Mrv1902 03111916572D 70 75 0 0 1 0 999 V2000 -2.1717 2.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 2.8670 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0 -3.4165 3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4165 4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 4.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 5.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 5.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 5.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 4.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 3.2795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2730 2.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 4.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 2.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 2.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 4.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 5.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 5.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 5.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 6.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 6.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 6.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 2.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 0.0525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 -0.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -1.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -2.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 -2.9051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 -2.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -3.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 -3.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 -2.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 -2.8463 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0 0.8981 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -2.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 -2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -3.2588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6125 -4.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 -4.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 -5.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -5.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 -5.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 -4.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 -5.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 -6.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -6.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 -6.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -5.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -5.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -3.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 -2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -1.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 -3.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 -1.9867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 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 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 1 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 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 8 25 1 0 0 0 0 25 26 1 0 0 0 0 7 27 1 0 0 0 0 27 28 1 0 0 0 0 2 29 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 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 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 43 52 1 0 0 0 0 52 53 1 6 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 53 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 56 61 1 0 0 0 0 61 62 1 0 0 0 0 55 63 1 0 0 0 0 63 64 1 0 0 0 0 49 65 1 0 0 0 0 65 66 1 0 0 0 0 48 67 1 0 0 0 0 67 68 1 0 0 0 0 43 69 1 6 0 0 0 35 70 1 0 0 0 0 M CHG 2 2 1 43 1 M END > DB05710 > drugbank > COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@@+]2(C)CCCOC(=O)C(\Cl)=C\C(=O)OCCC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@@H]2C2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC > InChI=1S/C53H69ClN2O14/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10/h24-32,40,50H,13-23H2,1-12H3/q+2/b39-32-/t40-,50+,55-,56+/m1/s1 > ZQLDXCSTJFLRPY-RWBXLJKRSA-N > C53H69ClN2O14 > 993.58 > 992.4426355 > 12 > 139 > 107.61382376707516 > 0 > 0 > 2 > 0 > (1S,2R)-2-(3-{[(2Z)-3-chloro-4-{3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-4-oxobut-2-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium > 3.55 > -1.251819775943494 > -7.53 > 1 > 6 > 2 > 18.687141274931353 > 17.90854236632316 > -4.119835863619178 > 144.9 > 290.3297 > 25 > 0 > 3.11e-05 g/l > nomifensine maleate > 0 > DB05710 > investigational > Gantacurium > Gantacurium chloride $$$$