQJXTUJMBYVDBB-RQXXJAGISA-N > C23H29N7O6 > 499.528 > 499.217931682 > 9 > 65 > 52.11614025092286 > 1 > 4 > 0 > 0 > methyl 4-(3-{6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-2-yl}prop-2-yn-1-yl)piperidine-1-carboxylate > 0.65 > -0.0067832056666659035 > -3.20 > 1 > 5 > 0 > 13.71613917466031 > 12.38887968461254 > 2.9674180509516126 > 177.95 > 123.49739999999997 > 7 > 1 > 3.18e-01 g/l > methyl 4-(3-{6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl}prop-2-yn-1-yl)piperidine-1-carboxylate > 0 $$$$