321 -OEChem-10051723553D 92 96 0 0 0 0 0 0 0999 V2000 4.7366 5.5594 -0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -5.1042 2.9894 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -6.1897 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1865 2.9290 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4810 4.1932 -1.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -4.0171 4.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 -6.2739 -2.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7633 0.7423 0.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -0.8249 -1.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 1.5902 1.5603 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 0.2059 -2.6778 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 2.1938 0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 0.0552 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 0.4465 1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 -1.0613 -2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 0.0738 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 -0.5663 -2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 1.7076 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 -1.3051 -3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 0.1432 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 1.6501 2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 1.3739 -1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 2.3221 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 2.7341 2.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 0.8353 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 -0.1932 2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 -1.9483 -2.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 1.6068 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 0.4451 -2.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -1.1920 -2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 0.5636 3.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 1.9928 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 1.9027 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -1.4329 3.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -3.4226 -2.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 1.1940 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 1.0310 -4.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6491 -1.7344 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 0.2581 4.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4681 2.0551 3.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 3.2988 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 -2.7301 2.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 -4.1103 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9314 2.3501 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 4.3636 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -3.9841 3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 -5.6204 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3665 1.8933 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9621 -0.9173 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 0.7774 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 -2.3743 -3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -1.0279 -4.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 1.2465 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 2.2209 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 3.0216 3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 3.6368 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -1.5173 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 2.2548 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 1.0606 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6115 2.3646 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3795 1.9598 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 1.6359 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 -1.4832 3.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -1.4003 4.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 -3.7138 -3.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -3.8380 -2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2587 0.6740 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0570 0.4442 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 2.0478 -4.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 1.0908 -4.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 0.4188 -4.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 -1.0816 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8371 -2.7191 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -1.8276 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -0.6353 4.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 1.0764 4.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 0.0754 5.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 1.0840 3.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 2.8064 3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 2.3202 3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 3.2585 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5364 3.6099 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -2.7837 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 -2.7253 3.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 -3.7665 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -3.8396 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8912 3.0739 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6411 2.8610 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 6.2505 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 -5.9207 3.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 -7.1691 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1162 2.6371 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 1 89 1 0 0 0 0 2 46 1 0 0 0 0 2 90 1 0 0 0 0 3 47 1 0 0 0 0 3 91 1 0 0 0 0 4 48 1 0 0 0 0 4 92 1 0 0 0 0 5 45 2 0 0 0 0 6 46 2 0 0 0 0 7 47 2 0 0 0 0 8 48 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 57 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 58 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 59 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 12 60 1 0 0 0 0 13 16 1 0 0 0 0 13 25 2 0 0 0 0 14 16 1 0 0 0 0 14 26 2 0 0 0 0 15 19 1 0 0 0 0 15 27 2 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 29 2 0 0 0 0 18 22 1 0 0 0 0 18 28 2 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 30 2 0 0 0 0 21 24 1 0 0 0 0 21 31 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 32 2 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 25 33 1 0 0 0 0 26 31 1 0 0 0 0 26 34 1 0 0 0 0 27 30 1 0 0 0 0 27 35 1 0 0 0 0 28 32 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 42 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 43 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 44 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 45 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 42 46 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 47 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 44 48 1 0 0 0 0 44 87 1 0 0 0 0 44 88 1 0 0 0 0 M END > DB04461 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NIUVHXTXUXOFEB-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C2CC3=C(C)C(CCC(O)=O)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3 > InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) > NIUVHXTXUXOFEB-UHFFFAOYSA-N > C36H44N4O8 > 660.7566 > 660.315914404 > 8 > 92 > -3.9879824541275553 > 72.85338000201646 > 0 > 8 > 0 > 0 > 3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid > 1.96 > 4.891239218666666 > -4.77 > 1 > -4 > 5 > -4 > 4.229360781234833 > 3.8015317067975603 > 212.35999999999996 > 181.86080000000013 > 12 > 0 > 1.12e-02 g/l > biotin > 0 $$$$