6445230 -OEChem-10061700233D 67 73 0 1 0 0 0 0 0999 V2000 -0.6524 1.0289 -2.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 2.2233 1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 -1.3160 -3.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 3.2511 -0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1925 -3.1487 0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 0.4392 -0.0555 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0699 2.6085 0.1929 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 1.0081 -0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8573 0.9406 0.8109 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0196 -0.1085 0.7966 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0430 1.7000 -0.8597 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4271 1.5251 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -0.3492 -1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 0.6525 1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 1.5904 0.3163 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5257 -1.5390 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 0.7015 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 1.6678 1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 -1.5487 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 -0.2587 -1.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -0.3195 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 -0.5559 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6956 -1.9470 1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 -1.2994 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -2.7031 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 -1.3831 -2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -2.6158 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 3.9950 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 2.3705 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8480 0.9337 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2084 0.2831 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 -1.0883 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0206 -1.7645 2.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7575 -1.9410 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3502 -3.0329 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 -0.1645 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 2.7406 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 1.5093 -2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 2.5755 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -0.3604 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 0.7327 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5161 0.6040 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3598 -2.1772 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 -2.0111 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6165 -0.2375 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 1.2631 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 1.4491 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 2.6672 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 0.2689 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 -1.2607 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5780 0.2913 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 2.9169 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3921 -2.0681 3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4006 -2.7628 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6019 -1.6685 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6145 -0.9932 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -3.6792 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 -3.5342 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 4.3832 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 4.5924 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 4.1068 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 -2.2144 -3.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 0.4785 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 0.8396 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 -1.4009 3.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5841 -1.8799 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 -3.9212 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 52 1 0 0 0 0 3 26 1 0 0 0 0 3 62 1 0 0 0 0 4 29 2 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 19 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 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > DB13471 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XGZZHZMWIXFATA-UEZBDDGYSA-N/SDF?record_type=3d > CN([C@@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)\C=C\C1=COC=C1 > InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1 > XGZZHZMWIXFATA-UEZBDDGYSA-N > C28H32N2O5 > 476.573 > 476.231122138 > 5 > 67 > 51.16400415410539 > 1 > 2 > 0 > 0 > (2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-yl]-3-(furan-3-yl)-N-methylprop-2-enamide > 3.24 > 2.2386598117876972 > -3.47 > 0 > 7 > 1 > 13.615845904168754 > 10.292828454162096 > 9.505232316263877 > 86.38000000000001 > 131.32649999999998 > 5 > 1 > 1.62e-01 g/l > (2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-yl]-3-(furan-3-yl)-N-methylprop-2-enamide > 0 $$$$