5288382 -OEChem-11101914203D 80 81 0 1 0 0 0 0 0999 V2000 -1.1998 3.2686 -2.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 4.0160 -2.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 0.4736 1.7956 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6230 0.5975 1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 -1.8427 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -0.4198 1.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8483 -2.0423 0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 2.3162 1.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 -4.5124 -1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -2.4557 -0.2416 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 2.3601 2.8477 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 3.3177 -0.8415 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0783 2.3564 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 2.6720 0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0351 3.0541 -1.0729 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4484 1.6195 -1.4999 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9946 1.6472 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 4.0821 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 1.5012 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 1.2033 -2.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 0.2604 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 0.8051 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 -0.0384 0.5575 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5056 -0.1934 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 -0.6621 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 4.1533 -3.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -1.5453 0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2411 0.8812 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 -1.8886 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7226 -1.5665 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5358 -2.3256 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 -2.3850 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -3.2419 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 1.7619 2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 -3.6582 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 1.3293 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1618 -3.2188 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 -3.8284 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -3.5853 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 -4.2663 -2.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 4.3424 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 2.3003 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1045 1.3687 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 2.6297 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 3.2958 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 0.9090 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9048 2.0321 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 1.5867 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 4.8498 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 4.2652 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 4.2236 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 2.0789 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 0.1828 -3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 1.1976 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 1.8531 -3.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 4.8778 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 0.0319 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 3.6901 -3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 5.1364 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4691 4.3581 -3.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 -1.8080 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 -0.1042 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 1.2307 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5412 1.5677 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7444 -3.2190 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -2.2296 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 -1.8781 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 -3.7150 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9613 1.6468 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7986 0.7326 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3060 2.2331 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 -3.5704 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -3.8379 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2254 -3.3349 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -3.6853 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -5.2747 -2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 -4.2825 -3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 -3.5827 -3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1934 1.8594 3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2658 3.3216 3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 56 1 0 0 0 0 3 23 1 0 0 0 0 3 34 1 0 0 0 0 4 24 1 0 0 0 0 4 36 1 0 0 0 0 5 27 1 0 0 0 0 5 37 1 0 0 0 0 6 25 2 0 0 0 0 7 30 2 0 0 0 0 8 34 2 0 0 0 0 9 35 2 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 67 1 0 0 0 0 11 34 1 0 0 0 0 11 79 1 0 0 0 0 11 80 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 2 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 65 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 39 1 0 0 0 0 33 68 1 0 0 0 0 35 38 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > DB02424 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QTQAWLPCGQOSGP-KSRBKZBZSA-N/SDF?record_type=3d > CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O > InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1 > QTQAWLPCGQOSGP-KSRBKZBZSA-N > C29H40N2O9 > 560.6359 > 560.273380888 > 8 > 80 > 58.64392702225099 > 1 > 3 > 0 > 0 > (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate > 2.54 > 2.151194674666667 > -4.95 > 0 > 2 > 0 > 13.920655055826852 > 12.766905844720577 > -3.277105571624244 > 163.48 > 152.67929999999996 > 5 > 0 > 6.34e-03 g/l > [(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid > 0 $$$$