Marvin 11211115172D 37 39 0 0 1 0 999 V2000 7.6933 -3.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 -3.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2644 -3.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 -3.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 -3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 -3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -3.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 -3.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -3.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -3.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 -3.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1676 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9925 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3233 -3.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5738 -4.8908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5738 -4.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5801 -3.5298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8369 -3.8879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1223 -2.6504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1223 -3.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4078 -3.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5801 -2.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2945 -1.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2945 -2.2923 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.0090 -2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7235 -3.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4379 -3.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4379 -2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7235 -2.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0090 -3.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6532 -4.6920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8563 -4.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5070 -4.6920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3039 -4.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5800 -1.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -4.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 -4.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 17 18 1 0 0 0 0 14 17 1 0 0 0 0 18 31 1 0 0 0 0 31 12 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 33 14 1 0 0 0 0 31 15 1 1 0 0 0 33 15 1 1 0 0 0 15 16 1 0 0 0 0 17 22 1 1 0 0 0 18 20 1 1 0 0 0 20 19 2 0 0 0 0 20 21 1 0 0 0 0 21 1 1 0 0 0 0 22 24 1 0 0 0 0 24 23 2 0 0 0 0 24 25 1 0 0 0 0 29 25 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 30 26 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 31 32 1 1 0 0 0 33 34 1 1 0 0 0 24 35 1 0 0 0 0 10 36 2 0 0 0 0 6 37 2 0 0 0 0 M END > CHEBI:63227 > hapten GNL > An azabicycloalkane that consists of ecgonine having phenylphosphonyl and alkyl groups attached to the hydroxy and carboxy groups respectively. Used as a transition state analogue of cocaine. > 3 > GNL hapten; GNL > N-[6-({[(1R,2R,3S,5S)-3-{[hydroxy(phenyl)phosphoryl]oxy}-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]carbonyl}oxy)hexanoyl]-beta-alanine > C24H35N2O8P > 510.51710 > 510.21310 > 0 > [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OCCCCCC(=O)NCCC(O)=O)N2C > InChI=1S/C24H35N2O8P/c1-26-17-11-12-19(26)23(20(16-17)34-35(31,32)18-8-4-2-5-9-18)24(30)33-15-7-3-6-10-21(27)25-14-13-22(28)29/h2,4-5,8-9,17,19-20,23H,3,6-7,10-16H2,1H3,(H,25,27)(H,28,29)(H,31,32)/t17-,19+,20-,23+/m0/s1 > XCVMZQUXSKASCG-JBYGMCGMSA-N > 8812525 > 11206477; 16472740; 17084858 $$$$