86582336 -OEChem-05201911083D 72 77 0 1 0 0 0 0 0999 V2000 -1.0759 -4.1656 -0.6070 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5911 -0.3060 1.5180 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4242 4.9433 1.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0742 -2.2337 1.9839 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 1.8325 -0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 -2.6820 -0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -0.1834 0.8652 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 -0.4524 -0.6693 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3876 -4.4191 1.8786 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1805 -1.1068 0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 3.2386 -0.4779 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0913 2.9270 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 2.3161 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 4.7054 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 1.4772 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 0.9191 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 0.5160 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6377 -0.8994 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 -1.3112 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 5.6264 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 5.0224 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 -1.8754 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 -2.6531 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -3.2206 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -1.4895 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 -3.6012 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -1.1644 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2194 -3.0613 1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -1.4450 -2.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7948 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -1.2113 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 -1.0753 -3.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 -0.7500 -2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 0.8988 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9678 -1.4947 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 1.2132 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4279 0.2232 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 2.5287 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2094 -2.1235 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 0.5805 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8699 2.8629 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8354 1.8884 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9789 3.0398 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 3.0905 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 3.5771 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 2.6288 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4528 2.3390 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 1.2619 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 1.3914 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3972 -0.1757 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2413 5.3703 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 5.6279 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7895 4.7528 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5281 6.0938 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 6.6682 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9162 4.5212 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 5.8819 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1957 -4.6636 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -1.6943 -3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -2.2094 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -0.9959 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -0.4750 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 -1.0401 -4.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -0.4630 -3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7476 -5.1568 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 -4.7306 2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 3.3090 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3626 -2.2589 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -1.8320 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 -3.0927 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 3.8802 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7600 2.1411 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 40 1 0 0 0 0 3 14 1 0 0 0 0 3 57 1 0 0 0 0 4 28 2 0 0 0 0 5 34 2 0 0 0 0 6 35 2 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 50 1 0 0 0 0 8 30 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 28 1 0 0 0 0 9 65 1 0 0 0 0 9 66 1 0 0 0 0 10 35 1 0 0 0 0 10 37 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 43 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 55 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 56 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 2 0 0 0 0 29 59 1 0 0 0 0 30 33 2 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 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 40 1 0 0 0 0 38 41 2 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > DB15291 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZRYMMWAJAFUANM-INIZCTEOSA-N/SDF?record_type=3d > CN1C(=O)N(C(=O)C2=C1C(F)=CC=C2)C1=C(C)C(=CC=C1)C1=C2C3=C(C[C@H](CC3)C(C)(C)O)NC2=C(C=C1F)C(N)=O > InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1 > ZRYMMWAJAFUANM-INIZCTEOSA-N > C32H30F2N4O4 > 572.613 > 572.223511788 > 4 > 72 > 59.432770914204845 > 1 > 3 > 0 > 0 > (2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide > 3.71 > 4.729894844333333 > -5.78 > 0 > 6 > 0 > 15.100180405514045 > 14.110830271051434 > -0.9483207611718758 > 119.73000000000002 > 155.3124 > 2 > 0 > 9.40e-04 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$