137553861 -OEChem-07311913173D 69 71 0 1 0 0 0 0 0999 V2000 -4.3041 -0.4445 -1.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 0.8934 0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0665 0.3868 0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0237 2.4724 0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8821 -2.2364 0.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1465 -3.8112 -0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1631 -2.6864 -2.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 0.2913 -3.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3262 -3.4796 1.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -3.5643 1.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 2.4680 -0.4961 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 -2.0476 2.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6617 0.1394 0.5047 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9140 1.1988 -0.3036 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3985 -1.2535 -0.0722 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4348 0.8388 -0.4429 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9081 -1.4899 -0.2977 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6857 -2.6958 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 3.6710 -0.3461 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0702 3.3146 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 2.3657 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 1.2497 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 1.9772 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3662 1.9996 -1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9744 4.4109 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2229 0.7377 -2.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0553 2.3843 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 0.4789 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 2.7481 1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 0.8428 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 -0.3878 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 -0.9704 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -0.8437 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 -2.0084 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 -1.8817 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 -2.4641 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0105 -2.6038 1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3944 0.1874 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3728 1.2792 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9603 -1.3747 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 1.5745 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3556 -1.6358 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 4.3603 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3293 0.3790 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 4.2443 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 2.8819 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5399 3.1129 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8177 -3.1040 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 1.4537 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 2.8285 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 2.6712 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 1.8019 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 2.7711 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 3.7670 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 4.7909 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 5.2704 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2683 0.9675 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 2.9889 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 -0.4168 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 3.6357 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 0.2348 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0113 -4.6147 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5932 -0.6172 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -0.4124 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 1.0227 -3.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 -2.2285 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 -3.6564 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 -1.2582 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 -2.4189 3.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 44 1 0 0 0 0 4 14 1 0 0 0 0 4 47 1 0 0 0 0 5 15 1 0 0 0 0 5 48 1 0 0 0 0 6 18 1 0 0 0 0 6 62 1 0 0 0 0 7 18 2 0 0 0 0 8 26 1 0 0 0 0 8 65 1 0 0 0 0 9 36 1 0 0 0 0 9 67 1 0 0 0 0 10 37 2 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 11 51 1 0 0 0 0 12 37 1 0 0 0 0 12 68 1 0 0 0 0 12 69 1 0 0 0 0 13 14 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 17 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 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 63 1 0 0 0 0 33 35 2 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 M END > DBMET02672 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KCEJCVJALDWNQV-DAFDMZOXSA-N/SDF?record_type=3d > CC(CCC1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 > InChI=1S/C25H32N2O10/c1-12(27-11-18(29)14-6-9-17(28)16(10-14)23(26)33)2-3-13-4-7-15(8-5-13)36-25-21(32)19(30)20(31)22(37-25)24(34)35/h4-10,12,18-22,25,27-32H,2-3,11H2,1H3,(H2,26,33)(H,34,35)/t12?,18?,19-,20-,21+,22-,25?/m0/s1 > KCEJCVJALDWNQV-DAFDMZOXSA-N > C25H32N2O10 > 520.535 > 520.205695238 > 11 > 69 > 53.600001803554306 > 0 > 8 > 0 > 0 > (2S,3S,4S,5R)-6-[4-(3-{[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino}butyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid > -1.7542933787957826 > 1 > 3 > 0 > 8.049709420978866 > 2.9876670625703996 > 9.810115729027059 > 212.02999999999997 > 128.70789999999997 > 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 $$$$