51030730 -OEChem-05201910443D 54 58 0 0 0 0 0 0 0999 V2000 5.5891 -2.2193 -0.5634 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 -2.7351 -1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0127 -2.1042 -0.8553 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -0.3459 0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 0.3050 0.2256 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 2.6122 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 1.4875 0.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7131 -3.0265 -1.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -3.1488 0.8585 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 2.0275 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 2.4184 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 0.7028 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 2.9749 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 1.5169 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 3.7607 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 1.2972 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 4.3114 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 4.7080 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2178 0.9164 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -1.7135 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 0.9434 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 1.2249 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -0.3298 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.6684 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 -2.5885 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 1.7812 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8048 0.0782 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9214 0.3598 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 0.2672 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 -0.2136 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 -2.8981 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 -3.7093 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8072 -3.8127 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -4.1797 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 4.0928 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 5.0724 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 -0.2057 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 5.7580 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -2.0638 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -1.8267 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 1.1588 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 1.6626 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 -1.0417 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8848 2.7675 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 -0.3703 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 0.1307 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 0.0669 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2591 -0.8893 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1955 -2.5255 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2078 -3.9737 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 -3.4280 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 -3.8606 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 -4.1521 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 -4.8124 0.2688 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 9 1 0 0 0 0 1 24 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 4 37 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 16 2 0 0 0 0 7 26 2 0 0 0 0 7 29 1 0 0 0 0 8 25 1 0 0 0 0 8 33 2 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 17 2 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 27 1 0 0 0 0 21 41 1 0 0 0 0 22 28 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 29 2 0 0 0 0 25 31 2 0 0 0 0 26 44 1 0 0 0 0 27 30 2 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 32 34 2 0 0 0 0 32 50 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > DB15047 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XGKULQQVQWCASY-UHFFFAOYSA-N/SDF?record_type=3d > NS(=O)(=O)C1=CN=CC(=C1)C1=NC(NCC2=NC=CC=C2)=C2C(C=CC=C2C2=CC=CC=C2)=N1 > InChI=1S/C25H20N6O2S/c26-34(32,33)20-13-18(14-27-16-20)24-30-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(31-24)29-15-19-9-4-5-12-28-19/h1-14,16H,15H2,(H2,26,32,33)(H,29,30,31) > XGKULQQVQWCASY-UHFFFAOYSA-N > C25H20N6O2S > 468.54 > 468.136845082 > 7 > 54 > 47.96690885778716 > 1 > 2 > 0 > 0 > 5-(5-phenyl-4-{[(pyridin-2-yl)methyl]amino}quinazolin-2-yl)pyridine-3-sulfonamide > 3.65 > 3.7137828470000005 > -5.33 > 1 > 5 > 0 > 17.09491447411005 > 9.286531355034409 > 4.422581124782613 > 123.75000000000001 > 141.78959999999995 > 6 > 1 > 2.19e-03 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 $$$$