Mrv1652309122217372D 22 24 0 0 1 0 999 V2000 5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4452 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -0.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 -1.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 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 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 1 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 7 21 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 1 0 0 0 M END > NP0330356 > NP-MRD > CC(C)C1=CC=C2C(=C1)C(=O)C[C@H]1[C@](C)(CCC[C@]21C)OO > InChI=1S/C19H26O3/c1-12(2)13-6-7-15-14(10-13)16(20)11-17-18(15,3)8-5-9-19(17,4)22-21/h6-7,10,12,17,21H,5,8-9,11H2,1-4H3/t17-,18-,19+/m1/s1 > TXROUTHBEADSBS-QRVBRYPASA-N > C19H26O3 > 302.414 > 302.188194697 > 3 > 48 > 34.83241837803547 > 1 > 1 > 0 > 1 > (1S,4aS,10aR)-1-hydroperoxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one > 4.246777807666668 > 0 > 3 > 0 > 14.972788504897128 > 11.714828681021803 > -4.235337962672049 > 46.53 > 87.0705 > 2 > 1 > (1S,4aS,10aR)-1-hydroperoxy-7-isopropyl-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one > 0 > NP0330356 > (1s,4as,10ar)-1-hydroperoxy-7-isopropyl-1,4a-dimethyl-3,4,10,10a-tetrahydro-2h-phenanthren-9-one $$$$