21022 -OEChem-10061700333D 73 77 0 1 0 0 0 0 0999 V2000 3.9087 3.4690 -0.9227 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4178 2.8439 0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 1.6665 2.2845 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1266 1.7176 0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -2.4280 0.4299 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.7048 -1.1237 -1.8066 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 -1.1848 -0.2917 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0246 -0.7156 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 -1.8129 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -3.5005 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3385 -3.1104 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1194 -2.8452 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -0.0982 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -1.3102 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -1.8144 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 -0.3724 -0.5476 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7530 -0.4143 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 -4.2763 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 0.1649 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 1.2160 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7315 0.5861 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -0.3853 -2.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 0.2350 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -0.2778 -2.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 2.2025 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -4.7978 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 1.8894 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 0.6736 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4666 0.7451 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9810 1.1906 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8683 1.2203 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 4.3653 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6799 2.4384 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 3.0467 2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1446 0.7969 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4052 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 0.0732 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -0.2622 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -4.3489 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 -3.8466 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -2.9633 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 -3.8132 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -2.1257 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -0.7829 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 -1.8473 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1019 -2.0748 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 0.5238 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -4.0038 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 -5.0813 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 1.4835 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -2.0259 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 0.2792 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 0.6073 -3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 -0.9110 -3.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 0.3910 -3.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2279 -1.2625 -2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 -5.1427 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -4.0290 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 -5.6449 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 0.6811 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 0.7760 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 5.3332 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 3.9938 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 4.5014 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3244 3.3238 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5941 2.0986 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1669 1.6978 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0339 3.2594 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6465 3.6767 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4645 3.2746 3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2623 0.0142 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9094 0.3496 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0870 1.3447 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 32 1 0 0 0 0 2 27 1 0 0 0 0 2 33 1 0 0 0 0 3 30 1 0 0 0 0 3 34 1 0 0 0 0 4 31 1 0 0 0 0 4 35 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 21 2 0 0 0 0 18 26 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 28 2 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 27 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > DB13865 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XXLZPUYGHQWHRN-RPBOFIJWSA-N/SDF?record_type=3d > [H][C@@]12CC(C[C@H]3NCCC4=C3C=C(OC)C(OC)=C4)=C(CC)CN1CCC1=C2C=C(OC)C(OC)=C1 > InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1 > XXLZPUYGHQWHRN-RPBOFIJWSA-N > C29H38N2O4 > 478.633 > 478.283157712 > 6 > 73 > 55.349452661073606 > 1 > 1 > 0 > 0 > (1R)-1-{[(11bS)-3-ethyl-9,10-dimethoxy-1H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline > 3.73 > 4.116973579 > -4.79 > 1 > 5 > 2 > 9.038687531909153 > 52.190000000000005 > 140.25709999999998 > 7 > 1 > 7.80e-03 g/l > dehydroemetine > 0 $$$$