6456014 -OEChem-10051722463D 59 63 0 1 0 0 0 0 0999 V2000 5.5028 1.7289 0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 -1.7179 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 3.1233 0.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8033 -0.0980 0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 1.0007 0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -2.2975 -0.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 2.1886 0.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 -0.0788 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 -0.3233 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 1.2608 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 0.1204 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 -0.3834 -0.3621 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3883 -1.0063 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 1.4141 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 -0.4937 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 -0.7886 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 1.9428 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 -0.3747 -1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 0.4937 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 2.3646 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9531 -1.8378 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 0.4113 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 -2.7106 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3085 1.2091 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -0.9143 -2.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 -2.3223 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 -4.0370 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8600 2.8658 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5444 -3.6560 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 -4.5127 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 3.5870 -1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9475 3.8418 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 2.0256 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 1.6007 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -1.8222 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 0.6360 -2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1214 -1.0102 -2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 0.0327 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 1.2441 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 2.9556 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 3.0592 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 0.4703 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 1.6840 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0383 -0.2344 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4237 -1.9001 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3248 -1.0233 -3.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 -1.7243 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1176 -1.6930 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 -4.7304 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 1.7233 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3279 2.1347 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5649 -4.0245 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 -5.5542 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1769 4.2723 -2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 4.1869 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 2.8989 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7553 3.3220 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3898 4.3442 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5489 4.6138 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 47 1 0 0 0 0 3 17 2 0 0 0 0 4 22 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 13 2 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 28 1 0 0 0 0 7 50 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 35 1 0 0 0 0 18 25 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 23 27 2 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > DB12459 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LNHWXBUNXOXMRL-VWLOTQADSA-N/SDF?record_type=3d > CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=CC=CC1=C3CCNC(C)C)C2=O > InChI=1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/t25-/m0/s1 > LNHWXBUNXOXMRL-VWLOTQADSA-N > C25H27N3O4 > 433.508 > 433.200156361 > 5 > 59 > 47.956470685611436 > 1 > 2 > 0 > 1 > (19S)-19-ethyl-19-hydroxy-10-{2-[(propan-2-yl)amino]ethyl}-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)-heptaene-14,18-dione > 2.68 > 1.6914409693431085 > -3.75 > 0 > 5 > 1 > 11.725570316976485 > 10.242473586561466 > 91.76 > 121.66290000000002 > 5 > 1 > 7.79e-02 g/l > (19S)-19-ethyl-19-hydroxy-10-[2-(isopropylamino)ethyl]-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)-heptaene-14,18-dione > 0 $$$$