9868980 -OEChem-10051722463D 68 70 0 0 0 0 0 0 0999 V2000 -0.7936 0.2585 -3.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -2.4415 0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 1.1866 -0.9961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -4.3951 2.2806 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -1.2152 -1.3531 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 -0.7939 -1.0997 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 -1.8561 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 -1.8617 -1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 -1.7230 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9159 -0.5650 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 -1.1209 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 -0.0706 -2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 0.8905 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 0.5132 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 -1.2948 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0472 0.9616 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -2.7750 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -2.5250 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 2.0766 1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 1.6288 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 2.6973 1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 1.5201 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 2.2538 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7158 -1.4815 -2.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 -3.5431 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 -3.4262 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 1.6773 1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 2.8674 -1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 3.2361 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9487 1.9294 2.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 2.3097 1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 1.8859 2.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 2.5685 2.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.6269 3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 -1.6791 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 -2.9505 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5369 -0.8593 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9117 -1.0188 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 -1.0038 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4353 1.2629 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 1.3075 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -1.0250 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -2.9281 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 1.7478 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 3.2980 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8041 3.4125 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 2.5676 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1194 -0.5820 -2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 -2.1675 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 -1.9766 -2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -4.0273 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.1324 2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7172 0.9502 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 3.6269 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3731 4.2816 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2969 1.5089 3.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 1.2677 2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2918 2.9112 3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 3.2158 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3435 -3.0553 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5305 0.3353 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 -4.3471 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 3.4809 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 2.8485 3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 1.9056 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 0.0098 2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 -0.0072 3.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 0.8754 4.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 1 0 0 0 0 2 60 1 0 0 0 0 3 22 1 0 0 0 0 3 61 1 0 0 0 0 4 25 1 0 0 0 0 4 62 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 42 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 22 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 25 2 0 0 0 0 17 43 1 0 0 0 0 18 26 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 44 1 0 0 0 0 21 27 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 28 2 0 0 0 0 23 29 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 51 1 0 0 0 0 27 31 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > DB12420 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SALVHVNECODMJP-GNUCVDFRSA-N/SDF?record_type=3d > CC(C)=CCC\C(C)=C\CC\C(C)=C\CN1C2=CC(O)=CC(O)=C2NC2=C(C=CC=C2O)C1=O > InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+ > SALVHVNECODMJP-GNUCVDFRSA-N > C28H34N2O4 > 462.59 > 462.251857583 > 5 > 68 > 53.246193699686195 > 1 > 4 > 0 > 0 > 4,6,15-trihydroxy-9-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one > 5.67 > 7.465855324333333 > -5.06 > 1 > 3 > 0 > 9.51721792388673 > 8.881813940460892 > 0.7338203770002378 > 93.03 > 139.8017 > 8 > 0 > 4.00e-03 g/l > 4,6,15-trihydroxy-9-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one > 0 $$$$