137553860 -OEChem-07311913073D 68 70 0 1 0 0 0 0 0999 V2000 0.1359 2.8655 0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 0.7706 0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 3.2298 -3.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 2.0074 -1.9671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 2.7496 -1.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 3.3757 0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 4.2080 2.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7159 -0.9900 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8066 -3.5225 -1.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 -0.7513 2.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 -1.8263 -2.7158 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 2.5415 -1.9975 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9846 2.7079 -1.2764 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4848 3.1461 -1.1643 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9025 2.1844 0.1575 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4245 2.6712 0.2845 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3136 0.1686 1.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5425 -1.0947 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -1.9500 2.8246 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7547 -0.1454 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 3.5039 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 -2.4975 1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 -1.5299 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 -1.6341 3.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 -1.0633 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 0.4836 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3793 -1.3524 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 -2.0696 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 0.1946 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4116 -0.7235 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1473 -2.7940 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -1.8447 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 -2.3127 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8219 -3.2935 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 -2.3443 -2.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 -3.0686 -2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 1.4890 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 3.7711 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 4.2415 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 2.4431 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 1.6242 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 0.8599 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 -1.6508 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 -1.7343 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.7324 3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -0.2403 3.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 4.1647 -3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8417 2.1393 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 3.2355 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 -3.4142 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 -2.8217 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 -1.2687 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 -0.5829 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 -0.7841 3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 -1.3830 4.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -2.4983 4.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -1.5509 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 1.2014 2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 3.9167 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 0.6927 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5501 -2.9776 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -1.2829 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7407 -3.8579 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 -2.1696 -3.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2867 -0.4611 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8410 -3.4577 -3.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6944 -0.8406 -2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0046 -2.4502 -3.4888 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 17 1 0 0 0 0 3 12 1 0 0 0 0 3 47 1 0 0 0 0 4 13 1 0 0 0 0 4 48 1 0 0 0 0 5 14 1 0 0 0 0 5 49 1 0 0 0 0 6 21 1 0 0 0 0 6 59 1 0 0 0 0 7 21 2 0 0 0 0 8 30 1 0 0 0 0 8 65 1 0 0 0 0 9 33 2 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 46 1 0 0 0 0 11 33 1 0 0 0 0 11 67 1 0 0 0 0 11 68 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 21 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 33 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 34 1 0 0 0 0 31 61 1 0 0 0 0 32 35 2 0 0 0 0 32 62 1 0 0 0 0 34 36 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 66 1 0 0 0 0 M END > DBMET02669 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VIYRNFMUCGLARY-KPYAUVIUSA-N/SDF?record_type=3d > CC(CCC1=CC=CC=C1)NCC(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(C(N)=O)=C(O)C=C1 > InChI=1S/C25H32N2O9/c1-13(7-8-14-5-3-2-4-6-14)27-12-18(15-9-10-17(28)16(11-15)23(26)32)35-25-21(31)19(29)20(30)22(36-25)24(33)34/h2-6,9-11,13,18-22,25,27-31H,7-8,12H2,1H3,(H2,26,32)(H,33,34)/t13?,18?,19-,20-,21+,22-,25?/m0/s1 > VIYRNFMUCGLARY-KPYAUVIUSA-N > C25H32N2O9 > 504.536 > 504.210780618 > 10 > 68 > 52.01776967267301 > 0 > 7 > 0 > 0 > (2S,3S,4S,5R)-6-[1-(3-carbamoyl-4-hydroxyphenyl)-2-[(4-phenylbutan-2-yl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid > -0.9525800799906018 > 1 > 3 > 0 > 8.049685141784902 > 2.9007887528026632 > 9.721789643172185 > 191.79999999999998 > 126.99589999999998 > 11 > 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 $$$$