5625 -OEChem-10051719213D 60 63 0 0 0 0 0 0 0999 V2000 7.1750 1.9008 -0.0900 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 -3.9136 1.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5560 2.1278 -0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1744 2.9291 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 -0.7685 -0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -2.0530 0.9799 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -1.0159 -0.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4279 1.5798 0.8854 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8371 -0.7204 -1.9875 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 0.4004 -0.7624 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -2.2291 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 -0.0129 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 -2.7866 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 -0.6108 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 -0.1624 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1828 -2.7417 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 -2.0134 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 1.0088 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 -2.1786 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -1.2406 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 -0.5238 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 2.7683 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9975 1.6047 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 -0.9316 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 0.4905 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 -0.1130 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2723 0.0804 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4886 1.0394 -2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 0.7793 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2506 2.4241 2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 3.3980 2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1816 1.4844 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 -2.4652 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 -2.7181 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 1.0535 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 -0.0699 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -2.6821 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -3.8525 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 -0.0921 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 -0.4866 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 -2.8935 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 -0.7116 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 0.9786 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1872 3.5268 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4849 2.5095 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5235 -1.4746 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 1.0330 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2240 -0.5929 -3.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 1.4868 -2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7325 1.5558 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0527 1.6963 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6729 3.3203 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0246 1.9949 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3193 4.3217 2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 2.7185 3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0225 3.6426 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2820 -0.3987 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5613 2.3478 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 1.2634 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8402 0.6283 1.7971 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 10 1 0 0 0 0 1 32 1 0 0 0 0 2 16 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 42 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 15 1 0 0 0 0 9 26 2 0 0 0 0 10 27 1 0 0 0 0 10 57 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 29 2 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > DB00705 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WHBIGIKBNXZKFE-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2 > InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 > WHBIGIKBNXZKFE-UHFFFAOYSA-N > C22H28N6O3S > 456.561 > 456.194359482 > 6 > 60 > 0.8605215425202517 > 49.99476057423584 > 1 > 3 > 0 > 1 > N-[2-(4-{3-[(propan-2-yl)amino]pyridin-2-yl}piperazine-1-carbonyl)-1H-indol-5-yl]methanesulfonamide > 2.77 > 1.0243265383333338 > -3.73 > 0 > 1 > 4 > 0 > 14.256431135871985 > 9.392343339856097 > 6.815334006471416 > 110.43 > 126.64340000000001 > 5 > 1 > 8.60e-02 g/l > biotin > 0 $$$$