Mrv1652305301723422D 64 68 0 0 0 0 999 V2000 -0.7084 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 -0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -2.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4584 -2.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -4.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.4620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4584 2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 3.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 4.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 2.0454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -2.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 -3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 -4.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 -4.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -1.4546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8458 1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 2.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 4.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 4.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 4.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 2.0454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0208 1.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6458 0.7121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0833 -0.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -0.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -2.0379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4708 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -0.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 2.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 2.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -0.7046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8875 1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 1.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 24 2 0 0 0 0 7 24 1 0 0 0 0 12 6 1 0 0 0 0 10 6 1 0 0 0 0 11 7 2 0 0 0 0 48 7 1 0 0 0 0 5 10 2 0 0 0 0 25 12 1 0 0 0 0 5 25 1 0 0 0 0 4 5 1 0 0 0 0 3 4 2 0 0 0 0 9 3 1 0 0 0 0 18 3 1 0 0 0 0 2 9 2 0 0 0 0 22 18 1 0 0 0 0 22 2 1 0 0 0 0 23 2 1 0 0 0 0 1 23 2 0 0 0 0 8 1 1 0 0 0 0 40 1 1 0 0 0 0 42 8 1 0 0 0 0 41 42 1 0 0 0 0 40 41 1 0 0 0 0 11 59 1 0 0 0 0 31 59 1 0 0 0 0 31 48 1 0 0 0 0 59 42 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 60 1 6 0 0 0 22 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 48 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 46 1 1 0 0 0 41 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 40 35 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 44 46 1 0 0 0 0 45 44 1 0 0 0 0 44 43 2 0 0 0 0 59 56 1 1 0 0 0 48 47 1 1 0 0 0 42 49 1 6 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 22 54 1 6 0 0 0 41 55 1 6 0 0 0 60 61 1 0 0 0 0 61 63 1 0 0 0 0 63 62 2 0 0 0 0 63 64 1 0 0 0 0 M END > DB02460 > drugbank > [H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(\C)=C5/N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O > InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 > MYMATQFDUQLSCD-IPUCCYEASA-N > C45H60N4O14 > 880.989 > 880.410602628 > 18 > 123 > 90.53173412687707 > 0 > 8 > 0 > 0 > 3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,14,18-tris(2-carboxyethyl)-3,8,19-tris(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propanoic acid > 1.19 > 0.6459510515980811 > -4.79 > 1 > 5 > -4 > 3.7629896349336875 > 3.386519138923358 > 8.708396748548301 > 310.21 > 225.6451000000002 > 18 > 0 > 1.43e-02 g/l > 3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,14,18-tris(2-carboxyethyl)-3,8,19-tris(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propanoic acid > 0 > DB02460 > EXPT00986 > experimental > Hydrogenobyrinic acid > Hydrogenobyrinate; Hydrogenobyrinic acid; Hydrogenobyrinsäure $$$$