6398761 -OEChem-10061700053D 72 74 0 1 0 0 0 0 0999 V2000 3.6687 0.2176 -0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6494 -2.1492 1.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3546 -1.8697 1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -2.8146 -0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 1.7484 0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0486 2.1570 -0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3109 2.1694 -0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2616 1.5787 -1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 1.7265 -1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 2.5432 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 1.8619 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 1.6408 -0.3008 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2410 0.2298 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 2.3237 2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 2.5524 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 2.0897 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 1.0850 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 -0.3273 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 0.8358 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 -1.8518 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 0.0576 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1887 -2.5646 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7706 -0.2159 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 -0.6162 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 -1.7103 0.9536 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8491 -2.0797 -1.2256 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1434 -2.3330 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2880 -2.2308 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 -4.0803 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 0.0258 -2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 3.2525 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 3.2685 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 2.1149 -2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 0.5205 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 2.4792 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 0.7761 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 2.2653 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 3.6160 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 2.0134 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 -0.1163 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -0.0085 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.3891 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 3.0008 3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 1.3068 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 2.2929 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 3.6306 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 1.4991 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 2.0148 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 3.1448 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 0.5912 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.0615 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 0.0579 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 1.2807 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -2.1241 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 -2.2049 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6177 0.3196 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6872 0.1841 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3397 -2.2193 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 -2.4659 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -3.4115 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0031 -1.9293 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9772 -2.4634 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1986 -2.8015 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5830 -1.1773 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6347 -4.4682 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 -4.6003 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2248 -4.3435 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9521 -1.2278 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 -0.5039 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 1.0919 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5434 -2.8227 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 -2.6616 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 22 1 0 0 0 0 2 68 1 0 0 0 0 3 25 1 0 0 0 0 3 71 1 0 0 0 0 4 26 1 0 0 0 0 4 72 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 M END > DB06272 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DTXXSJZBSTYZKE-ZDQKKZTESA-N/SDF?record_type=3d > [H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)OCCC(C)(C)O)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C > InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1 > DTXXSJZBSTYZKE-ZDQKKZTESA-N > C26H42O4 > 418.6093 > 418.308309832 > 4 > 72 > -5.6044174251821874e-08 > 50.08779370020617 > 1 > 3 > 0 > 0 > (1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 4.50 > 2.7929602256666675 > -4.45 > 1 > 0 > 3 > 0 > 15.052180234613292 > 14.344487360726392 > -2.6581679197757406 > 69.92 > 123.83059999999996 > 6 > 1 > 1.50e-02 g/l > tetrahydrofolic acid > 0 $$$$