landiolol CDK 0223171739 null 36 38 0 0 0 0 0 0 0 0999 V2000 -2.5487 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4065 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1209 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3091 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7760 -1.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3891 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4577 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2202 -2.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1722 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4577 -0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7412 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7412 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4536 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4536 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 13 11 1 6 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 20 17 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 6 0 0 0 23 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 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEBI:135809 > landiolol > 2 > landiolol hydrochloride; landiolol HCl > C25H39N3O8 > 509.593 > 509.27372 > 0 > C(CC(OC[C@H]1OC(OC1)(C)C)=O)C2=CC=C(C=C2)OC[C@H](CNCCNC(=O)N3CCOCC3)O > InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1 > WMDSZGFJQKSLLH-RBBKRZOGSA-N > 133242-30-5 $$$$