60956 -OEChem-10051722423D 68 74 0 1 0 0 0 0 0999 V2000 -6.4596 0.4541 -0.5479 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 -2.6848 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 2.8212 -0.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0005 -2.2202 -0.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -4.4597 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2494 -1.6467 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 0.9910 -0.6129 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 2.8294 -0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 5.1850 1.2639 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 -1.8548 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 0.4743 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 0.4091 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 1.6076 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 -0.3376 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 1.6297 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -0.6665 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 -0.5117 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 2.6860 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 4.0199 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0574 -1.3469 0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0282 0.7798 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 -0.8117 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -1.0972 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 3.9468 1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 5.2783 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 1.6403 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 -1.9254 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3822 1.4018 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 -1.3781 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3374 -0.8735 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 -0.9407 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -3.1237 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 5.3192 1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -2.1583 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 -3.2428 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4568 -2.2481 2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 -3.5698 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 -4.3750 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 2.4448 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 1.9534 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 1.5595 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 1.7497 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 2.4821 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 1.8539 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 4.1523 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 3.9112 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4167 -2.1326 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 4.0447 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 3.8309 2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 6.1538 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 5.4657 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5714 1.9718 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4629 2.0910 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4316 -0.3675 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3846 -1.7885 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 -0.1369 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 -3.9872 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 5.3122 2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3890 6.2821 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6343 4.5272 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7138 -3.1711 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4072 -1.8460 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3511 -3.2826 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5387 -2.2876 3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5571 -3.5451 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 -3.9964 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 -5.3950 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9698 -3.9259 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 30 1 0 0 0 0 2 20 1 0 0 0 0 2 61 1 0 0 0 0 3 26 2 0 0 0 0 4 34 1 0 0 0 0 4 37 1 0 0 0 0 5 35 1 0 0 0 0 5 38 1 0 0 0 0 6 30 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 33 1 0 0 0 0 10 16 2 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 23 2 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 22 31 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 32 2 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 36 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 31 34 1 0 0 0 0 31 56 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > DB12222 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RVFGKBWWUQOIOU-NDEPHWFRSA-N/SDF?record_type=3d > CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=C4OCCOC4=CC1=C3CN1CCN(C)CC1)C2=O > InChI=1S/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3/t28-/m0/s1 > RVFGKBWWUQOIOU-NDEPHWFRSA-N > C28H30N4O6 > 518.57 > 518.216534702 > 8 > 68 > 56.179327834736185 > 1 > 1 > 0 > 0 > (18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosa-1(14),2,4,10,12,15,17(22)-heptaene-19,23-dione > 1.66 > 0.5218921093333335 > -2.86 > 0 > 7 > 1 > 11.71059750794143 > 7.861537251238797 > 104.67000000000002 > 140.04269999999997 > 3 > 0 > 7.13e-01 g/l > (18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosa-1(14),2,4,10,12,15,17(22)-heptaene-19,23-dione > 0 $$$$