6918523 -OEChem-10051720493D 72 75 0 1 0 0 0 0 0999 V2000 2.9694 -2.7364 1.7145 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -1.8057 2.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 -4.1588 1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 -2.0410 -1.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 3.5378 0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 1.5072 -1.3329 N 0 0 2 0 0 0 0 0 0 0 0 0 4.0814 -2.2435 0.5267 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 0.1785 0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 3.5371 0.6298 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 3.1307 0.5257 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 1.2454 0.5483 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 1.0128 -0.9979 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9279 2.0273 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 3.3028 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 2.9617 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 -0.4068 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -0.8689 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 0.9415 -2.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.5223 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -1.3038 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -1.1353 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -3.5728 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 1.3836 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 0.1822 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 -2.1856 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 1.8006 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 2.5134 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 -3.4045 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6991 0.9839 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 2.5204 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1345 0.7874 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 4.9442 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9951 -3.2118 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3701 -0.0895 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 -2.8051 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 -4.0067 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 1.0700 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 2.2019 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1362 1.7038 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3124 3.5752 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 4.1442 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 3.2585 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5693 3.4775 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -1.1046 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 -0.4812 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -0.8629 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 -0.1949 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 -0.1361 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2611 1.3832 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6237 1.1113 -3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 -2.9552 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 -0.4912 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -4.5253 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -4.2384 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 -0.6859 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 0.0013 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5237 1.4443 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3374 1.7630 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3144 0.3366 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 5.2673 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 5.5080 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 5.0868 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8679 -3.9040 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 -3.7139 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1920 -1.0816 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2218 0.3594 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6416 -0.2143 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7217 -2.2572 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 -2.1070 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2618 -4.6965 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4204 -3.6848 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1553 -4.5523 -2.3742 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 7 1 0 0 0 0 1 19 1 0 0 0 0 4 25 1 0 0 0 0 4 33 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 51 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 32 1 0 0 0 0 10 26 2 0 0 0 0 11 24 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 28 2 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 31 34 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > DB06267 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IYFNEFQTYQPVOC-UHFFFAOYSA-N/SDF?record_type=3d > CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C > InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) > IYFNEFQTYQPVOC-UHFFFAOYSA-N > C25H36N6O4S > 516.656 > 516.25187436 > 8 > 72 > 0.9639770410776741 > 56.34485316114093 > 1 > 2 > 0 > 0 > 3-{1-methyl-7-oxo-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzene-1-sulfonamide > 3.20 > 2.7379536127716526 > -3.81 > 1 > 1 > 4 > 1 > 11.428031082876766 > 10.254726820071335 > 8.435296967273183 > 117.92000000000002 > 153.1134 > 10 > 0 > 7.98e-02 g/l > biotin > 0 $$$$