446186 -OEChem-12201914003D 72 77 0 1 0 0 0 0 0999 V2000 -1.8829 4.1107 -0.6201 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7806 3.2837 -1.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 6.4734 0.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -0.0906 1.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -4.9367 0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1876 -2.4567 -0.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 2.1179 -0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 1.0602 0.1597 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 1.9556 0.8633 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 0.0427 -1.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -0.4438 0.4381 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -1.2212 -1.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 2.3512 0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0653 3.5115 0.1199 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9721 2.6734 -0.5639 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1045 4.6769 -0.0966 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7768 5.4202 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 0.9355 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 2.6941 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3019 -0.0692 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 0.8534 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -0.2772 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 -1.3346 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -1.0058 -1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 -1.3011 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -2.5562 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 -1.5870 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 -3.7443 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9252 -2.4892 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 -1.2931 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2746 -3.7107 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2987 -0.7601 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7135 -1.5716 1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -0.5058 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9594 -0.4738 -1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 -1.3212 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9560 -0.7917 1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5565 0.0273 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9061 0.0554 -2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2023 0.3054 -2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 -4.8984 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 -3.7085 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7728 2.4065 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7970 3.6691 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 2.3248 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 5.3839 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 5.8479 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 4.7644 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 0.9839 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 4.0621 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 3.6443 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 6.9313 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1767 -1.7825 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 0.2750 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8300 -0.3709 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -2.5309 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 -2.4270 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -1.9490 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7209 -4.6676 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -1.9815 2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 -0.6302 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -1.5372 3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9631 -0.6039 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5753 0.2311 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 0.2763 -3.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9385 0.7184 -2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 -5.9334 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -4.4911 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3341 -4.3709 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2356 -4.2184 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9153 -4.3407 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7870 -3.4949 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 50 1 0 0 0 0 3 17 1 0 0 0 0 3 52 1 0 0 0 0 4 20 2 0 0 0 0 5 28 1 0 0 0 0 5 41 1 0 0 0 0 6 29 1 0 0 0 0 6 42 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 49 1 0 0 0 0 9 19 2 0 0 0 0 9 21 1 0 0 0 0 10 18 2 0 0 0 0 10 24 1 0 0 0 0 11 22 1 0 0 0 0 11 27 1 0 0 0 0 11 54 1 0 0 0 0 12 22 1 0 0 0 0 12 24 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 53 1 0 0 0 0 25 29 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 36 1 0 0 0 0 33 60 1 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 40 1 0 0 0 0 38 64 1 0 0 0 0 39 40 2 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > DB03331 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OARVXDFNTLYMCJ-JVUUKAHWSA-N/SDF?record_type=3d > [H]N(CC1=CC=CC2=CC=CC=C12)C1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3N([H])C(=O)C3=CC(OC)=CC(OC)=C3)C2=NC=N1 > InChI=1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24-,26-,30-/m1/s1 > OARVXDFNTLYMCJ-JVUUKAHWSA-N > C30H30N6O6 > 570.5958 > 570.222682722 > 10 > 72 > 0.0049951649123715445 > 60.07214346683122 > 1 > 4 > 0 > 0 > N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-{[(naphthalen-1-yl)methyl]amino}-9H-purin-9-yl)oxolan-3-yl]-3,5-dimethoxybenzamide > 2.62 > 2.1754867969999996 > -4.50 > 1 > 0 > 6 > 0 > 14.186324320976357 > 13.298191424967282 > 3.723806393492955 > 152.88 > 154.44999999999996 > 9 > 0 > 1.82e-02 g/l > N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide > 0 $$$$