86289501 -OEChem-04232117283D 80 81 0 1 0 0 0 0 0999 V2000 6.1300 1.9226 -1.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 2.3229 1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 1.6819 -2.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -3.4141 -0.5512 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8542 -2.9035 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0848 -2.4693 0.3698 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5841 -2.9808 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 -2.3781 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -3.1250 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 -1.6610 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0261 -1.7618 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2566 -1.4729 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 -4.9076 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4757 -1.6794 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5076 -3.9164 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -0.0159 0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6106 -0.9310 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 0.5593 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1699 0.0646 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 0.4797 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 0.8005 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7277 1.4299 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 2.1212 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 2.0314 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 1.8494 -1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 2.1805 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 2.1473 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 1.9754 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 1.8226 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 1.6406 -3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 2.2901 2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 1.9466 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 2.2610 2.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 2.0895 2.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 -2.8972 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -3.4524 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 -1.8541 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1219 -1.9456 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -2.4651 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -4.0317 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 -1.3223 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5189 -2.8726 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 -3.7309 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 -3.4615 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -1.0163 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 -1.3686 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 -2.3026 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 -0.7559 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -2.1151 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -1.8185 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 -5.4870 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 -5.0974 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -5.2956 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 -2.6779 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0733 -1.1710 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 -4.5217 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 -4.3827 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5368 -3.9808 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 0.6031 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6780 -0.8703 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1691 -1.5265 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 0.5369 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 0.0038 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5205 1.1006 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8823 -0.5065 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 -0.3380 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 0.0259 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4745 2.4773 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4628 1.1896 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8158 1.3543 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 2.4612 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8131 2.9162 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 2.2423 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 0.7694 -3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 2.5194 -3.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 1.4513 -3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 2.4251 3.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 1.8162 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 2.3719 3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 2.0670 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 73 1 0 0 0 0 2 26 2 0 0 0 0 3 29 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 35 1 0 0 0 0 5 7 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 14 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 16 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 17 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 59 1 0 0 0 0 17 20 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 24 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 32 2 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 33 1 0 0 0 0 31 77 1 0 0 0 0 32 34 1 0 0 0 0 32 78 1 0 0 0 0 33 34 2 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 M END > DBMET03367 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RYJLHGDNDDQPAO-BHQHQDIUSA-N/SDF?record_type=3d > CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O > InChI=1S/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+/t22-,23+,25?/m1/s1 > RYJLHGDNDDQPAO-BHQHQDIUSA-N > C31H46O3 > 466.706 > 466.344695341 > 3 > 80 > 1.7772427092716547e-09 > 57.040817823006876 > 0 > 1 > 0 > 0 > 2-[(2E,7R,11S)-16-hydroxy-3,7,11,15-tetramethylhexadec-2-en-1-yl]-3-methyl-1,4-dihydronaphthalene-1,4-dione > 7.65 > 8.337720921666666 > -6.19 > 0 > 0 > 2 > 0 > 17.418322874869105 > -1.7410241473949428 > 54.370000000000005 > 144.8085 > 15 > 0 > 3.04e-04 g/l > 2-methyl-3-[(2E)-3-methylhex-2-en-1-yl]naphthalene-1,4-dione > 0 $$$$