11955716 -OEChem-10061700053D 61 64 0 0 0 0 0 0 0999 V2000 -2.5213 -0.0895 -2.9743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 -2.7258 -0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6393 -1.4702 1.5609 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 0.5373 -0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6659 -1.1562 0.7583 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1535 0.3245 -1.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 0.9047 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3775 -0.2731 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.7292 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.3442 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2614 -1.5226 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 0.8812 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 1.3801 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 0.7321 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 0.6427 -1.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 0.3888 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 1.2053 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 1.2306 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 0.9040 1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5074 -2.3488 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -0.0449 -1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 -0.4286 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 0.2088 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 0.5533 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3698 1.2719 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 -1.7534 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 -1.1169 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7047 -2.0980 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3737 1.4476 2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8048 1.0301 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2770 1.5644 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0106 1.4535 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -0.6591 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 0.3064 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 2.3267 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 2.3873 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -0.9284 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8408 -0.0218 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -2.0727 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8992 -2.1826 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 1.5350 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -0.2077 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 -0.5847 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 1.1678 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 1.3162 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 0.7931 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 1.3821 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2271 -3.0011 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4394 -2.9279 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5600 -2.0692 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 1.5848 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 2.2338 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8359 -3.1333 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8090 0.5951 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9607 2.3311 2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3557 1.5943 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8166 0.8764 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4317 1.9019 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2833 0.1648 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 -2.3458 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6000 -2.4271 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 26 1 0 0 0 0 2 60 1 0 0 0 0 3 27 1 0 0 0 0 3 61 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 46 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > DB06306 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IFRGXKKQHBVPCQ-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)C1=CC(C(=O)N2CC3=CC=C(CN4CCN(C)CC4)C=C3C2)=C(O)C=C1O > InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3 > IFRGXKKQHBVPCQ-UHFFFAOYSA-N > C24H31N3O3 > 409.53 > 409.23654187 > 5 > 61 > 46.74859133872108 > 1 > 2 > 0 > 1 > 4-{5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole-2-carbonyl}-6-(propan-2-yl)benzene-1,3-diol > 2.31 > 3.425383572165782 > -3.13 > 0 > 4 > 1 > 9.791140528306881 > 8.506858464352874 > 7.780263698460387 > 67.25 > 120.84239999999997 > 4 > 1 > 3.01e-01 g/l > 4-isopropyl-6-{5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl}benzene-1,3-diol > 0 $$$$