10219 -OEChem-10061700213D 75 79 0 1 0 0 0 0 0999 V2000 3.8868 -3.4617 0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2789 -2.8525 -0.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3354 -0.9109 -2.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 -1.7050 -0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 2.4946 -0.3848 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.6933 0.5049 2.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 1.9220 0.3785 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3600 3.2534 -0.2879 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4263 1.2481 0.3652 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9792 0.8238 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 3.5868 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 1.4640 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 2.8831 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 4.4180 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 0.1392 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 0.1986 0.7402 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0012 1.8533 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6805 0.4447 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 -0.2856 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 5.6877 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 -1.1843 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -0.5773 3.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6175 -0.5715 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 -0.7316 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 -0.6758 2.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -2.1874 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 -1.8829 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 -0.3754 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4148 -1.1921 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9551 -0.8466 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8242 -1.2483 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 -3.8226 1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 -3.5488 -1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 -2.1237 -3.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1188 -0.7382 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0965 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 3.1311 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 1.4539 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 -0.0747 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 0.5529 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 4.4820 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 3.8101 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 1.2943 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 2.2447 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 3.8587 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 2.9697 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 4.1999 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 4.5895 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -0.6375 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 1.9267 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0511 2.0795 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 1.3677 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 6.1242 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 5.5182 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 6.4426 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 -1.4517 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9586 -0.3753 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -1.5239 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 -0.3332 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 0.1932 3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 -1.5728 3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0149 -0.0877 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0940 -1.5137 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 -4.8676 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3771 -3.7233 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -3.2020 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9869 -4.2905 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 -4.0679 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 -2.8557 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 -2.9669 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 -2.0223 -4.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 -2.3087 -3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0482 -1.2555 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9106 0.0068 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2443 -0.2472 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 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 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 17 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 20 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 28 2 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 28 30 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 31 2 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 M END > DB13393 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AUVVAXYIELKVAI-CKBKHPSWSA-N/SDF?record_type=3d > [H][C@]1(C[C@@]2([H])C[C@]3([H])N(CCC4=CC(OC)=C(OC)C=C34)C[C@]2([H])CC)NCCC2=CC(OC)=C(OC)C=C12 > InChI=1S/C29H40N2O4/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/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 > AUVVAXYIELKVAI-CKBKHPSWSA-N > C29H40N2O4 > 480.649 > 480.298807776 > 6 > 75 > 54.91788855198844 > 1 > 1 > 0 > 0 > (1R)-1-{[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline > 4.18 > 4.488257155000001 > -5.23 > 1 > 5 > 2 > 9.108974099165897 > 52.19000000000001 > 139.7507 > 7 > 1 > 2.82e-03 g/l > emetine > 0 $$$$