Mrv1909 11291916192D 57 60 0 0 0 0 999 V2000 -3.0036 -2.0639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5752 -2.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 -1.4510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1243 -0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1359 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 2.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6511 1.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 0.9142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 1.5782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0598 2.1284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5405 2.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 1.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 2.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 1.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 2.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 2.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 3.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 0.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 1.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -0.9477 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.5535 -1.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 -2.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 -0.9263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -2.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 -2.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 -1.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 -2.2987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 -1.7653 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5152 -1.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3896 -2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 -1.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -0.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 0.9317 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -2.9001 2.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 1.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 -1.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 -1.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 -2.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 -3.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 0.0763 0.0000 Pd 0 2 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 6 0 0 0 14 18 1 1 0 0 0 14 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 13 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 2 0 0 0 0 24 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 32 2 0 0 0 0 34 33 1 0 0 0 0 1 34 1 0 0 0 0 34 35 2 0 0 0 0 4 35 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 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 43 45 2 0 0 0 0 43 46 1 0 0 0 0 39 47 2 0 0 0 0 38 30 1 0 0 0 0 48 9 1 0 0 0 0 6 48 1 0 0 0 0 8 49 1 0 0 0 0 7 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 3 53 1 1 0 0 0 3 54 1 0 0 0 0 1 55 1 6 0 0 0 55 56 1 0 0 0 0 M CHG 3 31 -1 48 -1 57 2 M END > DB15575 > drugbank > [Pd++].[H][C@]1(C)\C2=C\C3=C(C(C)=O)C(C)=C([N-]3)\C=C3/N=C(/C(/CC(=O)OC)=C4\[N-]\C(=C/C(=N2)[C@]1([H])CC)C(C)=C4C(=O)NCCS(O)(=O)=O)[C@@]([H])(CCC(O)=O)[C@]3([H])C > InChI=1S/C37H45N5O9S.Pd/c1-8-22-17(2)25-16-30-33(21(6)43)19(4)27(40-30)14-26-18(3)23(9-10-31(44)45)35(41-26)24(13-32(46)51-7)36-34(37(47)38-11-12-52(48,49)50)20(5)28(42-36)15-29(22)39-25;/h14-18,22-23H,8-13H2,1-7H3,(H5,38,39,40,41,42,43,44,45,47,48,49,50);/q;+2/p-2/t17-,18+,22-,23+;/m1./s1 > MZRDSGWDVDESRC-VNWQTDIGSA-L > C37H43N5O9PdS > 840.26 > 839.181629 > 12 > 96 > 78.89329798263755 > 0 > 3 > 0 > 0 > palladium(2+) (4S,5S,14R,15R)-10-acetyl-4-(2-carboxyethyl)-15-ethyl-2-(2-methoxy-2-oxoethyl)-5,9,14,19-tetramethyl-20-[(2-sulfoethyl)carbamoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaene-21,23-diide > 2.76 > -0.2694747999840856 > -4.42 > 1 > 5 > -2 > 3.652219293411576 > -1.1544485901458597 > 6.03206853841102 > 215.7 > 193.49250000000004 > 12 > 0 > 3.44e-02 g/l > palladium(2+) (4S,5S,14R,15R)-10-acetyl-4-(2-carboxyethyl)-15-ethyl-2-(2-methoxy-2-oxoethyl)-5,9,14,19-tetramethyl-20-[(2-sulfoethyl)carbamoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaene-21,23-diide > 0 > DB15575 > approved; experimental > Padeliporfin > Padeliporfin > Tookad > Padeliporfin potassium $$$$