137553866 -OEChem-07311913463D 64 67 0 1 0 0 0 0 0999 V2000 3.2794 0.7662 1.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 -0.3453 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 2.7832 -2.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 2.0686 -2.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4863 0.8411 -0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6025 -0.0420 1.9678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -2.2138 1.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8308 0.6937 3.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 1.0798 -1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 -2.0519 -0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 -0.4491 -3.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 1.6590 -1.3494 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9238 1.9715 -0.8883 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2480 1.3835 -0.1435 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4045 0.8892 0.0582 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6046 0.3867 0.8159 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0477 -1.2641 -1.6175 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0158 -1.9338 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -0.4642 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 -1.1737 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 -1.0631 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -2.8895 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 -3.0467 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3222 0.3736 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 -2.1728 -2.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8648 0.7078 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9847 -3.5846 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 -2.1177 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 -2.9821 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 -0.0718 -1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 1.4018 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6415 2.4856 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4553 0.9599 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7066 3.1277 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5203 1.6018 2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1459 2.6857 1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 0.8230 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 2.9442 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 2.3237 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 1.2143 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 -0.6346 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 -0.5302 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8303 -0.0562 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9295 -1.1366 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9802 -3.3000 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -2.7399 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 -2.8899 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 -1.5783 -3.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 0.3556 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 1.4480 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 -4.3913 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 3.5512 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 2.3415 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2970 0.0082 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 -3.7186 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0916 -0.0560 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -2.9183 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3094 2.8376 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 0.1150 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 -1.3828 -3.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2971 0.2048 -3.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1941 3.9713 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8629 1.2573 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9753 3.1853 2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 52 1 0 0 0 0 4 13 1 0 0 0 0 4 53 1 0 0 0 0 5 14 1 0 0 0 0 5 54 1 0 0 0 0 6 24 1 0 0 0 0 6 56 1 0 0 0 0 7 28 1 0 0 0 0 7 57 1 0 0 0 0 8 24 2 0 0 0 0 9 30 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 30 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 24 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 26 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 28 2 0 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 31 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 29 55 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > DBMET02678 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VSZHKDAEFMNOJF-ZGXCYHSQSA-N/SDF?record_type=3d > CC(CCC1=CC=CC=C1)N1C=CC2=C1C(C(N)=O)=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=C2 > InChI=1S/C25H28N2O9/c1-12(7-8-13-5-3-2-4-6-13)27-10-9-14-11-15(28)21(16(17(14)27)23(26)32)35-25-20(31)18(29)19(30)22(36-25)24(33)34/h2-6,9-12,18-20,22,25,28-31H,7-8H2,1H3,(H2,26,32)(H,33,34)/t12?,18-,19-,20+,22-,25?/m0/s1 > VSZHKDAEFMNOJF-ZGXCYHSQSA-N > C25H28N2O9 > 500.504 > 500.17948049 > 9 > 64 > 49.43388250403502 > 0 > 6 > 0 > 0 > (2S,3S,4S,5R)-6-{[7-carbamoyl-5-hydroxy-1-(4-phenylbutan-2-yl)-1H-indol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 1.4656779823333332 > 1 > 4 > -1 > 8.800299775753034 > 3.0309393956386246 > -1.5163214669247769 > 184.7 > 125.48059999999998 > 8 > 0 > (1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl benzoate > 0 $$$$