49806720 -OEChem-03032021073D 70 75 0 0 0 0 0 0 0999 V2000 9.7817 -0.9829 -0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 2.6096 -0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 0.1709 -0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0254 -0.2732 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4011 -1.7494 0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3514 -0.9147 0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 -0.5914 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 0.2447 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 -0.3108 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -0.5708 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -0.0220 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 -1.4785 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 0.4809 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 -0.3003 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 -0.9630 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 -0.5598 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6338 -1.0251 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -0.5566 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 1.0519 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 1.8017 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 0.3518 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 -2.2989 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 -2.3807 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 2.0894 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 1.4341 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2179 -0.2322 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1180 -0.6853 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1106 0.3675 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 2.9317 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 -0.9643 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0920 1.3806 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8814 -1.3326 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 3.2043 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4461 1.0271 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8328 -0.3099 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2231 -0.6437 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 -1.6559 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2337 -0.9580 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 0.7289 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 1.3142 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 0.0142 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 0.6523 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 -1.0478 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 -1.6443 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -0.2647 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2104 -0.7570 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5122 -2.1051 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6205 -1.6158 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3844 0.0580 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 -1.5846 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 -1.8172 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -2.8169 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.7321 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 -1.6766 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3606 -3.2169 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 -3.1327 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 3.1273 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -1.2888 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2761 0.3699 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3800 0.8383 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7592 -0.5026 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4031 -2.7596 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 3.8479 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 2.7396 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8113 2.4292 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1695 -2.3792 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 2.3508 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 4.0574 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 3.4442 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1919 1.8192 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 25 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 30 1 0 0 0 0 5 62 1 0 0 0 0 6 36 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 21 2 0 0 0 0 16 26 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 27 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 50 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 24 2 0 0 0 0 20 29 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 56 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 55 1 0 0 0 0 24 57 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 33 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 31 34 2 0 0 0 0 31 65 1 0 0 0 0 32 35 2 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 35 1 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 M END > DB11363 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KDGFLJKFZUIJMX-UHFFFAOYSA-N/SDF?record_type=3d > CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=CC=C(C=C3N1)C#N)C2=O > InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 > KDGFLJKFZUIJMX-UHFFFAOYSA-N > C30H34N4O2 > 482.6166 > 482.268176352 > 5 > 70 > 1.993695571063484 > 56.55946783140417 > 1 > 1 > 0 > 0 > 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H,6H,11H-benzo[b]carbazole-3-carbonitrile > 5.59 > 4.887412174 > -4.66 > 0 > 1 > 6 > 1 > 12.179207025196979 > 7.592472408258664 > 72.36 > 155.1128 > 3 > 1 > 1.05e-02 g/l > alectinib > 0 $$$$