447545 -OEChem-10051720343D 81 87 0 1 0 0 0 0 0999 V2000 5.7812 -1.4270 2.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 3.5022 1.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 2.2325 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1634 -0.6908 -1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 5.8736 -2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1204 6.1613 0.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6797 -2.8617 -1.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -1.0748 -0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5317 -1.3956 -3.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 -1.5182 -2.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 -4.3569 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2393 0.6059 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 2.9986 -2.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 -0.9418 0.9536 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8775 -0.0037 2.1731 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5385 3.7075 -1.2154 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1321 -1.2996 0.2514 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6655 4.9693 -1.1699 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2136 2.7893 -0.0264 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7914 5.6526 0.1977 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4982 4.6463 1.3184 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1709 0.9481 0.4385 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1351 -0.1084 -0.6355 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2534 -2.7620 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 0.6793 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 -1.0197 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 -0.3250 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -0.7624 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 5.2316 2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 0.6891 2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 -0.8031 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 1.2926 1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 -1.6287 -1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 2.0994 -2.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0605 2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 -1.7080 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 -2.6869 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 -2.3217 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 -3.9923 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 -3.2943 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 -1.0125 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -4.9488 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1489 -2.9291 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 -4.6033 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7881 -0.6672 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6098 -1.6238 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0841 -3.9081 1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3457 1.5356 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8093 0.4680 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 4.0394 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9989 -0.9634 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 4.7078 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 1.9877 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 6.5136 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 4.3106 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 0.8621 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 0.3612 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7309 -3.4200 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2991 -3.0802 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 3.6749 -3.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 -1.5164 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 5.4954 2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 4.4909 3.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 6.1213 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 6.6627 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 2.0150 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 5.4190 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 1.3251 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 1.5845 -3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 2.6464 -2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8426 -0.2864 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 -5.9693 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9828 -5.3831 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6094 -1.3397 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2985 -4.7377 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 -4.2969 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 -3.4495 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -5.2979 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8651 2.4984 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 1.2465 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 1.6909 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 18 1 0 0 0 0 5 65 1 0 0 0 0 6 20 1 0 0 0 0 6 67 1 0 0 0 0 7 24 1 0 0 0 0 7 33 1 0 0 0 0 8 23 1 0 0 0 0 8 36 1 0 0 0 0 9 33 2 0 0 0 0 10 36 2 0 0 0 0 11 39 1 0 0 0 0 11 78 1 0 0 0 0 12 45 1 0 0 0 0 12 48 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 30 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 32 2 0 0 0 0 26 31 3 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 35 3 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 2 0 0 0 0 41 71 1 0 0 0 0 42 44 2 0 0 0 0 42 72 1 0 0 0 0 43 46 2 0 0 0 0 43 47 1 0 0 0 0 44 73 1 0 0 0 0 45 46 1 0 0 0 0 46 74 1 0 0 0 0 47 75 1 0 0 0 0 47 76 1 0 0 0 0 47 77 1 0 0 0 0 48 79 1 0 0 0 0 48 80 1 0 0 0 0 48 81 1 0 0 0 0 M END > DB04408 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QZGIWPZCWHMVQL-UIYAJPBUSA-N/SDF?record_type=3d > [H]\C1=C2\C(=C[C@@]([H])(OC(=O)C3=C(O)C=CC4=C3C=C(OC)C=C4C)[C@]2([H])O[C@@]2([H])O[C@]([H])(C)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])NC)C#C[C@@]2(O[C@]2([H])C#C1)[C@@]1([H])COC(=O)O1 > InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 > QZGIWPZCWHMVQL-UIYAJPBUSA-N > C35H33NO12 > 659.636 > 659.200275525 > 11 > 81 > 0.9230790546471132 > 67.23318053304828 > 0 > 4 > 0 > 0 > (4S,6R,9E,11R,12R)-11-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate > 2.18 > 3.577802187586125 > -4.39 > 1 > 1 > 7 > 1 > 12.962270865812911 > 9.519114183301056 > 8.098781932113795 > 174.76999999999995 > 167.3811 > 8 > 0 > 2.67e-02 g/l > tetrahydrofolic acid > 0 $$$$