71721648 -OEChem-10051722583D 79 83 0 1 0 0 0 0 0999 V2000 -5.9946 -1.7070 1.7415 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 -4.2813 0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 6.2892 1.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6016 2.9412 -1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 0.7937 -0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 3.3721 0.6979 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -3.4970 0.2401 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 -1.7639 0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -3.9569 1.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8486 -0.0241 0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 1.0880 -2.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 -0.0737 -1.3633 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6726 -0.9901 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -0.8290 -2.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 1.5060 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 1.7467 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -2.0129 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 2.6588 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 2.4191 1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 -1.5558 -1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 -3.0785 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -2.6081 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 4.2410 1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 -1.1720 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -3.2483 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 -2.8535 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 -1.8148 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 5.4838 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 -3.9401 2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 -3.0512 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4901 -1.3697 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 -3.4955 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 -2.1995 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 1.1614 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 2.2115 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 1.2808 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 3.3811 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 2.4504 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 2.1185 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 3.5006 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8144 0.8791 -3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3115 0.5504 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4610 -0.4271 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 -1.5517 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 -1.5684 -2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3189 -0.1470 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 2.0957 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 0.8226 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 1.2668 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 2.3642 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 -1.5150 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 -2.5239 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 3.3571 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 2.0519 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 1.8112 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 2.9626 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -3.9647 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 -3.4188 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 3.7183 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 4.5821 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 -0.3831 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -1.5034 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 5.2508 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 6.0718 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -4.4276 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 7.0793 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -4.8514 2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1254 -3.5292 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 -3.2209 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 -4.2312 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8122 0.0683 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 0.4851 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 4.2075 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 2.5469 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 4.4132 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 0.4378 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4912 0.1451 -2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4154 0.4895 -4.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3511 1.8137 -3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 28 1 0 0 0 0 3 66 1 0 0 0 0 4 39 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 26 1 0 0 0 0 7 30 1 0 0 0 0 7 65 1 0 0 0 0 8 30 1 0 0 0 0 8 31 2 0 0 0 0 9 30 2 0 0 0 0 9 32 1 0 0 0 0 10 31 1 0 0 0 0 10 34 1 0 0 0 0 10 71 1 0 0 0 0 11 39 1 0 0 0 0 11 41 1 0 0 0 0 11 76 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 23 28 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 27 2 0 0 0 0 24 61 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 70 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 35 39 1 0 0 0 0 36 38 1 0 0 0 0 36 72 1 0 0 0 0 37 40 1 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 40 75 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 M END > DB13060 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BCSHRERPHLTPEE-NRFANRHFSA-N/SDF?record_type=3d > CNC(=O)C1=CC=CC=C1NC1=C(Cl)C=NC(NC2=CC=C3C[C@H](CCCC3=C2OC)N2CCN(CCO)CC2)=N1 > InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1 > BCSHRERPHLTPEE-NRFANRHFSA-N > C30H38ClN7O3 > 580.13 > 579.2724658 > 9 > 79 > 64.00350544383252 > 0 > 4 > 0 > 0 > 2-[(5-chloro-2-{[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide > 4.04 > 5.399388774666668 > -4.41 > 1 > 5 > 1 > 13.8883160989743 > 12.720598238933729 > 8.322084366329129 > 114.88 > 163.01919999999996 > 9 > 0 > 2.26e-02 g/l > 2-[(5-chloro-2-{[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide > 0 $$$$