9936388 -OEChem-05082116193D 70 73 0 1 0 0 0 0 0999 V2000 -0.4264 -6.3904 1.0169 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 -1.3420 0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 -0.9942 1.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -1.3051 -2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 0.9843 0.5914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 2.5458 -3.9534 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 1.0339 0.8389 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6694 1.1108 2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9424 -0.1429 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 2.0746 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -0.0467 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 2.2794 3.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 1.2069 2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 1.7657 -1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -0.0164 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 1.2242 -1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 -1.3073 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 -2.5180 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8588 -2.5680 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 2.8964 -2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 0.0996 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 1.9049 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -3.7000 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 -3.7988 -1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 -0.4902 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 0.7997 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 1.1599 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 3.2817 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 -4.9310 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 -4.9800 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 -0.3798 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6320 0.9102 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 0.3204 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2998 1.7919 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 3.9138 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2294 3.1688 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5337 0.4377 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 1.9625 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 0.1994 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 2.9842 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 2.3355 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 3.2327 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 2.1635 2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 2.3434 4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 2.1442 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 0.3625 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 1.1916 3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 0.8352 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 1.5959 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 1.9033 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7478 1.0581 -2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 3.8236 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 3.0758 -2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 -3.6549 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 -3.8573 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 -1.0578 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 1.2625 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4402 0.0895 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 3.8749 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 -5.9331 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 3.3279 -4.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 2.4017 -4.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -0.8492 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3095 1.4566 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0964 1.2125 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 4.9857 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9697 3.6608 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9612 1.3786 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6602 0.4274 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1027 -0.3941 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 6 61 1 0 0 0 0 6 62 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 39 1 0 0 0 0 9 11 2 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 20 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 54 1 0 0 0 0 24 30 2 0 0 0 0 24 55 1 0 0 0 0 25 31 1 0 0 0 0 25 56 1 0 0 0 0 26 32 2 0 0 0 0 26 57 1 0 0 0 0 27 34 1 0 0 0 0 27 58 1 0 0 0 0 28 35 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > DB05546 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PGXYIBJJCLWJST-MUUNZHRXSA-N/SDF?record_type=3d > CC(C)[C@@H](N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=C(CC2=CC=CC=C2)C(=O)C2=CC=C(Cl)C=C2O1 > InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1 > PGXYIBJJCLWJST-MUUNZHRXSA-N > C31H33ClN2O3 > 517.07 > 516.2179706 > 4 > 70 > 0.9981928171776355 > 56.10176305685604 > 0 > 1 > 0 > 0 > N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide > 5.64 > 6.272893982000001 > -6.25 > 1 > 1 > 4 > 1 > 9.74220784533262 > 72.63 > 150.44809999999993 > 9 > 0 > 2.88e-04 g/l > mitoquinone cation mesylate > 0 $$$$