71611869 -OEChem-05201910473D 59 63 0 1 0 0 0 0 0999 V2000 -2.1438 -0.3958 1.1446 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.3124 -0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 -3.0454 -0.4356 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 -1.5762 2.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1635 -0.4965 -0.3364 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7862 1.9518 -0.3083 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9957 -1.7409 1.3138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 2.9805 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 4.1702 0.7964 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 3.3356 0.9197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.7360 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 0.3951 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 -0.0135 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 0.7780 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 0.2557 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 1.9872 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 -1.1767 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 -0.7411 1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 0.3763 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 -1.3921 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0224 -2.0892 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 3.1838 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 0.5763 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 0.0897 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 -0.4748 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 4.0219 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 0.1017 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8813 -1.0206 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1463 -0.4388 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0848 -0.9938 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5913 -3.6476 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4402 -0.4166 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 -2.9679 2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 -0.0989 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 1.2979 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 0.8457 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 0.9479 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 -0.4635 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 -1.8049 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 -0.2346 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 -1.2805 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 -1.4721 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -1.6630 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5191 -2.3201 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 1.0519 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 4.8947 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0509 0.5345 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 2.6062 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 4.2025 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9788 -1.4147 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -4.3083 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -3.9361 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -3.7619 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5344 -1.3157 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2916 -0.3729 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5080 0.4636 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 -3.1969 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 -3.5466 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 -3.2538 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 2 31 1 0 0 0 0 3 21 2 0 0 0 0 4 28 1 0 0 0 0 4 33 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 44 1 0 0 0 0 8 26 2 0 0 0 0 9 22 2 0 0 0 0 9 26 1 0 0 0 0 10 22 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > DB15078 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HNLRRJSKGXOYNO-UHFFFAOYSA-N/SDF?record_type=3d > COCC1=C(CN2CCNC(=O)C2)N2N=CN=C(N)C2=C1C1=CC2=C(S1)C(OC)=CC(C)=C2 > InChI=1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27) > HNLRRJSKGXOYNO-UHFFFAOYSA-N > C23H26N6O3S > 466.56 > 466.178709895 > 7 > 59 > 50.2403400039315 > 1 > 2 > 0 > 0 > 4-{[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl}piperazin-2-one > 1.78 > 1.8989494486666683 > -4.86 > 1 > 5 > 0 > 19.075878801604205 > 13.997655490080021 > 4.675469042197621 > 107.01 > 140.3996 > 6 > 1 > 6.39e-03 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 $$$$