6000 -OEChem-10051719313D 86 92 0 1 0 0 0 0 0999 V2000 -2.0446 0.8839 -1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 3.4869 -0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3615 3.3341 -1.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -2.2225 -0.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -3.9278 1.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 -2.4779 -2.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 -2.7391 -0.1960 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8851 2.7454 1.6946 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.0923 -1.4967 -0.1465 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1507 -2.6006 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -0.1733 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 -1.3123 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 -1.4902 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 -0.0883 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 -4.0529 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 -2.8577 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 0.9943 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -2.1983 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8203 1.1548 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 2.2212 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 2.3025 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 -1.9505 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 -3.0362 2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 2.0979 1.1484 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9656 0.8395 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 3.1584 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 2.9145 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -2.5017 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 0.6624 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3492 1.6130 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 1.5858 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -3.6227 2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 2.6992 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -3.3559 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 -0.1480 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 -1.2628 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4276 -0.4636 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3943 2.0559 2.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 1.7405 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 2.0300 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4180 -1.4083 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 2.3018 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 2.5855 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6924 4.3137 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 -2.3341 -3.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 -1.5930 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6772 -2.6364 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 -3.4757 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4768 -1.1163 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7201 -1.4726 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 -1.8521 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 -0.4575 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 -4.0959 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 -4.0977 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9873 -4.8822 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 -1.9284 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 -3.0501 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 -3.6896 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 1.2199 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -1.2941 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 -3.2343 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 1.8070 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 3.4722 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 4.0660 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8029 3.4095 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 3.6145 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0776 1.0946 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8523 1.8587 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -4.2752 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 3.0656 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 -0.0138 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3935 -0.6058 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2635 2.5848 3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 1.0186 2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 2.0527 3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 1.3905 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 1.9138 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 2.3779 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 2.8880 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 4.5981 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0384 3.7973 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2881 5.2206 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 -3.7135 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -1.5305 -3.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 -2.1309 -3.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -3.2720 -3.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 31 1 0 0 0 0 2 21 1 0 0 0 0 2 44 1 0 0 0 0 3 20 1 0 0 0 0 3 70 1 0 0 0 0 4 28 1 0 0 0 0 4 36 1 0 0 0 0 5 34 1 0 0 0 0 5 83 1 0 0 0 0 6 41 1 0 0 0 0 6 45 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 18 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 19 2 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 20 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 59 1 0 0 0 0 20 21 2 0 0 0 0 22 28 1 0 0 0 0 22 60 1 0 0 0 0 23 32 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 62 1 0 0 0 0 25 29 1 0 0 0 0 25 35 2 0 0 0 0 26 33 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 30 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 34 2 0 0 0 0 29 30 1 0 0 0 0 29 37 2 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 39 2 0 0 0 0 31 40 1 0 0 0 0 32 34 1 0 0 0 0 32 69 1 0 0 0 0 33 42 2 0 0 0 0 33 43 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 41 2 0 0 0 0 37 41 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 42 1 0 0 0 0 39 76 1 0 0 0 0 40 43 2 0 0 0 0 40 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 M CHG 1 7 1 M END > DB01199 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JFJZZMVDLULRGK-URLMMPGGSA-O/SDF?record_type=3d > [H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3 > InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 > JFJZZMVDLULRGK-URLMMPGGSA-O > C37H41N2O6 > 609.7312 > 609.296462054 > 5 > 86 > 1.8525381234759597 > 67.43344172962497 > 1 > 2 > 1 > 0 > (1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-15-ium > 3.12 > 3.234013992404232 > -6.30 > 0 > 2 > 7 > 2 > 9.141576041608575 > 8.541543930479135 > 7.975523646790898 > 80.62 > 187.06359999999987 > 2 > 0 > 3.23e-04 g/l > tetrahydrofolic acid > 0 $$$$