5212 -OEChem-03092021453D 63 66 0 0 0 0 0 0 0999 V2000 3.8681 0.4497 1.8881 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 1.6168 2.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 -0.5993 2.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 2.3312 -0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 -3.7609 0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6827 -0.2473 0.5528 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 -1.1065 -2.0838 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 0.2565 0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 -2.5292 0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3555 -1.6294 0.1251 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 -1.6069 0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 0.7200 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 -1.3653 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1599 -0.0160 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 -2.0611 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 1.0072 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3212 -1.7850 -3.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 0.1598 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 0.6006 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 2.2832 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -0.3193 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -0.6112 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 1.8825 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 2.7238 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7258 -0.4485 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 -1.9576 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5053 0.7998 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -2.5524 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7791 1.3683 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 -3.9372 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6171 2.6363 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 3.7331 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 3.9644 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 1.2048 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8217 1.4908 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -2.0967 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 -0.9917 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0329 -0.4040 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 0.7048 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 -2.8536 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 -2.5404 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7742 -2.5690 -3.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1896 -2.2420 -2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6824 -1.0811 -3.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -0.8341 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 2.9501 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 3.7172 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 1.2613 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4625 0.6301 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9774 1.5552 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8290 1.5769 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2989 0.6166 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 -4.3492 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2568 -4.4222 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7439 -4.0708 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5914 2.4470 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 3.4207 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7872 3.0108 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 4.2207 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 4.1804 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 3.4806 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 3.5313 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 5.0331 -0.7387 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 6 1 0 0 0 0 1 16 1 0 0 0 0 4 23 1 0 0 0 0 4 32 1 0 0 0 0 5 28 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 30 1 0 0 0 0 10 25 2 0 0 0 0 11 21 2 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > DB00203 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BNRNXUUZRGQAQC-UHFFFAOYSA-N/SDF?record_type=3d > CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1 > InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) > BNRNXUUZRGQAQC-UHFFFAOYSA-N > C22H30N6O4S > 474.576 > 474.204924168 > 8 > 63 > 0.0894909149974746 > 51.17739859334627 > 1 > 1 > 0 > 0 > 5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one > 1.80 > 1.869200771666667 > -3.01 > 1 > 0 > 4 > 0 > 11.144857276991443 > 5.992873256489963 > 109.13 > 139.44050000000001 > 6 > 1 > 4.60e-01 g/l > ENTA > 0 $$$$