24795069 -OEChem-10051722373D 68 70 0 1 0 0 0 0 0999 V2000 -2.6602 0.2754 -0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 2.5463 0.7072 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1078 0.8290 -0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 1.5828 1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 -2.3794 -0.0028 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.0445 2.7012 0.8603 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -2.0169 -0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8029 -1.0609 0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6963 -0.5936 0.4802 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7545 -2.9288 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 -0.0844 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 -2.5874 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 -3.3232 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -0.5402 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -2.8571 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2157 -1.4142 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4421 -1.9774 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 0.7869 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 -0.9384 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 -2.2103 -1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7463 -2.5626 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2491 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 1.3379 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.3893 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0743 2.1699 -0.0984 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4000 3.2725 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 2.6667 -2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 4.2892 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 3.4969 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 -0.1185 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 -1.9891 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 -1.1664 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 -0.6211 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -3.9148 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 -3.0727 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 0.9043 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 0.0867 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2565 -3.6730 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -2.4453 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 -4.3249 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 -3.4115 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -2.9749 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -3.4950 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 -0.9077 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 1.4765 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2282 -1.6600 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3034 -1.9220 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 -1.6086 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -3.2642 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8389 -2.3720 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6144 -2.1114 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7936 -3.6455 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6313 1.4988 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 3.8230 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5471 1.9313 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7446 3.2529 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 2.2132 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 1.9051 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 3.4435 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 3.8230 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 5.0809 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 4.7679 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 3.5367 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 4.4811 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 3.2487 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9933 0.4042 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7408 -0.4778 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2173 -0.9374 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 24 1 0 0 0 0 3 30 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 25 1 0 0 0 0 6 55 1 0 0 0 0 6 56 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 44 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 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > DB11915 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GEJDGVNQKABXKG-CFKGEZKQSA-N/SDF?record_type=3d > COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1 > InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1 > GEJDGVNQKABXKG-CFKGEZKQSA-N > C24H38N2O4 > 418.578 > 418.283157712 > 5 > 68 > 48.97427821511981 > 1 > 1 > 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-methylbutanoate > 3.63 > 3.645750237666666 > -4.04 > 1 > 3 > 2 > 8.410449984964268 > 74.02000000000001 > 118.3989 > 8 > 1 > 3.83e-02 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-methylbutanoate > 0 $$$$