117797905 -OEChem-03072015043D 50 55 0 0 0 0 0 0 0999 V2000 -0.0250 0.3957 2.5037 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 0.6570 3.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 0.3049 3.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 -1.4070 0.7946 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 1.6678 1.3279 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 -3.1983 0.7463 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 2.7448 1.1531 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 3.1452 -1.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4689 0.4136 -1.2654 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7767 -1.5653 -1.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7871 1.5602 -1.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -0.5791 -1.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 -1.1243 1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 1.6425 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 -2.6821 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 -0.6236 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 -1.1012 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 2.7981 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 -2.2385 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 0.7446 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0222 -3.1935 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 1.0838 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0968 -2.4445 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 -0.2624 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 3.4318 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 0.2287 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2544 2.2607 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7250 -0.7070 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5661 1.1409 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 -1.1342 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8491 0.5143 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8596 0.4564 -1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 -2.9299 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 0.3604 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 -2.4010 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -0.1441 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -4.1826 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8379 -2.8370 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 4.3618 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 2.5523 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1457 -1.6995 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 1.8833 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 -1.8258 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2882 1.4707 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2465 -0.5620 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9351 0.9665 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4118 1.0023 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5615 -3.2015 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0865 -2.9931 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4388 -3.5887 -0.6557 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 5 1 0 0 0 0 1 13 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 15 2 0 0 0 0 6 19 1 0 0 0 0 7 25 2 0 0 0 0 8 18 1 0 0 0 0 8 27 2 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 33 1 0 0 0 0 11 29 2 0 0 0 0 12 31 2 0 0 0 0 13 19 2 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 38 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 39 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 32 45 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 M END > DB15630 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RYBLECYFLJXEJX-UHFFFAOYSA-N/SDF?record_type=3d > CN1C=C(C=N1)C1=CN2C(C=C1)=NC=C2S(=O)(=O)N1N=CC2=NC=C(C=C12)C1=CN(C)N=C1 > InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3 > RYBLECYFLJXEJX-UHFFFAOYSA-N > C21H17N9O2S > 459.49 > 459.122591997 > 7 > 50 > 0.00011465168550746822 > 45.88699327348331 > 1 > 0 > 0 > 0 > 1-methyl-4-(3-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-1-yl]sulfonyl}imidazo[1,2-a]pyridin-6-yl)-1H-pyrazole > 2.14 > 0.41962506633333385 > -2.95 > 0 > 0 > 6 > 0 > 3.0578590666068215 > 117.79 > 143.77539999999996 > 3 > 1 > 5.11e-01 g/l > (68Ga)gallium(3+) 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate > 0 $$$$