7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4940 0.5344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 2 3 4 5 6 7 M SBL 1 1 1 M SMT 1 CCH2NHCH2CN M SBV 1 1 -0.9271 2.9705 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001887 > ALDRICH > 148253 > Iminodiacetonitrile > 95.1 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4040 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -0.3741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3157 -0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2217 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 -0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 0.3741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001888 > ALDRICH > 121800 > (Butylamino)acetonitrile > 112.17 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.8401 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 5 1 0 0 0 5 6 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 5 6 M SBL 1 1 4 M SMT 1 CN M SBV 1 4 -3.6176 3.5070 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001954 > ALDRICH > M27603 > 3-(Methylamino)propionitrile > 84.12 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 -0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5317 0.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 0.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 3 0 0 0 0 7 9 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001956 > ALDRICH > 317306 > 3,3'-Iminodipropionitrile > 123.16 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 5.6332 -6.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 -6.0405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0622 -6.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7766 -6.0405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 -5.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 -6.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 -6.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 -7.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 -7.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6332 -7.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 -7.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 -6.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4911 -6.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 1 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 1 2 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002204 > SIGMA > E4250 > (-)-Epinephrine > 183.2 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.9076 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2064 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 3.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 1.0366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 -3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 -3.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002370 > SIGMA > s0752 > (+/-)-Synephrine > 167.21 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.0449 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -0.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 0.0850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7149 1.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002837 > ALDRICH > 471518 > 2-(tert-Butylamino)ethanol > 117.19 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.5688 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 0.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7311 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7312 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002839 > SIAL > 471445 > 2-(Methylamino)ethanol > 75.11 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 1 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002841 > ALDRICH > 471461 > 2-(Ethylamino)ethanol > 89.14 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002843 > SIAL > 398179 > Diethanolamine > 105.14 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0027 0.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 -0.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002844 > ALDRICH > 470201 > 2-(Propylamino)ethanol > 103.16 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.0779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 -0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 -0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 1 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003270 > ALDRICH > H2155 > Heptamethyleneimine > 113.2 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.6865 1.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 1.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9527 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9527 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003831 > ALDRICH > 161977 > N-Cyclohexylisopropylamine > 141.25 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.8780 1.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003832 > ALDRICH > 103322 > N-Methylcyclohexylamine > 113.2 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.7208 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2287 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2287 -3.3125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7394 -3.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2616 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7508 -2.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -2.7207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003834 > ALDRICH > 289612 > N-Ethylcyclohexylamine > 127.23 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.7907 0.2035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 0.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -0.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 -0.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 0.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 -0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 2 0 1 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 9 11 1 0 10 12 1 0 12 13 1 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003835 > FLUKA > 29311 > CHES > 207.29 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.2391 1.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0664 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0664 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7449 0.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7449 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7449 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003836 > ALDRICH > A31008 > Allylcyclohexylamine > 139.24 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.9509 0.3910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 -0.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7074 1.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 0.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 0.4597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 -0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 -1.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 2 0 1 5 1 0 6 8 1 0 2 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 10 13 1 0 12 14 1 0 13 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003837 > ALDRICH > 163767 > CAPS > 221.32 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.3695 -0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -0.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 0.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 0.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004191 > SIGMA > M2383 > alpha-(Methylamino)isobutyric acid > 117.15 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 3.9083 -5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -6.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 -5.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -7.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -4.9458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1875 -4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 -4.5320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 -3.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 -4.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 -4.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 5 7 1 6 0 0 0 2 4 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 1 5 1 0 0 0 0 7 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004226 > SIGMA > M3262 > N-Methyl-D-aspartic acid > 147.13 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.5572 -0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 -0.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 0.2992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 -0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 -0.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 0.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -1.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -0.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 1.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 6 10 1 0 7 11 1 0 2 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004277 > SIGMA > T0377 > Tricine > 179.17 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004279 > ALDRICH > 131776 > Sarcosine > 89.09 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 2 0 0 0 6 9 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004280 > ALDRICH > 220000 > Iminodiacetic acid > 133.1 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 6 1 0 0 0 10 7 1 0 0 0 9 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004506 > ALDRICH > 209848 > alpha-(Methylaminomethyl)benzyl alcohol > 151.21 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 1 0 0 0 6 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004531 > ALDRICH > 133019 > Bis(2-hydroxypropyl)amine > 133.19 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004888 > ALDRICH > B89507 > 2-(Butylamino)ethanethiol > 133.26 $$$$ 4 4 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 1 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005165 > ALDRICH > 281069 > Azetidine > 57.09 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7042 0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -0.5608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 0.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 1 1 0 4 5 1 1 5 6 2 0 5 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005166 > SIGMA > A0760 > L-Azetidine-2-carboxylic acid > 101.1 $$$$ 8 8 0 0 1 0 0 0 0 0 1 V2000 0.9983 0.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 -1.2521 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 0.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 2 6 1 1 0 0 6 7 2 0 0 0 6 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005212 > ALDRICH > T27502 > L-4-Thiazolidinecarboxylic acid > 133.17 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 2 1 0 7 6 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005214 > ALDRICH > 862126 > 3,4-Dehydro-DL-proline > 113.11 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.3933 0.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 -0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -0.6385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 -0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 2 0 4 6 1 0 2 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005215 > ALDRICH > 151327 > 2,5-Dimethyl-3-pyrroline, mixture of cis and trans > 97.16 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0660 0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -0.3162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 0.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005250 > ALDRICH > 171824 > DL-Proline > 115.13 $$$$ 9 9 0 0 1 0 0 0 0 0 1 V2000 5.3759 -6.9993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 -6.5144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7884 -5.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 -5.7298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7085 -6.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -5.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 -6.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -6.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 -5.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 4 6 1 6 0 0 0 2 7 1 6 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005252 > DiscoveryCPR > CPR5252 > CIS-4-HYDROXY-D-PROLINE > 131.13 $$$$ 7 7 0 0 1 0 0 0 0 0 1 V2000 5.3759 -6.9993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 -6.5144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7884 -5.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 -5.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -6.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 -6.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -6.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 2 6 1 1 0 0 0 6 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005255 > ALDRICH > 186511 > (S)-(+)-2-Pyrrolidinemethanol > 101.15 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.1142 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 3 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005256 > ALDRICH > P74354 > 3-Pyrrolidinol > 87.12 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 0.0772 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 1 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 9 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005834 > ALDRICH > 224952 > 1-Piperonylpiperazine > 220.27 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 2.5276 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 -2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 2.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 0.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 -2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 2.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005950 > ALDRICH > 137030 > Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate > 267.32 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -0.7182 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 2 7 1 0 4 8 1 0 5 9 1 0 1 10 1 0 9 11 2 0 9 12 1 0 10 13 2 0 10 14 1 0 12 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005951 > ALDRICH > 120227 > Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate > 253.29 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005957 > ALDRICH > P30004 > 1-Phenylpiperazine > 162.23 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 1 1 0 13 7 1 0 14 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005958 > ALDRICH > M22601 > 1-(2-Methoxyphenyl)piperazine > 192.26 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005960 > ALDRICH > 191337 > 1-(4-Fluorophenyl)piperazine > 180.22 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.2605 -8.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -7.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -7.0416 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6895 -7.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -8.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -8.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -6.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 -5.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 -4.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -4.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 -4.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 -5.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -3.7292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6995 -3.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2672 -3.3153 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 G 13 10 NO2 M CHG 2 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 12 M SDI 1 4 6.1700 -4.0000 5.7700 -4.0000 M SMT 1 NO2 M SBV 1 12 0.0000 -0.8300 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005961 > ALDRICH > 279773 > 1-(4-Nitrophenyl)piperazine > 207.23 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 1.4387 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005962 > ALDRICH > 136468 > 4'-Piperazinoacetophenone > 204.27 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7370 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 -1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 1.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005963 > FLUKA > 47727 > 1-Formylpiperazine > 114.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4252 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 7 9 2 0 8 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005964 > ALDRICH > E45600 > Ethyl 1-piperazinecarboxylate > 158.2 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005966 > ALDRICH > 130001 > 1-Methylpiperazine > 100.16 $$$$ 14 15 0 0 0 1 V2000 2.0931 0.0931 0.0000 N 0 0 3 0 0 0 0 0 0 0.7448 0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 2.6586 -1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 3.1138 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1552 -0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0.3172 1.6586 0.0000 O 0 0 0 0 0 0 0 0 0 4.0241 -1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 4.3103 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5034 -0.3655 0.0000 N 0 0 3 0 0 0 0 0 0 -1.9310 0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4172 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2828 1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7655 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2034 0.1897 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 7 8 1 0 0 0 13 14 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005968 > DiscoveryCPR > CPR5968 > 1-((PYRROLIDINE-1-CARBONYL)METHYL)PIPERAZINE > 197.28 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.2552 -4.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 -5.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.2156 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6948 -5.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 -4.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -4.5494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -7.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5905 -7.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5889 -8.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005970 > ALDRICH > H28807 > 1-(2-Hydroxyethyl)piperazine > 130.19 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005974 > ALDRICH > 196274 > Thiomorpholine > 103.19 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7246 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 -0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -1.1521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 4 8 1 0 2 9 1 0 2 10 1 0 6 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005975 > ALDRICH > 459119 > 2,2,6,6-Tetramethyl-4-piperidone > 155.24 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005976 > ALDRICH > 178365 > 1,4-Dioxa-8-azaspiro[4.5]decane > 143.18 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4266 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.4110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 0.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -1.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 4 7 1 1 7 8 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005981 > SIGMA > P2519 > L-Pipecolic acid > 129.16 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7201 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -0.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 4 8 1 0 2 9 1 0 2 10 1 0 6 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005983 > DiscoveryCPR > CPR5983 > 2,2,6,6-TETRAMETHYL-4-PIPERIDINOL > 157.25 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 1 0 2 8 1 0 4 9 1 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005985 > ALDRICH > 115754 > 2,2,6,6-Tetramethylpiperidine > 141.25 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005987 > ALDRICH > 155225 > 2-Piperidinemethanol > 115.17 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005988 > DiscoveryCPR > CPR5988 > 2-ETHYLPIPERIDINE > 113.2 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005989 > ALDRICH > 433594 > 2-Piperidineethanol > 129.2 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 10 12 1 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005990 > ALDRICH > 417122 > N,N-Diethylnipecotamide > 184.28 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.1385 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 10 1 0 10 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005991 > ALDRICH > 194360 > Ethyl nipecotate > 157.21 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 8 1 0 7 9 2 0 5 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005992 > ALDRICH > 211672 > Nipecotic acid > 129.16 $$$$ 8 8 0 0 0 1 V2000 0.7931 -0.0103 0.0000 C 0 0 3 0 0 0 0 0 0 0.0759 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0.0759 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 1.9000 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 1.9000 0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3414 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3414 -1.2379 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0655 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005995 > DiscoveryCPR > CPR5995 > 3,3-DIMETHYLPIPERIDINE > 113.202 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 8 1 0 8 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005997 > ALDRICH > 155233 > 3-Piperidinemethanol > 115.17 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.0043 -1.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 1.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 1 4 1 0 5 6 1 0 4 6 1 0 2 5 1 0 7 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005999 > ALDRICH > 128775 > 4-Hydroxypiperidine > 101.15 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.1822 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 -1.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 -0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0491 0.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 6 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006000 > ALDRICH > H52201 > 4-Hydroxy-4-phenylpiperidine > 177.24 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 4 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 7 1 0 11 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006001 > ALDRICH > C66056 > 4-(4-Chlorophenyl)-4-hydroxypiperidine > 211.69 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006002 > ALDRICH > 639869 > 4-Phenylpiperidine > 161.24 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006003 > ALDRICH > E33505 > Ethyl isonipecotate > 157.21 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006004 > ALDRICH > I18008 > Isonipecotic acid > 129.16 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -2.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006006 > ALDRICH > 142360 > 4-Benzylpiperidine > 175.27 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 8 1 0 8 9 1 0 9 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006008 > ALDRICH > P46156 > 4-Piperidineethanol > 129.2 $$$$ 15 16 0 0 0 1 V2000 1.6414 -0.4517 0.0000 N 0 0 3 0 0 0 0 0 0 0.3483 -0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 2.2931 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 2.2862 -1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3069 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2966 -1.5655 0.0000 O 0 0 0 0 0 0 0 0 0 3.5897 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 3.5897 -1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6000 0.6690 0.0000 N 0 0 3 0 0 0 0 0 0 4.2379 -0.4517 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2517 1.7931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2448 -0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5483 1.7931 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5483 -0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1931 0.6690 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 7 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 8 10 1 0 0 0 14 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006172 > DiscoveryCPR > CPR6172 > 4-[2-(PIPERAZIN-1-YL)-ACETYL]-MORPHOLINE > 213.279 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006216 > ALDRICH > 151270 > 1-(2-Pyridyl)piperazine > 163.22 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006362 > ALDRICH > M28804 > 2-(2-Methylaminoethyl)pyridine > 136.19 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006475 > ALDRICH > 534498 > 4-Piperidinopiperidine > 168.28 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 3 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006498 > DiscoveryCPR > CPR6498 > 1-METHYL-4-(METHYLAMINO)PIPERIDINE > 128.217 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006695 > ALDRICH > 125741 > Decahydroquinoline, mixture of cis and trans > 139.24 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 6.0870 -6.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0837 -7.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 -5.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -6.4079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9359 -6.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -7.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2394 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -5.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 -7.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 -7.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -7.6496 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.5180 -8.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3795 -8.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2152 -6.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 G 11 2 SO3H M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 7 M SDI 1 4 6.4500 -7.6800 6.6600 -7.3200 M SMT 1 SO3H M SBV 1 7 -0.7100 0.4100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007532 > SIGMA > T5691 > TES > 229.25 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 5.7237 -6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 -5.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1532 -6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0075 -5.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -6.4067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4976 -6.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 -7.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 -5.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 -5.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 -7.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4372 -7.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8666 -5.9942 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.4554 -5.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5786 -5.5831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2777 -6.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 3 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 G 12 3 SO3H M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 8 M SDI 1 4 7.7200 -6.3000 7.5200 -5.9500 M SMT 1 SO3H M SBV 1 8 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007538 > SIGMA > T5130 > TAPS > 243.28 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0202 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 2.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5706 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5706 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008291 > ALDRICH > M68423 > N-Methyl-phenethylamine > 135.21 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.5647 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008641 > ALDRICH > 317748 > N-Allylmethylamine > 71.12 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.2989 -1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 -0.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 -2.1621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 -2.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 2.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5989 -2.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009034 > ALDRICH > 126985 > N,N-Dimethyl-N'-ethylethylenediamine > 116.2 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009053 > ALDRICH > 308099 > N,N-Diethyl-N'-methylethylenediamine > 130.23 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 3.9903 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 -2.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -3.2679 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5035 -2.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 -3.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5137 -2.9655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0208 -3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0046 -3.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 -4.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009054 > ALDRICH > 127116 > N,N,N'-Triethylethylenediamine > 144.26 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.2583 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -2.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8792 -2.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -2.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3042 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009326 > ALDRICH > 307351 > Di-sec-butylamine, mixture of (+/-) and meso > 129.24 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009429 > SIAL > D44952 > Dibutylamine > 129.24 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -1.9544 1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.2748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 1.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 -0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 -2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 -0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009489 > ALDRICH > 292850 > Bis(2-ethylhexyl)amine > 241.46 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 3.1573 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 -3.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8338 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3534 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009499 > ALDRICH > 338699 > Dipentylamine, mixture of isomers > 157.3 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 -0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2178 -0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009521 > ALDRICH > 131202 > Dihexylamine > 185.35 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7290 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0321 -0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 -0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009557 > ALDRICH > D201146 > Dioctylamine > 241.46 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011658 > ALDRICH > 185841 > Dicyclohexylamine > 181.32 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012096 > ALDRICH > 262595 > Perhydroisoquinoline > 139.24 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 0.2621 3.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 6.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 2.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 0.2582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 4.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 0.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 4.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2883 2.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2883 0.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 -6.8573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012214 > ALDRICH > 311162 > 2-(Ethylamino)propiophenone hydrochloride > 213.7 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -0.8333 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 0.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -0.2598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 0.1527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 CH3NHCH3 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 4 5 M SMT 2 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012477 > ALDRICH > 126365 > Dimethylamine hydrochloride > 81.54 $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 -2.4186 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 -0.0650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 0.2358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -0.3475 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 7 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SMT 1 • HBr M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012498 > ALDRICH > 310905 > Diethylamine hydrobromide > 154.05 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.1089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 2.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 2.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 2.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 2.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -2.8617 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012499 > ALDRICH > 127744 > Diethylamine hydrochloride > 109.6 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -3.2242 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 -0.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3663 -0.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 0.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 -0.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -0.2608 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 2 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012506 > ALDRICH > 255084 > Sarcosine ethyl ester hydrochloride > 153.61 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 0.0028 2.6926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 1.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 1.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 2.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 2.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 1.5446 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8069 1.5446 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -2.6926 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012515 > ALDRICH > B38503 > Bis(2-chloroethyl)amine hydrochloride > 178.49 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -0.1707 2.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 2.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 2.7943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2518 2.0240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 1.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 -2.7943 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 3 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012587 > FLUKA > 65620 > Methylaminoacetonitrile hydrochloride > 106.55 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 1.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 1.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 2.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 2.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 1.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 1.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 -2.6110 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012595 > ALDRICH > 209287 > Diethanolamine hydrochloride > 141.6 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 3.8042 -7.3708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -7.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 -6.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -7.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 -5.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -6.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -5.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -5.5458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -5.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -5.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -5.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2458 -8.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -7.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -5.9583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8167 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -5.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -4.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 8 10 1 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 12 4 1 0 0 0 0 13 6 1 0 0 0 0 14 8 1 0 0 0 0 15 14 1 0 0 0 0 16 14 1 0 0 0 0 6 9 2 0 0 0 0 1 2 1 0 0 0 0 11 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012603 > ALDRICH > I27902 > Isoprenaline hydrochloride > 247.72 $$$$ 14 13 0 0 1 0 0 0 0 0 1 V2000 0.4042 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -4.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3083 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -4.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -4.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -7.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -6.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 -6.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 10 1 0 0 0 0 3 6 1 1 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 9 1 0 0 0 0 12 5 1 0 0 0 0 4 11 2 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012605 > SIAL > P6126 > (R)-(-)-Phenylephrine hydrochloride > 203.67 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.4549 -0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 -1.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -1.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -4.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 1.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 2.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 2.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 1.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 4.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 4.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 -0.1799 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012608 > DiscoveryCPR > CPS2608 > 4-HYDROXYEPHEDRINE HYDROCHLORIDE > 217.694 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -3.0308 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 -0.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 -0.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 0.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 -0.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -0.2608 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012612 > ALDRICH > 263710 > 4-(Methylamino)butyric acid hydrochloride > 153.61 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 -3.0195 -0.1185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 0.3665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6070 1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 0.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 -0.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 0.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 1.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 0.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -1.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -1.5292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 2 6 1 1 0 0 0 2 7 1 6 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012708 > ALDRICH > 287067 > L-Proline methyl ester hydrochloride > 165.62 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.4625 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -8.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012752 > ALDRICH > 416835 > 4-Phenyl-1,2,3,6-tetrahydropyridine hydrochloride > 195.69 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 6.4625 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -8.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -3.5042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 3 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012753 > ALDRICH > C68407 > 4-(4-Chlorophenyl)-1,2,3,6-tetrahydropyridine monohydrochloride > 230.13 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 6.4875 -5.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 -5.3750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -7.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 -6.9247 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6091 -6.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 -5.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 -5.2756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 -5.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 -6.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012755 > ALDRICH > 278793 > 1-Methylpiperazine dihydrochloride > 173.08 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.4625 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -6.8042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4886 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -8.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012758 > ALDRICH > 281891 > 1-Phenylpiperazine hydrochloride > 198.69 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -2.0306 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 -0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 1.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -0.1174 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1116 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 -1.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.9483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 -0.9444 0.0000 C 0 0 0 0 0 0 0 0 0