9426 -OEChem-05141817303D 75 79 0 1 0 0 0 0 0999 V2000 5.1809 -3.1661 -0.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3146 -2.0026 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3481 -2.0092 2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3927 -1.9206 0.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 2.2188 0.3107 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4178 1.4412 -1.9734 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 0.9899 -0.5427 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0087 2.3343 0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5290 0.9800 -0.5061 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2374 0.1659 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 3.0540 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 0.1633 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7199 2.9746 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 2.2000 1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 0.1642 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 0.9623 -0.5850 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8382 2.1824 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 0.7589 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8371 0.1695 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 3.5588 2.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 -1.1559 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 2.0872 -2.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 0.0156 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8976 0.2426 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 1.0522 -2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 -1.8843 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1683 -1.3017 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 -0.5807 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0808 -0.4758 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2072 -1.2829 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2336 -1.2360 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 -3.3532 -2.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3952 -2.7509 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9031 -1.3380 3.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4519 -3.2580 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 1.2210 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 2.9824 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 1.2565 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 -0.2075 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 -0.7189 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 3.3010 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 4.0165 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -0.1909 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 -0.7469 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 3.1836 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 3.9405 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 1.6869 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 1.6066 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 1.8350 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7919 2.6877 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 2.1685 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 0.6563 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 4.0436 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 4.2270 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 3.4473 3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 -1.6326 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 2.5357 -3.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 2.9055 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9164 0.4732 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5555 0.3636 -3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6987 1.5705 -2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 -0.6179 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8878 -0.4353 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 -2.8589 -3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 -2.9680 -2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 -4.4256 -2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3226 -2.0859 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6050 -3.5073 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3645 -3.2562 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9573 -2.0492 4.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2659 -0.4997 3.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9139 -0.9814 3.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3271 -3.2718 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4348 -3.6700 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6845 -3.8777 0.2968 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 > DBMET02103 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AUVVAXYIELKVAI-UHFFFAOYSA-N/SDF?record_type=3d > CCC1CN2CCC3=C(C=C(OC)C(OC)=C3)C2CC1CC1NCCC2=C1C=C(OC)C(OC)=C2 > 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 > AUVVAXYIELKVAI-UHFFFAOYSA-N > C29H40N2O4 > 480.649 > 480.298807776 > 6 > 75 > 55.615573257517056 > 1 > 1 > 0 > 0 > 1-({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 > 9.227171322795552 > 52.19000000000001 > 139.75069999999997 > 7 > 1 > 2.82e-03 g/l > 6',7',10,11-tetramethoxyemetan > 0 $$$$