133082445 -OEChem-10051816453D 69 71 0 1 0 0 0 0 0999 V2000 -2.5247 -0.0230 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 2.6643 0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 1.1296 -0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 1.1985 1.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 2.4196 -1.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -2.4575 -0.0790 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.0175 2.1759 1.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -2.2590 -0.0685 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0338 -1.1550 0.6105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4937 -0.8514 0.5254 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3998 -3.1117 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 -0.2336 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 -2.9392 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 -3.3390 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -0.5283 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -2.7563 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 -1.3103 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1566 -2.3768 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 0.8052 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7089 -0.7375 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 -3.0733 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 -2.5338 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9688 0.9767 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 1.3638 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 0.5954 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0541 1.7830 0.1147 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4724 2.9696 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 3.9438 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 3.7408 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 3.6482 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1629 0.2713 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 -2.1781 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 -1.3156 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 -0.9373 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -3.3076 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4838 -4.0828 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 0.7381 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -0.0049 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 -4.0139 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 -2.8562 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8151 -4.3364 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 -3.4663 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 -2.8310 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -3.3510 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 -1.3248 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 1.4242 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -1.3910 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4920 -2.9393 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3136 -2.6595 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3569 -1.8599 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 -2.2871 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8428 -3.5611 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 -4.1485 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5713 1.0982 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4063 1.3423 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 2.6564 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1796 3.0633 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 4.3793 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 4.7636 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 3.4515 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2456 4.2665 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 4.4819 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 3.1565 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1334 4.6313 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8463 3.6315 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5356 3.4830 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0774 0.8621 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8692 -0.0615 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4088 -0.5651 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 63 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 26 1 0 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 53 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 57 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 M END > DBMET01447 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RPHPRWCGGJGIHI-WGQQHEPDSA-N/SDF?record_type=3d > COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)(C)O)[C@H](CC(C)C)CN3CCC2=C1 > InChI=1S/C24H38N2O5/c1-14(2)9-16-13-26-8-7-15-10-20(29-5)21(30-6)11-17(15)18(26)12-19(16)31-23(27)22(25)24(3,4)28/h10-11,14,16,18-19,22,28H,7-9,12-13,25H2,1-6H3/t16-,18-,19-,22-/m1/s1 > RPHPRWCGGJGIHI-WGQQHEPDSA-N > C24H38N2O5 > 434.577 > 434.278072332 > 6 > 69 > 49.91375266299438 > 1 > 2 > 0 > 1 > (2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl (2S)-2-amino-3-hydroxy-3-methylbutanoate > 2.78 > 2.4084967426666672 > -3.62 > 1 > 3 > 2 > 14.461525134090579 > 8.374154511900601 > 94.25000000000001 > 120.004 > 8 > 1 > 1.04e-01 g/l > (2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl (2S)-2-amino-3-hydroxy-3-methylbutanoate > 0 $$$$