104865 -OEChem-10051719183D 68 71 0 0 0 0 0 0 0999 V2000 0.7647 2.2115 2.8010 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 2.6326 4.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 2.6295 2.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -0.8198 1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -1.9610 -1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -1.6352 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 -4.2488 -2.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 0.4950 2.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 -0.0459 1.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 -1.2732 -0.9181 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 0.0752 0.3184 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 -1.1526 -1.6819 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 4.0618 -1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 3.5939 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 5.4287 -1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 3.0313 -2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 4.2325 -3.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 3.3974 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 3.3646 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 2.7427 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5454 2.9719 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 2.9391 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -0.1266 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -0.7553 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 -1.3162 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -0.6321 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -2.0755 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 -0.5660 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 -2.5159 -2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 -2.4728 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -2.9426 2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -3.7375 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -3.2032 -3.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 -4.2073 2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -4.6047 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 0.1180 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5761 -1.0720 -2.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5437 -0.4432 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -2.1183 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3957 6.1782 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8516 5.3755 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 5.8021 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 2.9286 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 2.0391 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 3.3233 -3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 3.2896 -3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 4.9847 -3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 4.5667 -4.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 3.5663 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 3.5003 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 2.8177 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 2.7658 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 0.0806 3.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -3.2571 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.7261 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 -2.6461 2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3456 -4.1137 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -3.6300 -4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -2.4992 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -4.8818 3.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 -5.5897 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7940 0.6336 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 -1.5427 -2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5780 -0.3937 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 -2.9898 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -2.3080 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9094 -1.3239 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -4.6579 -2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 39 1 0 0 0 0 7 33 1 0 0 0 0 7 68 1 0 0 0 0 8 23 1 0 0 0 0 8 53 1 0 0 0 0 9 23 1 0 0 0 0 9 26 2 0 0 0 0 10 25 2 0 0 0 0 10 26 1 0 0 0 0 11 28 2 0 0 0 0 11 36 1 0 0 0 0 12 28 1 0 0 0 0 12 37 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 29 33 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 31 34 1 0 0 0 0 31 56 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > DB00559 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GJPICJJJRGTNOD-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1 > InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) > GJPICJJJRGTNOD-UHFFFAOYSA-N > C27H29N5O6S > 551.614 > 551.183854375 > 9 > 68 > -0.9411651044541329 > 57.88532164239888 > 1 > 2 > 0 > 0 > 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl]benzene-1-sulfonamide > 4.18 > 4.941747168000001 > -4.79 > 1 > -1 > 4 > -1 > 15.098839159321948 > 5.795970397339815 > 0.5693737538209958 > 145.65000000000003 > 166.65719999999993 > 10 > 0 > 9.04e-03 g/l > biotin > 0 $$$$