46937168 -OEChem-12072113243D 56 58 0 1 0 0 0 0 0999 V2000 4.8801 -1.7118 1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 2.6624 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1990 1.0389 1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 -1.2112 -1.5334 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.6600 1.4170 0.6953 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2911 -0.9045 1.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 -2.6719 0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9714 0.8068 1.4592 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 0.1488 -1.2027 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7682 1.4072 -1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 -0.9200 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 1.9861 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -0.3970 -2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 -0.3663 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5853 0.9478 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 -1.3113 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5207 0.5454 1.4792 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9873 -0.6424 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -2.6686 -1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 0.7431 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 -1.4635 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 -0.8991 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 1.3077 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1442 0.4865 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 -3.1166 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 3.4284 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 1.3582 2.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 0.4342 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 2.1704 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 1.1676 -2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -1.6829 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 -1.4156 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3609 2.7340 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 2.5141 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 0.3988 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -0.9828 -2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 2.4198 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 0.7352 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 -2.9609 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 -3.0719 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 -3.1480 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 -3.3223 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -3.0751 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4238 0.2139 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1374 1.7690 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 1.3698 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 -2.5351 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7079 -3.3998 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -3.4800 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 -3.6073 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 3.2246 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 3.3059 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6506 4.4825 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2003 2.0950 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 0.4569 3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 1.7884 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 37 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 16 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 17 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > DB08642 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JJWPLCQODKLEHY-JEOXALJRSA-N/SDF?record_type=3d > COC1=CC(=CC(OC)=C1OC)N(C)C[C@H]1CCC2=C(C1)C(N)=N[C@H](N)N2 > InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1 > JJWPLCQODKLEHY-JEOXALJRSA-N > C19H29N5O3 > 375.4653 > 375.227039819 > 8 > 56 > 0.7345994745849626 > 41.24976335145709 > 1 > 3 > 0 > 1 > (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine > 1.30 > 0.9952325279999984 > -3.20 > 1 > 1 > 3 > 1 > 19.024824861424662 > 7.433217518356816 > 107.36 > 106.33319999999998 > 6 > 1 > 2.37e-01 g/l > formic acid > 0 $$$$