54746 -OEChem-10051719103D 70 73 0 1 0 0 0 0 0999 V2000 -2.6269 1.7846 0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 -2.0275 -2.3778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 2.4402 -0.2463 N 0 0 1 0 0 0 0 0 0 0 0 0 5.7494 -1.4082 1.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 -0.1880 -0.9181 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 0.0050 -3.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 -0.6148 2.3193 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6161 -0.0634 -0.3681 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1288 1.2819 0.3113 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1014 -0.2093 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 1.0399 -0.6610 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6916 1.4546 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 2.3016 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -1.2639 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -1.0260 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 0.2088 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 3.7230 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 0.9245 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -2.0287 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -2.6010 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6578 -0.0506 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 -3.3593 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 -3.6218 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 4.8766 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -0.6876 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -0.8308 -2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 -1.1445 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 5.7514 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -1.6427 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -0.4768 -4.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1112 0.5529 2.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8104 -1.1432 3.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 -1.9568 -4.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 0.0076 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 1.2092 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -0.3878 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -1.0935 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 1.1723 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.2724 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 1.6873 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 2.3043 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 3.1443 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 3.7465 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 3.8857 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 -2.8760 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5012 0.5950 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5711 -1.8784 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -4.1543 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 -4.6482 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 5.0091 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 0.1334 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 -1.5085 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -0.3744 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -1.9765 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 6.5690 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 5.6678 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 -2.5110 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -1.9988 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 1.0098 -2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -0.2788 -4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 0.1012 -5.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4113 1.0971 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 0.2884 3.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9008 1.2758 3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5137 -1.4663 4.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2617 -1.9968 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5969 -0.3867 3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -2.2627 -5.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 -2.1889 -4.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 -2.5890 -3.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 26 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 4 47 1 0 0 0 0 5 18 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 6 59 1 0 0 0 0 7 29 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 21 2 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 M END > DB00248 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KORNTPPJEAJQIU-KJXAQDMKSA-N/SDF?record_type=3d > [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC > InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1 > KORNTPPJEAJQIU-KJXAQDMKSA-N > C26H37N5O2 > 451.6043 > 451.294725453 > 4 > 70 > 1.9083665039561062 > 52.49520215236263 > 1 > 2 > 0 > 0 > 1-[3-(dimethylamino)propyl]-3-ethyl-1-[(2R,4R,7R)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carbonyl]urea > 2.97 > 2.5785162679999996 > -3.85 > 1 > 2 > 4 > 2 > 17.065609828855507 > 15.248915988620418 > 9.320571036379302 > 71.67999999999999 > 133.5029 > 8 > 1 > 6.40e-02 g/l > tetrahydrofolic acid > 0 $$$$