10074640 -OEChem-01152014143D 66 70 0 0 0 0 0 0 0999 V2000 -6.4139 0.2331 1.8564 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 0.0712 0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3269 0.6060 -0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5757 -0.1589 1.3301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 -2.0970 -0.5799 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9523 -1.7637 0.8808 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 0.4523 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 3.8942 -1.7074 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 -0.6652 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6961 1.0083 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2068 -0.5629 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 1.1118 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 0.5066 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4036 -0.0581 2.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 0.1639 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 -0.8069 -1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 0.8250 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 -1.1231 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 0.5087 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 -0.4653 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -0.7968 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 -2.6895 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9069 -2.5257 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 -1.9424 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 -3.8473 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 -4.0022 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 -4.5856 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4544 -4.4973 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 -0.4077 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7954 1.7277 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 1.8102 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1417 2.8880 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1513 4.0949 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4821 2.8394 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 5.2027 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 5.0515 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7098 -1.4792 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3357 -0.9564 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6820 1.9892 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 0.2972 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2234 -1.5446 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7537 0.1464 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2001 1.9295 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5870 1.3696 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 1.4686 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9162 -0.2341 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4350 0.1994 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0289 0.6971 3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4442 -1.0212 3.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 -1.3191 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 1.5960 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -1.8598 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 1.0314 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -2.7371 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 -0.9444 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -4.5859 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 -5.6166 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6894 -2.3270 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6924 -4.6134 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4792 -5.4951 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2377 -3.9075 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 2.6770 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6347 4.2053 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 1.9307 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 6.1535 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3606 5.8847 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 31 1 0 0 0 0 2 21 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 54 1 0 0 0 0 6 23 1 0 0 0 0 6 29 1 0 0 0 0 6 58 1 0 0 0 0 7 29 2 0 0 0 0 7 30 1 0 0 0 0 8 34 1 0 0 0 0 8 36 2 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 17 19 2 0 0 0 0 17 51 1 0 0 0 0 18 20 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > DB11526 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WJEOLQLKVOPQFV-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC(=CS3)C3=CN=CC=C3)=C2)CC1 > InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32) > WJEOLQLKVOPQFV-UHFFFAOYSA-N > C28H30N6OS > 498.65 > 498.220180784 > 6 > 66 > 0.8759997465531438 > 55.326122360102296 > 1 > 2 > 0 > 0 > N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide > 4.18 > 4.965440178333333 > -5.24 > 1 > 1 > 5 > 1 > 16.41309989929668 > 15.123809274703184 > 7.84253327028523 > 73.39000000000001 > 147.0007 > 7 > 1 > 2.89e-03 g/l > [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid > 0 $$$$