Marvin 01111013512D 67 72 0 0 0 0 999 V2000 21.3726 -9.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6580 -10.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3726 -9.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0873 -10.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9432 -9.9767 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 20.6580 -11.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0873 -8.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6580 -8.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8019 -9.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9432 -9.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2286 -9.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2235 -10.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9432 -11.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8019 -9.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5164 -10.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5140 -9.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2339 -11.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9486 -12.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5164 -8.7351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2311 -9.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7994 -9.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5140 -11.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2339 -12.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2311 -9.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0899 -9.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7994 -8.7405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5140 -12.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7994 -11.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3754 -9.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7994 -12.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0848 -11.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6607 -9.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0848 -12.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9461 -9.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2315 -9.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5168 -9.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8023 -9.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0928 -9.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3781 -10.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0875 -8.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6636 -9.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9541 -10.0080 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2342 -10.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9541 -9.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6636 -10.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5196 -10.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2342 -11.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2342 -8.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5196 -9.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8102 -10.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9489 -11.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8102 -8.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0903 -10.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6583 -11.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9436 -12.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0903 -9.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3809 -10.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3781 -11.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6583 -12.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3809 -8.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 -10.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3781 -12.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0928 -11.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 -9.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0928 -12.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8023 -11.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8023 -12.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 46 49 2 0 0 0 0 46 50 1 0 0 0 0 47 51 1 0 0 0 0 49 52 1 0 0 0 0 50 53 2 0 0 0 0 51 54 2 0 0 0 0 51 55 1 0 0 0 0 52 56 2 0 0 0 0 53 57 1 0 0 0 0 54 58 1 0 0 0 0 55 59 2 0 0 0 0 56 60 1 0 0 0 0 57 61 1 0 0 0 0 58 62 2 0 0 0 0 58 63 1 0 0 0 0 60 64 1 0 0 0 0 62 65 1 0 0 0 0 63 66 1 0 0 0 0 65 67 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 23 27 1 0 0 0 0 48 49 1 0 0 0 0 53 56 1 0 0 0 0 59 62 1 0 0 0 0 M CHG 2 5 1 42 1 M END > CHEBI:2914 > atracurium > A diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. > 3 > CHEBI:406485; CHEBI:340391 > Atracurium; ATRACURIUM; 1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium > 2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] > C53H72N2O12 > 929.14500 > 928.50743 > 2 > COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC > InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2 > YXSLJKQTIDHPOT-UHFFFAOYSA-N > 1523633 > 64228-79-1 > 64228-79-1 > DB00732 > C07548 > LSM-5147 > Atracurium > 15225721; 11123992 $$$$