5326966 -OEChem-10051720383D 81 85 0 1 0 0 0 0 0999 V2000 -12.5156 2.5590 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9480 -0.2772 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2412 0.9216 -1.1181 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -0.6552 0.3534 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2005 1.3139 -0.9285 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2272 -0.9963 0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2868 -2.0965 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6342 -1.5331 -2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3864 -0.0307 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9804 -0.8056 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1805 0.0391 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8718 -1.0791 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 -0.3883 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0005 -0.7433 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -1.2365 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 -2.2459 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0661 -2.9042 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4051 -2.2318 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -0.5379 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3560 -0.7629 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1352 -0.0424 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -1.4114 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6759 0.8236 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -0.6931 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 0.0040 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 -1.5783 1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -0.8485 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 -1.7469 1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 -1.0521 1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9508 1.4036 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7005 1.6852 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5727 1.7723 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1347 2.0256 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8570 2.1774 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1827 3.4170 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 3.5672 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0960 4.1878 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3132 -1.4941 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3642 -2.6795 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0646 -2.8194 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8483 -0.8455 -2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6741 -2.3441 -3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0610 -0.1882 -3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7894 -1.5459 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7244 -0.0380 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0759 -1.2666 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7869 -2.0531 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3114 -0.1465 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 0.5649 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 -1.4933 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -2.1813 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9991 -2.6229 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0516 -2.5655 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8361 -2.8294 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1198 -3.9714 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2060 -2.7424 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6410 -2.3120 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0161 0.3842 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -0.2388 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3544 -0.6935 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2591 -0.2556 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 -1.6747 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -2.3485 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0395 0.7532 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 -0.4098 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 0.2334 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8124 0.9437 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 -1.8816 2.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 -2.4938 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 -0.5258 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 0.0558 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 -2.6576 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 -2.0609 2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3363 -1.7358 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 -0.1753 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 -1.2679 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9205 2.3254 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 1.7243 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0846 3.9268 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 4.1621 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1635 5.2716 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 2 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 45 1 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 3 67 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 4 76 1 0 0 0 0 5 21 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 25 2 0 0 0 0 15 19 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 22 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 31 2 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 28 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 29 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 32 1 0 0 0 0 31 77 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 78 1 0 0 0 0 35 37 1 0 0 0 0 35 79 1 0 0 0 0 36 37 2 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 M END > DB04614 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ROTFGKJJMRTWBD-HHHXNRCGSA-N/SDF?record_type=3d > O=C1NC2=C(C=C1)[C@@H](CCC2)NCCCCCCCCCCNC1=C2CCCCC2=NC2=CC=CC=C12 > InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m1/s1 > ROTFGKJJMRTWBD-HHHXNRCGSA-N > C32H44N4O > 500.718 > 500.35151205 > 4 > 81 > 1.9848979652648566 > 61.12217634008 > 0 > 3 > 0 > 0 > (5R)-5-({10-[(1,2,3,4-tetrahydroacridin-9-yl)amino]decyl}amino)-1,2,5,6,7,8-hexahydroquinolin-2-one > 6.89 > 5.87592139419977 > -5.82 > 1 > 2 > 5 > 2 > 11.334501820374326 > 9.94170638989199 > 66.05000000000001 > 155.79529999999994 > 13 > 0 > 7.51e-04 g/l > biotin > 0 $$$$