11364421 -OEChem-12152013053D 77 81 0 1 0 0 0 0 0999 V2000 -7.6269 -0.2899 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 -2.4786 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9122 3.0797 1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -0.8035 0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9404 1.3007 -0.0703 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 0.7404 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5701 0.0780 -0.9831 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -0.6648 0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 3.0998 -0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 2.2520 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 -1.8779 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -3.2188 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 -1.7312 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 -4.0941 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 -3.1365 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 -1.1030 -0.4055 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6305 0.4995 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4357 -1.3384 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4381 -0.0019 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5403 1.5530 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -1.4278 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 -1.7528 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -1.7740 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5045 -0.6732 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5096 -0.5537 -1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 0.5104 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 2.8324 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8637 2.4263 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 2.0218 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1498 1.2089 -1.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 -1.2469 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 1.3882 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -0.3439 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 1.8177 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 0.9516 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 0.0928 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -0.7733 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1646 3.4309 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -1.9402 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -3.1622 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 -3.6669 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0326 -1.4132 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -1.0250 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 -4.8085 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 -4.6725 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 -3.3387 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 -3.2535 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8730 -1.9787 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1188 -0.4365 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 -2.1206 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 -2.3620 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5225 -0.9290 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7310 -2.0663 -3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2052 -2.5966 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7091 -2.5422 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1228 -2.2052 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1070 -0.3141 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3246 -1.3644 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9202 -0.8917 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7088 0.1625 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3016 1.2905 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8858 0.9476 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 3.7205 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7845 3.0450 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6261 3.0135 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8993 2.0847 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 0.3358 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4118 1.9936 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9746 1.6497 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5721 0.8782 -2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 3.2384 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 1.2396 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 -0.2696 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 -1.7741 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 2.8307 2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.4008 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 4.4705 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 31 2 0 0 0 0 3 34 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 17 2 0 0 0 0 6 29 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 30 1 0 0 0 0 8 21 1 0 0 0 0 8 31 1 0 0 0 0 8 67 1 0 0 0 0 9 27 1 0 0 0 0 9 29 2 0 0 0 0 10 29 1 0 0 0 0 10 32 1 0 0 0 0 10 71 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 20 27 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 35 2 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 M END > DB16107 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XQVVPGYIWAGRNI-JOCHJYFZSA-N/SDF?record_type=3d > CC[C@H]1N(C2CCCC2)C2=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=NC=C2N(C)C1=O > InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 > XQVVPGYIWAGRNI-JOCHJYFZSA-N > C28H39N7O3 > 521.666 > 521.311438144 > 8 > 77 > 0.9779201831909268 > 58.87763002370657 > 1 > 2 > 0 > 0 > 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide > 3.56 > 3.0634938259999993 > -4.42 > 1 > 1 > 5 > 1 > 15.856501304086033 > 12.245625578449443 > 8.565268146478044 > 102.92999999999998 > 148.63689999999994 > 7 > 0 > 1.98e-02 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$