CDK 1030232201 31 35 0 0 0 0 0 0 0 0999 V2000 5.0013 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 -1.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9050 -2.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -2.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 1.3770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 2.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 2.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 3.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 3.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 4.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8592 4.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 1 0 0 0 4 8 1 0 0 0 0 9 4 1 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 14 8 1 0 0 0 0 9 15 1 6 0 0 0 9 16 1 0 0 0 0 11 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 1 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 16 18 2 0 0 0 0 21 23 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEBI:210677 > Hydrocycloprostatin B > 2 > (1S,2S,12S)-1,2,15-trihydroxy-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione > C22H25N3O6 > 427.457 > 427.17434 > 0 > O=C1N2C(O)(C(=O)N3[C@]1(O)[C@@H](O)C=4C5=C(C=C(OC)C=C5)NC4[C@@H]3C=C(C)C)CCC2 > InChI=1S/C22H25N3O6/c1-11(2)9-15-17-16(13-6-5-12(31-3)10-14(13)23-17)18(26)22(30)20(28)24-8-4-7-21(24,29)19(27)25(15)22/h5-6,9-10,15,18,23,26,29-30H,4,7-8H2,1-3H3/t15-,18-,21?,22-/m0/s1 > IMHUEQFKKFHEOM-KZAMVRPQSA-N $$$$