66835300 -OEChem-09231820343D 66 70 0 0 0 0 0 0 0999 V2000 -2.6214 -2.6097 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 2.0505 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 -0.2844 0.2942 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 1.7719 0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5151 0.1472 0.3089 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8352 1.0518 -0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 1.4528 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0913 0.4525 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 0.2564 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 -0.4627 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3777 0.2776 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -0.2005 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 0.5424 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7706 0.9646 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 -0.5683 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -1.0869 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 -0.3416 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 0.4862 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 -1.8801 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 2.2502 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 2.3684 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 -1.4414 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1144 -2.1415 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 -0.3301 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0201 1.0090 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 -3.0277 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2335 1.2703 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6197 -1.3236 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3624 1.4028 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -3.2047 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7065 0.9347 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9662 -0.9444 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3298 0.3991 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7128 0.7593 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 1.4858 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 -1.5141 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 -0.3162 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 0.9573 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 -0.7430 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 1.6041 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 0.3185 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 -0.9330 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 0.7937 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 1.5066 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 2.7846 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 1.8211 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 3.2187 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 1.6175 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 2.6645 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 3.0955 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2265 -3.1723 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 2.7814 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9094 -0.0536 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 -2.9076 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 -3.9588 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1439 2.1633 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8336 1.5452 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 -2.3769 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6325 2.4542 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 -3.3746 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 -4.0713 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -2.3343 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8397 0.0700 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1785 0.7222 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7244 -1.7216 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3011 1.8098 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 31 1 0 0 0 0 2 66 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 14 1 0 0 0 0 4 25 1 0 0 0 0 4 52 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 5 53 1 0 0 0 0 6 34 3 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 16 2 0 0 0 0 9 18 1 0 0 0 0 10 12 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 38 1 0 0 0 0 11 39 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 31 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 32 2 0 0 0 0 28 58 1 0 0 0 0 29 33 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 M END > DBMET01404 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XNKBNGIKXNABDO-UHFFFAOYSA-N/SDF?record_type=3d > CCC1=CC2=C(C=C1N1CCC(CC1)NCCO)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O > InChI=1S/C28H32N4O2/c1-4-18-14-21-22(15-24(18)32-10-7-19(8-11-32)30-9-12-33)28(2,3)27-25(26(21)34)20-6-5-17(16-29)13-23(20)31-27/h5-6,13-15,19,30-31,33H,4,7-12H2,1-3H3 > XNKBNGIKXNABDO-UHFFFAOYSA-N > C28H32N4O2 > 456.59 > 456.252526286 > 5 > 66 > 53.88410444792928 > 1 > 3 > 0 > 0 > 9-ethyl-8-{4-[(2-hydroxyethyl)amino]piperidin-1-yl}-6,6-dimethyl-11-oxo-5H,6H,11H-benzo[b]carbazole-3-carbonitrile > 4.48 > 4.032762676333334 > -4.55 > 0 > 5 > 1 > 15.60190031864352 > 12.180520208590902 > 9.713428355246874 > 92.15 > 147.0359 > 5 > 1 > 1.28e-02 g/l > 9-ethyl-8-{4-[(2-hydroxyethyl)amino]piperidin-1-yl}-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile > 0 $$$$