216466 -OEChem-10051722483D 62 65 0 0 0 0 0 0 0999 V2000 -8.4121 1.9709 0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3989 -0.3004 0.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 2.9551 -0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 -0.9087 -0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 1.0927 -0.1624 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 -1.1231 -0.2904 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 -1.1633 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3329 1.0351 -0.3392 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -0.3915 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 -0.2134 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 0.2756 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 -1.7904 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 0.4385 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 0.3720 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -1.6903 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 0.5374 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6279 -0.4877 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -0.1198 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2921 0.8742 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 0.8398 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -0.5224 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7953 0.7640 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 1.7353 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5085 -0.3935 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 -2.6178 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5462 1.8451 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 -3.2723 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 2.0932 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -4.7903 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3498 2.9560 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 -0.2853 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 1.2932 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 -2.3036 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 -2.4175 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 1.4608 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 -0.0049 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.1573 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7178 1.4229 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 -2.1628 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -2.2781 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 1.5966 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 0.1291 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 -0.9941 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9222 -1.1192 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9891 1.3853 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0710 1.5090 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 2.0030 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -2.9854 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 -2.8983 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3876 1.8825 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 1.3500 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 2.8055 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -2.9918 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3428 -2.8942 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 1.1359 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 2.5797 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 -5.1066 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -5.2181 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -5.2040 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1493 2.4795 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 3.1082 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1467 3.9377 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 47 1 0 0 0 0 6 18 2 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > DB12569 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZWTVVWUOTJRXKM-UHFFFAOYSA-N/SDF?record_type=3d > CCCN1C2=C(NC(=N2)C23CCC(CCC(O)=O)(CC2)CC3)C(=O)N(CCC)C1=O > InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28) > ZWTVVWUOTJRXKM-UHFFFAOYSA-N > C22H32N4O4 > 416.522 > 416.242355526 > 5 > 62 > 47.373437919656624 > 1 > 2 > 0 > 1 > 3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]octan-1-yl]propanoic acid > 2.74 > 3.4741561709999997 > -3.55 > 1 > 4 > -1 > 7.864144101277945 > 4.133173823825239 > -0.690070524143345 > 106.60000000000001 > 111.71249999999998 > 8 > 1 > 1.18e-01 g/l > 3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[2.2.2]octan-1-yl]propanoic acid > 0 $$$$