54670351 -OEChem-05201910543D 71 75 0 1 0 0 0 0 0999 V2000 2.4829 -5.0405 -0.1426 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3780 -0.8605 -0.1196 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 2.3757 2.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 1.2399 0.0619 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0325 -0.9937 -1.4367 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 1.1169 -0.8929 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 3.5854 1.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 0.7047 0.1929 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 3.0576 -1.5393 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 2.8516 -2.2086 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 -0.0010 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 1.4465 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7991 0.2476 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 -1.2003 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 2.3832 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 2.4287 1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 3.6171 1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9266 -2.1367 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 1.9006 0.3533 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7803 3.0951 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 2.0380 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 -0.8127 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8650 -0.1054 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -0.4872 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 2.9621 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 -1.9760 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 1.7119 -1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7286 -2.1154 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -1.6167 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -2.9485 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8774 1.1406 -2.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6286 -3.1728 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 -2.5234 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 -1.7686 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 -3.5822 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 -2.8273 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 -3.7341 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 -0.2024 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 0.0679 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 1.6115 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 2.3383 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4118 0.4245 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 0.1763 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -1.3661 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -2.0939 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 2.3651 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 3.3176 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 2.4922 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 1.5132 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 4.5578 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 3.6305 2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2482 1.8617 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -3.0534 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5775 -2.2912 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5584 -1.9984 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2922 3.1995 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 4.0259 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 4.0544 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -2.4447 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1946 -3.4987 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -3.6941 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7350 0.1369 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6780 1.1522 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2324 1.7580 -3.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2299 -4.1654 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6347 -3.1179 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7276 -3.0938 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -2.4146 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.0691 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -4.2804 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -2.9324 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 25 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 6 27 1 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 7 58 1 0 0 0 0 8 19 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 27 2 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 24 29 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 35 1 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 M END > DB15151 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PKQXLRYFPSZKDU-QFIPXVFZSA-N/SDF?record_type=3d > CN1CCN(CCCNC(=O)C[C@@H]2N=C(C3=C(SC(C)=C3C)N3C(C)=NN=C23)C2=CC=C(Cl)C=C2)CC1 > InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1 > PKQXLRYFPSZKDU-QFIPXVFZSA-N > C27H34ClN7OS > 540.13 > 539.2234076 > 6 > 71 > 60.27141009787926 > 1 > 1 > 0 > 0 > 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide > 3.54 > 3.3982821716666662 > -4.31 > 1 > 5 > 1 > 18.29441696092142 > 15.468815736646032 > 8.095605823203256 > 78.64999999999999 > 161.42499999999993 > 7 > 0 > 2.62e-02 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 $$$$