151174 -OEChem-10051720503D 70 74 0 0 0 0 0 0 0999 V2000 0.6099 1.8019 2.7743 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -0.0537 0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 2.5650 3.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 1.1888 2.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 -1.3285 -1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3223 -0.1714 -0.4676 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 -3.1803 -2.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 0.6275 2.3806 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 3.5895 1.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 -0.3080 0.6708 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 -1.2859 -1.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 -1.8470 -2.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7233 -2.3704 -0.2734 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3911 -2.0664 1.5323 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3485 -2.5361 0.9007 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5978 -2.3653 1.9978 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 5.5558 -1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 4.5987 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 6.6805 -1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 4.8595 -3.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 2.8855 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 3.8358 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 4.4399 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 2.9499 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 -0.0306 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -0.3519 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -0.9785 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 -0.9274 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 -1.2397 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -1.0905 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 -1.5035 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 -1.2812 -2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 -1.9779 -2.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9733 -1.1498 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 -1.7986 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4115 -2.0988 1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6087 -1.5861 -2.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 -2.3055 -3.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 -2.2175 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 -3.1664 2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4983 -3.2257 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 -2.0778 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0459 0.9419 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 6.0460 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 6.2934 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 7.4146 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 7.2054 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 4.3994 -3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 5.5798 -3.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 4.0728 -3.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 3.9160 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 5.0050 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 2.3511 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 0.7730 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 -1.4869 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 -1.0760 -3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 -2.9084 -2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 -1.3219 -3.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 -2.0645 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -1.6280 -3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 -1.4011 -3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4468 -2.7881 -4.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7921 -2.2710 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 -3.9503 2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1761 -4.0569 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4571 1.4615 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0019 0.6149 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 1.6358 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 -3.9909 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3326 -2.7760 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 2 30 1 0 0 0 0 5 27 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 43 1 0 0 0 0 7 38 1 0 0 0 0 7 69 1 0 0 0 0 8 25 1 0 0 0 0 8 54 1 0 0 0 0 9 21 2 0 0 0 0 9 23 1 0 0 0 0 10 25 1 0 0 0 0 10 28 2 0 0 0 0 11 27 2 0 0 0 0 11 28 1 0 0 0 0 12 35 2 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 42 2 0 0 0 0 14 16 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 70 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 34 1 0 0 0 0 30 36 2 0 0 0 0 31 35 1 0 0 0 0 31 55 1 0 0 0 0 32 37 2 0 0 0 0 32 56 1 0 0 0 0 33 38 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 39 2 0 0 0 0 35 42 1 0 0 0 0 36 40 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 39 41 1 0 0 0 0 39 63 1 0 0 0 0 40 41 2 0 0 0 0 40 64 1 0 0 0 0 41 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 43 68 1 0 0 0 0 M END > DB06558 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TUYWTLTWNJOZNY-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=NC=C(C=C2)C(C)C)N=C(N=C1OCCO)C1=CC(=NC=C1)C1=NNN=N1 > InChI=1S/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36) > TUYWTLTWNJOZNY-UHFFFAOYSA-N > C27H27N9O6S > 605.625 > 605.180500331 > 12 > 70 > -1.9652818945397863 > 61.253177728126765 > 0 > 3 > 0 > 0 > N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-1,2,3,4-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-(propan-2-yl)pyridine-2-sulfonamide > 2.96 > 4.338025844333335 > -4.31 > 1 > -2 > 5 > -2 > 5.617516420683351 > 4.9955609317927845 > 3.103605135200198 > 200.11 > 178.23279999999997 > 11 > 0 > 2.98e-02 g/l > biotin > 0 $$$$