Mrv1909 05201915182D 87 96 0 0 0 0 999 V2000 -6.5921 -3.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1036 -3.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9199 -3.5915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7987 -4.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2218 -5.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0446 -5.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6572 -5.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8994 -6.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3760 -7.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5725 -7.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2239 -7.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 -8.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 -7.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 -7.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 -8.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -8.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 -9.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 -10.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -9.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 -7.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -7.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 -6.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 -6.8303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 -5.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 -5.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2303 -5.1088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 -4.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3694 -4.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 -4.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9392 -5.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 -3.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -4.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 -4.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -4.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 -3.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -3.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -2.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -0.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 3.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 4.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 4.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 2.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 3.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 4.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 4.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9135 -8.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8728 -9.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1389 -9.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 -10.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7914 -10.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 -10.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5769 -8.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3412 -8.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 13 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 7 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 40 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 52 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 50 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 48 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 46 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 70 76 2 0 0 0 0 44 76 1 0 0 0 0 76 77 1 0 0 0 0 42 78 2 0 0 0 0 39 78 1 0 0 0 0 78 79 1 0 0 0 0 11 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 80 86 2 0 0 0 0 9 86 1 0 0 0 0 86 87 1 0 0 0 0 M END > DB15351 > drugbank > CC(O)C1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4C(C)OC(C)C1=C2NC(\C=C4/N=C(/C=C5\N\C(=C/C6=N/C(=C\2)/C(C)=C6C(C)O)C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)=C1C)/C(CCC(O)=O)=C3C > InChI=1S/C68H74N8O11/c1-29-41(13-17-61(79)80)53-28-56-44(16-20-64(85)86)32(4)48(72-56)24-59-68(36(8)52(76-59)25-58-65(37(9)77)33(5)49(73-58)21-45(29)69-53)40(12)87-39(11)67-35(7)50-22-46-30(2)42(14-18-62(81)82)54(70-46)27-55-43(15-19-63(83)84)31(3)47(71-55)23-57-66(38(10)78)34(6)51(74-57)26-60(67)75-50/h21-28,37-40,71-73,75,77-78H,13-20H2,1-12H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86)/b45-21-,46-22-,47-23-,48-24-,49-21-,50-22-,51-26-,52-25-,53-28-,54-27-,55-27-,56-28-,57-23-,58-25-,59-24-,60-26- > VAYJWFGRGMQINH-STKOUIOXSA-N > C68H74N8O11 > 1179.385 > 1178.547705235 > 15 > 161 > 139.88536226493898 > 0 > 10 > 0 > 0 > 3-[15-(1-{1-[10,14-bis(2-carboxyethyl)-19-(1-hydroxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]ethoxy}ethyl)-20-(2-carboxyethyl)-10-(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid > 4.79 > 10.125020307148453 > -4.75 > 1 > 10 > -4 > 3.8215955957727425 > 3.4509707863974017 > 5.364231335158472 > 313.61 > 330.30589999999995 > 18 > 0 > 2.08e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 > DB15351 > investigational > Dihematoporphyrin ether > bis-1-(8-(1-hydroxyethyl)deuteroporphyrin-3-yl)ethyl ether; DHP ether; Dihematoporphyrin ether $$$$