51038269 -OEChem-12152013143D 66 70 0 0 0 0 0 0 0999 V2000 5.5964 2.7870 -1.5010 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 2.4408 0.2081 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7298 0.9379 -1.3467 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 0.1813 1.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9720 -1.1644 0.3325 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3945 -3.5083 -0.5849 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 1.5010 0.2131 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6350 -2.3548 0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5955 -0.1773 0.1745 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3053 -3.6455 -0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4364 -1.2427 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -2.5045 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9852 -2.1684 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 -3.4297 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 -0.2828 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 0.2015 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9160 -4.3886 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 1.2040 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -0.3678 1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 1.6371 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 0.0652 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 1.0677 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 1.8284 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 1.0508 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 1.7327 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 1.0641 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 3.0420 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 1.7046 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5594 3.0139 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 3.6826 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 3.7324 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 0.9976 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4484 -2.3093 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1638 -0.3020 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5636 -1.5112 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1946 -1.6868 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9203 0.4043 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3609 0.3791 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9739 -3.6120 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7628 -1.5980 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8699 -0.2461 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5797 -2.9455 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2949 -2.4616 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0737 -2.2330 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7891 -1.7301 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6021 -3.0720 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4988 -4.4277 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 0.5933 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4678 -0.7784 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6759 -4.0269 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5070 -5.3991 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0047 -4.4797 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 -1.1501 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 2.4182 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 -0.4245 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 2.2047 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5395 0.0406 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 3.6140 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 4.7057 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 4.7486 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 3.8195 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2092 3.2041 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2883 -2.2641 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3658 1.4593 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4440 -4.5399 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6124 -2.1203 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 7 56 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 66 1 0 0 0 0 9 35 1 0 0 0 0 9 38 2 0 0 0 0 10 39 2 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 20 22 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 37 3 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 36 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > DB16185 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TZKBVRDEOITLRB-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC2=C(C=C(NC(=O)C3=CC(C#CC4=CC5=C(NN=C5)N=C4)=C(C)C=C3)C=C2)C(F)(F)F)CC1 > InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) > TZKBVRDEOITLRB-UHFFFAOYSA-N > C29H27F3N6O > 532.571 > 532.219844002 > 5 > 66 > 0.7814304844099901 > 55.30963252505427 > 1 > 2 > 0 > 0 > 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide > 3.71 > 4.838837695666667 > -5.25 > 1 > 1 > 5 > 1 > 15.380133782748814 > 11.080679032590883 > 7.573741161319915 > 77.14999999999999 > 142.84659999999997 > 7 > 0 > 2.98e-03 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$