443154 -OEChem-03252415333D 69 74 0 1 0 0 0 0 0999 V2000 5.3806 0.2782 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3091 -1.6901 -1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1225 0.9249 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5385 -2.2092 -0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7282 -1.7790 0.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1565 -3.1799 0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2677 0.9284 1.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 3.3521 0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9261 -1.0931 -0.5493 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9731 3.1312 0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 2.7166 -1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2891 1.4950 -0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 -1.4053 -0.3877 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 0.1182 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 1.0203 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 2.1724 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 -0.1292 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6862 -1.0415 0.3508 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7236 -0.1848 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4370 -1.1919 0.9314 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4436 -1.8624 -0.0180 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6813 1.2048 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5575 0.3054 0.6460 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3195 0.9904 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 -1.0817 -0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1802 -0.7019 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 2.1325 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 0.9465 0.5348 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9537 -0.2615 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8226 -1.4684 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0310 1.8048 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 -1.4412 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 2.2799 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9961 -0.4162 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -0.3580 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -1.6035 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 -2.6693 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 2.3379 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9920 -2.4130 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 -2.7584 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5314 2.8003 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 2.7733 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 2.8040 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1477 -1.3741 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8806 -1.9651 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1425 0.4645 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 -1.1295 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -1.7786 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6439 0.9870 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9502 -0.5997 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9134 -1.9921 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1672 2.1173 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1517 2.6891 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 2.2149 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 3.0414 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 0.5254 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -3.5904 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9512 -3.2737 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9551 -1.9099 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9785 -2.8055 3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3955 -1.9264 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -3.7359 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3356 -1.3258 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0020 -3.6562 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7591 0.7950 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 3.7567 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 2.0996 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 2.9570 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0505 4.0497 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 25 1 0 0 0 0 2 36 1 0 0 0 0 3 31 1 0 0 0 0 3 34 1 0 0 0 0 4 18 1 0 0 0 0 4 61 1 0 0 0 0 5 20 1 0 0 0 0 5 63 1 0 0 0 0 6 21 1 0 0 0 0 6 64 1 0 0 0 0 7 23 1 0 0 0 0 7 65 1 0 0 0 0 8 27 2 0 0 0 0 9 34 2 0 0 0 0 10 38 1 0 0 0 0 10 69 1 0 0 0 0 11 38 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 19 2 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 26 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 17 26 1 0 0 0 0 18 30 1 0 0 0 0 18 34 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 23 28 1 0 0 0 0 23 46 1 0 0 0 0 24 29 1 0 0 0 0 24 33 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 28 38 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 29 35 1 0 0 0 0 30 39 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 37 1 0 0 0 0 33 41 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 35 36 2 0 0 0 0 35 56 1 0 0 0 0 36 40 1 0 0 0 0 37 40 2 0 0 0 0 37 57 1 0 0 0 0 39 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 40 62 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > DBMET03116 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SSJQVDUAKDRWTA-CAYKMONMSA-N/SDF?record_type=3d > CCC1=C2C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O > InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1 > SSJQVDUAKDRWTA-CAYKMONMSA-N > C28H28N2O11 > 568.5287 > 568.169309748 > 11 > 69 > 1.5931423635180804 > 57.41587311025796 > 0 > 5 > 0 > 0 > (2S,3S,4S,5R,6S)-6-{[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > -1.3546518903357652 > 0 > -1 > 6 > -1 > 11.59270639896684 > 3.150242882028698 > 4.311988337737346 > 196.18 > 138.1274 > 5 > 0 > (2S,3S,4S,5R,6S)-6-{[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$