6450821 -OEChem-10051722523D 57 59 0 1 0 0 0 0 0999 V2000 -0.7041 -0.3371 -0.6151 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7189 -2.7547 -0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 -0.5643 -2.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7230 1.7924 -1.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3266 2.6266 -0.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2464 -2.2565 2.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0398 -3.1155 0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 1.9153 0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0013 0.4594 -0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8300 -1.8712 -0.4211 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 0.5853 -0.4895 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9177 -0.8010 -0.2602 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 1.0015 0.4957 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3305 -0.3078 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 1.2130 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6659 2.1965 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 -0.4185 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 0.0884 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 0.6593 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 0.3074 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4481 -1.7790 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 0.9820 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5472 -0.7894 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 0.2857 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 0.9693 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 1.6467 2.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 0.4589 -1.2209 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3669 0.0545 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6065 -0.8193 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0689 -0.9377 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6303 1.7308 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8119 -2.2212 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 0.9188 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9416 -0.3805 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 -1.1599 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 1.2807 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 2.1749 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 3.1030 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 2.3884 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 0.0260 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -0.8859 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 2.6912 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5853 1.2806 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 1.4453 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 0.9116 3.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 2.3865 2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 2.1677 3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5845 0.4311 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4879 -0.8978 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9790 -1.6885 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 1.0722 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4361 -1.6651 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4534 0.0516 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2005 -0.8956 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7379 -0.1041 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2270 2.6237 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7441 -3.0790 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 21 2 0 0 0 0 3 28 2 0 0 0 0 4 31 1 0 0 0 0 4 56 1 0 0 0 0 5 31 2 0 0 0 0 6 32 1 0 0 0 0 6 57 1 0 0 0 0 7 32 2 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 42 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 43 1 0 0 0 0 10 21 1 0 0 0 0 10 23 2 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 51 1 0 0 0 0 12 23 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 22 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > DB12757 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QXOPTIPQEVJERB-JQWIXIFHSA-N/SDF?record_type=3d > CC1=C(CC[C@@H]2CNC3=C(C2)C(=O)NC(N)=N3)SC(=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O > InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1 > QXOPTIPQEVJERB-JQWIXIFHSA-N > C20H25N5O6S > 463.51 > 463.152554719 > 9 > 57 > 47.72169366638673 > 1 > 6 > 0 > 1 > (2S)-2-[(5-{2-[(6S)-2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}-4-methylthiophen-2-yl)formamido]pentanedioic acid > -0.01 > 1.2270740183333324 > -4.09 > 1 > 3 > -2 > 4.461430605494356 > 3.7666864166965404 > 0.9627493402461859 > 183.20999999999998 > 124.06739999999995 > 9 > 0 > 3.75e-02 g/l > (2S)-2-[(5-{2-[(6S)-2-amino-4-oxo-3H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}-4-methylthiophen-2-yl)formamido]pentanedioic acid > 0 $$$$