Mrv1533004191515442D 25 30 0 0 0 0 999 V2000 3.6077 -1.1894 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8068 -0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.4754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -0.6161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 -1.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 0.8818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 1.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 2.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 2.1227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 -0.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 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 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 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 8 18 1 0 0 0 0 18 19 2 0 0 0 0 17 20 2 0 0 0 0 10 20 1 0 0 0 0 14 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > NP0150946 > NP-MRD > BrC1=CC23CC(NC4=C2C2=NCCC5=CNC(=C25)C4=O)SC3=CC1=O > InChI=1S/C18H12BrN3O2S/c19-8-4-18-5-11(25-10(18)3-9(8)23)22-16-13(18)14-12-7(1-2-20-14)6-21-15(12)17(16)24/h3-4,6,11,21-22H,1-2,5H2 > SVKKMXJIWIOCJC-UHFFFAOYSA-N > C18H12BrN3O2S > 414.28 > 412.983361 > 4 > 37 > 36.76414467284038 > 1 > 2 > 0 > 1 > 5-bromo-9-thia-11,15,20-triazahexacyclo[12.6.1.1³,¹⁰.0²,¹².0³,⁸.0¹⁷,²¹]docosa-1(20),2(12),4,7,14(21),16-hexaene-6,13-dione > 2.52 > 1.0081826423333333 > -3.53 > 0 > 6 > 1 > 19.205817257585895 > 13.286908455041917 > 7.607750332747243 > 74.32 > 103.96099999999998 > 0 > 1 > 1.22e-01 g/l > 5-bromo-9-thia-11,15,20-triazahexacyclo[12.6.1.1³,¹⁰.0²,¹².0³,⁸.0¹⁷,²¹]docosa-1(20),2(12),4,7,14(21),16-hexaene-6,13-dione > 0 > NP0150946 > 5-bromo-9-thia-11,15,20-triazahexacyclo[12.6.1.1³,¹⁰.0²,¹².0³,⁸.0¹⁷,²¹]docosa-1(20),2(12),4,7,14(21),16-hexaene-6,13-dione $$$$