027 Acyclovir N -30.2343 C 46.4635 N 69.0450 C 62.5482 C 31.5225 C 30.2981 N 69.0040 C 31.2818 H 24.1533 N 183.5394 H 28.5404 H 28.0275 C 114.0734 O 255.6845 H 26.4054 H 26.2390 C 114.4627 C 123.1126 H 28.3787 H 28.1825 O 303.9512 H 27.8005 H 28.3570 H 30.7878 O -37.0488 N 90.2262 H 24.7782 028 Amantidine C 147.9138 C 151.8037 C 152.7699 H 30.1242 H 30.2079 C 147.9138 C 147.9136 C 152.7700 H 30.2079 H 30.1242 H 30.1096 H 30.1139 C 140.9171 H 29.8358 C 133.5351 H 29.8381 C 136.2714 H 30.2836 H 30.2836 H 30.4358 H 30.0856 C 140.9170 H 29.8358 H 30.4358 H 30.0856 N 189.5992 H 31.5356 H 31.5356 033 Aminoglutethimide C 69.2976 C 35.4971 C 71.5892 C 48.4314 C 55.8086 C 53.5772 H 24.8544 H 23.4932 N 190.5458 H 25.0315 H 24.6089 C 135.1788 C 6.7984 C 160.1393 C 153.3253 N 68.1640 C 13.0323 C 155.8263 H 29.5653 H 29.5621 H 29.2487 H 29.2240 H 24.8121 O -126.4452 O -124.8517 C 178.4017 H 29.7834 H 29.7919 H 31.3521 H 31.2022 H 31.0410 H 28.6442 H 28.6917 034 Aminophenazone C 26.6845 C 55.3375 N 121.7560 N 55.4715 C 149.6174 C 20.2993 C 176.1755 N 225.2917 H 28.7167 H 30.0906 H 30.0537 H 28.7891 H 28.3977 H 29.6654 O -6.0569 C 142.2034 C 143.8804 H 29.4315 H 28.2502 H 29.2960 H 29.6218 H 29.4266 H 28.2679 C 44.4931 C 59.1149 C 65.5175 C 54.6309 H 24.4949 C 59.2885 C 53.4406 H 23.3295 H 24.0312 H 24.1445 H 24.3643 021 Aspirin C 60.4362 C 46.5509 C 32.1592 C 56.4809 C 49.3682 C 59.2285 H 22.9237 H 24.1288 H 24.1774 H 23.9379 C 20.3060 O -90.1673 O 119.5792 H 22.5102 O 88.4078 C 15.2931 O -112.0675 C 164.6874 H 29.3215 H 29.6415 H 29.3254 014 Benzaldehyde C 47.9912 C 53.7585 C 54.2562 C 48.4663 C 45.6983 C 54.4715 H 23.8362 H 23.9546 H 23.9132 H 23.7644 H 23.1928 C -8.2639 O -304.4238 H 21.2960 023 Benzocaine C 62.1656 C 48.2031 C 50.4715 C 70.6129 C 31.2681 C 71.3447 H 23.3147 H 24.9421 H 25.0547 N 185.3796 C 16.5624 O -55.2301 O 127.8013 H 23.5209 C 124.4364 C 171.9162 H 27.5981 H 27.5816 H 30.3577 H 30.6110 H 30.3536 H 28.4027 H 28.4149 027 Brevicomin C 175.3537 C 156.0977 H 30.7223 H 31.1619 H 31.0743 C 98.5434 H 30.4087 H 30.3216 O 195.1795 C 110.6405 H 28.3600 C 77.1493 C 155.5894 C 148.2364 C 169.3488 H 30.0019 H 30.2221 H 30.5129 H 29.7016 H 30.2805 H 30.5101 O 224.7210 H 27.6979 C 160.2431 H 30.2833 H 30.5209 H 30.6022 025 Carvone C 41.9797 C 38.3335 C -14.9041 C 141.9371 C 138.8319 H 29.1378 H 29.3526 C 153.0547 H 28.7134 C 26.4181 H 28.9307 H 29.5719 C 167.6971 H 24.9193 H 30.4838 H 29.6097 H 29.8650 O -294.2411 C 70.4843 C 164.9539 H 26.7941 H 26.9323 H 30.1813 H 30.1408 H 30.2311 018 Cinnamaldehyde C 50.6615 C 53.6223 C 53.4718 C 49.2153 C 47.8006 C 56.2473 H 24.0089 H 24.0186 H 24.0139 H 24.0629 H 23.5172 C 28.6676 C 54.1413 H 24.2898 H 24.7959 C -8.8893 O -328.3089 H 21.5916 031 Dexmedetomidine N -37.1288 C 50.2900 C 31.1361 N 91.4625 C 72.9678 H 24.2269 H 25.7688 C 146.3348 C 38.1543 C 165.4661 H 27.3895 C 58.4579 C 45.0340 C 57.3984 H 24.1848 C 45.3026 C 171.1726 C 54.5703 H 24.3314 H 24.4075 C 163.5210 H 29.7334 H 29.6041 H 29.6485 H 29.3278 H 29.2751 H 29.6818 H 30.3211 H 29.7200 H 30.4941 H 23.7592 012 Desflurane C 61.3069 C 83.3975 F 275.5410 F 264.6059 F 265.0948 O 167.4943 H 26.2563 F 331.4831 C 63.6324 F 260.0170 F 273.5093 H 25.4467 035 Diethylcarbamazine N 160.0745 C 147.1903 C 142.5048 C 134.0397 H 28.7290 H 28.2520 C 132.9333 H 29.0093 H 28.2550 N 226.4274 H 29.3741 H 28.3339 H 28.6960 H 29.3691 C 147.5606 C 18.8069 N 150.1111 C 144.6440 C 172.9610 H 28.6830 H 28.6592 H 30.8278 H 30.3906 H 30.9191 C 145.5625 C 177.0613 H 29.0529 H 28.1784 H 30.7393 H 31.2137 H 30.0958 O -17.6593 H 29.4725 H 29.5037 H 28.5827 022 Dopamine C 72.2072 C 68.4373 C 48.0421 C 41.5000 C 36.2975 C 66.9829 O 232.5392 H 24.7819 H 25.1602 H 25.1679 O 239.3345 C 142.7393 C 142.8563 H 29.0533 H 29.0637 H 28.7857 N 224.4288 H 28.7997 H 31.5440 H 31.5441 H 28.2942 H 26.9505 026 Epinephrine C 44.6393 C 70.9552 C 37.3692 C 66.4132 C 68.7312 C 37.4377 H 25.2375 O 223.4399 O 222.7709 H 24.4733 H 25.0879 C 108.2040 C 123.1558 O 269.9390 H 26.9388 N 219.1579 H 29.3795 H 29.2179 C 149.0159 H 29.3814 H 29.0640 H 29.5111 H 30.7158 H 31.3557 H 28.2623 H 28.2579 031 Felbamate C 53.1545 C 53.0039 C 54.7719 C 53.6919 C 55.2912 C 43.1847 H 24.1224 H 24.1993 H 24.1487 H 24.1095 H 24.1791 C 136.5875 C 115.9431 C 116.9948 H 28.5521 O 163.9736 H 27.7298 H 27.4812 O 154.1477 H 26.3133 H 28.1929 C 25.9876 N 177.8987 C 25.2134 N 178.5899 H 26.9870 H 28.4360 H 27.9222 H 28.3817 O 28.0067 O 28.2293 037 Fencamfamine C 54.1926 C 53.3852 C 57.3744 C 55.6149 C 56.4363 C 37.5568 H 24.1889 H 24.2508 H 24.3905 H 24.2974 C 127.9800 H 23.4917 C 112.5402 C 145.2435 H 29.1120 C 144.9128 N 183.4763 H 29.2211 C 148.2749 H 30.3200 H 30.4060 C 161.8381 H 29.1756 C 155.9641 H 30.1556 H 30.3535 H 29.3768 H 30.8374 H 30.2546 C 141.5676 H 31.6357 H 29.2784 H 28.6532 C 169.5949 H 30.3845 H 30.5610 H 30.8511 012 Fluorouracil C 39.6739 C 59.7999 C 27.9218 N 82.1798 N 129.7645 C 36.2858 F 346.6691 H 24.8388 O -76.8663 H 24.8388 H 26.0609 O 15.9832 024 Frontalin C 165.3499 C 150.5685 C 150.1818 H 29.8395 H 30.1982 C 103.3423 H 30.2530 H 30.3745 C 74.5107 H 30.2601 H 30.2328 O 179.3600 C 163.1654 H 30.7503 H 30.6270 H 30.4209 C 110.5470 C 161.6283 H 30.5123 H 30.4991 H 30.4978 O 225.3594 H 28.3005 H 27.9228 016 GABA N 221.9581 C 140.3370 C 151.0475 H 29.3114 H 29.3114 C 152.3125 H 30.1684 H 30.1680 C 13.6240 H 29.7229 H 29.7234 O 118.4198 H 31.4855 H 31.4855 H 26.4948 O -109.6409 029 Gabapentin C 146.7722 C 146.7833 C 152.5770 C 130.6126 C 146.5600 C 163.0341 H 30.9184 H 30.0444 C 158.3045 H 30.2752 H 30.0230 C 162.5890 H 30.6344 H 30.0623 H 30.2994 H 30.4346 H 30.1829 H 30.6862 H 29.1960 N 228.5646 H 29.1672 H 30.9921 H 30.8798 H 29.0924 C 12.6644 H 29.6777 O -114.4859 O 98.2196 H 20.2943 019 Glutamate C 13.3042 O -108.3943 C 151.5815 O 117.4319 C 154.4843 H 29.6886 H 28.6074 C 128.0487 H 30.2193 H 29.9055 C 7.9898 H 28.9390 N 222.7607 H 26.3354 O -94.2776 O 128.5062 H 26.4180 H 30.6524 H 31.1440 034 Guanadrel C 116.6507 C 104.2224 O 230.9690 H 27.8765 H 28.3627 O 205.1797 C 72.1119 C 146.9328 C 149.5129 C 159.8957 H 30.0308 H 30.4682 C 159.4135 H 30.2278 H 30.1045 C 159.2756 H 30.0789 H 30.4283 H 30.2201 H 30.1747 H 30.6335 H 30.1989 C 135.3711 H 27.4854 N 61.5140 H 28.4665 H 28.5022 C 26.7988 N 182.1378 N 184.4962 H 26.8243 H 28.8450 H 28.6854 H 29.2014 026 Levetiracetam N 109.1216 C 141.5261 C 164.7696 H 28.3875 H 28.3755 C 153.5855 H 29.8935 H 29.9076 C 8.1180 H 29.4032 H 29.6193 C 129.0577 C 13.0757 C 163.4019 H 27.4688 N 146.4017 H 29.5661 H 30.5671 C 174.7906 H 30.5988 H 30.7461 H 31.1648 O -60.9240 O -34.0749 H 25.1343 H 27.5380 024 L_tyrosine C 50.9189 C 52.5395 C 51.8879 C 70.8622 C 25.3140 C 66.3980 H 24.6085 H 25.1130 H 24.5143 O 211.8351 H 24.2675 H 28.0334 C 144.0920 C 124.0901 H 29.7038 H 27.7500 C 11.7292 H 28.6049 N 218.6588 O -76.0944 O 121.8920 H 21.1851 H 30.4590 H 31.5339 034 Memantin C 142.2372 C 149.3936 C 152.1385 H 30.5204 H 30.5355 C 134.9236 C 142.2247 C 150.4996 H 30.5097 H 30.4443 H 30.7783 H 30.7167 C 135.2861 C 142.3313 H 29.7518 C 127.9181 C 134.4441 H 30.2270 H 30.5886 H 30.6487 H 30.6954 H 30.8603 H 30.4333 C 156.2548 H 30.9501 H 30.9294 H 31.0388 C 156.3341 H 30.9301 H 31.0614 H 30.9961 N 191.3074 H 31.4980 H 31.5811 021 Menadione C 55.5169 C 49.5350 C 50.9573 C 50.5152 C 55.7765 C 49.0755 H 23.7977 H 23.7900 H 23.2219 H 23.2786 C -4.9950 C -3.1668 C 46.5475 C 31.9846 H 24.7941 C 167.3325 H 30.0987 H 29.3600 H 29.3602 O -305.8169 O -317.9029 031 Menthol C 150.9712 C 149.8580 C 137.9037 C 164.1445 H 30.3540 C 105.4188 H 31.2016 H 29.7737 C 131.9810 O 246.4588 H 28.6138 C 154.6925 H 31.2178 C 149.4196 H 29.9311 H 30.8995 H 30.1779 H 31.0168 H 31.1947 H 30.7439 H 30.7532 H 32.5695 H 30.2144 C 164.6907 C 161.4068 H 30.5910 H 31.2451 H 31.0436 H 29.2195 H 30.8850 H 31.2927 025 Metaraminol C 72.0597 C 23.9912 C 70.1548 C 53.3528 C 67.3223 C 37.6435 H 24.4814 H 24.3278 O 209.6728 H 24.7341 H 25.0178 C 109.8555 C 129.8815 O 302.8006 H 26.9992 C 172.4990 H 31.3345 H 30.7319 H 31.4918 N 213.7007 H 28.4054 H 27.9454 H 28.4380 H 31.1427 H 31.0216 030 Mexiletine C 49.0758 C 53.8711 C 59.0032 C 54.0004 C 49.8989 C 25.1832 C 168.6017 H 24.4734 H 24.5360 C 169.3876 O 237.0335 C 110.4887 C 135.3628 H 28.4486 H 27.9415 C 161.1175 H 31.0998 H 30.6318 H 29.6606 N 212.9860 H 28.5919 H 31.0736 H 31.9464 H 29.8452 H 29.4604 H 29.0078 H 29.8960 H 29.0721 H 29.3724 H 24.4722 014 Niacin C 61.4114 C 45.2868 C 26.4732 C 59.4585 C 26.6158 N -90.4062 H 21.8770 H 24.2481 H 22.5658 H 23.1691 C 17.1930 O 130.6126 H 25.9537 O -70.1353 020 Paracetamol C 49.4807 C 63.6906 C 70.0071 C 70.0606 C 30.2487 C 66.1533 N 99.5372 H 25.0211 O 217.7953 H 24.6452 H 24.4695 H 25.1447 H 28.2683 H 25.1604 C 16.9329 C 160.6228 H 29.5505 H 29.5044 H 29.5506 O -112.5188 028 Pregabalin N 243.3236 C 136.0177 C 144.1994 H 29.0812 H 28.9147 C 142.2862 H 30.3760 C 143.6236 C 152.2226 H 31.1404 H 30.2477 C 165.5795 H 31.3318 H 30.6957 H 30.6868 C 162.2520 H 30.1735 H 30.7513 H 30.7357 H 31.1172 H 31.8776 H 30.6374 H 29.3085 H 29.6000 C 12.3924 O -110.6088 O 117.4051 H 26.3079 037 Procaine N 201.8856 C 134.6617 C 130.0073 C 169.4804 H 29.1314 H 29.2120 H 30.7522 H 30.8064 H 30.6411 C 165.7262 H 29.4044 H 29.3591 H 30.8142 H 30.8568 H 30.6937 C 126.8135 C 121.8144 H 28.6829 H 29.3353 O 137.3854 H 28.1977 H 26.8622 C 16.6131 C 62.1481 C 48.2216 C 50.4740 C 70.6889 C 31.2182 C 71.5231 H 23.5733 N 185.2165 H 23.3319 H 24.9719 O -47.2655 H 28.4060 H 28.4161 H 25.0695 031 Propofol C 47.6415 C 58.5745 C 63.3872 C 60.8291 C 53.5243 C 30.1779 C 155.2766 H 24.5155 H 24.6503 C 154.9394 O 221.9290 C 165.7419 H 28.9304 C 163.1903 C 166.1104 C 162.8267 H 28.2696 H 24.3798 H 31.1722 H 30.0166 H 30.6294 H 30.3804 H 30.5470 H 30.5690 H 31.0077 H 30.5531 H 30.3122 H 30.4442 H 30.4548 H 30.2777 H 27.4240 026 Rasagiline C 55.3403 C 57.3842 C 54.4877 C 58.6441 C 35.6945 C 37.5425 H 24.0593 H 24.2738 H 24.3914 H 24.2489 C 116.9626 C 152.0337 C 146.1844 H 28.2806 H 29.0678 H 30.0802 H 29.5117 H 27.5704 N 194.2400 C 146.4000 H 31.0382 C 99.6630 H 28.0314 H 28.2438 C 111.7337 H 30.4591 034 Rimantadine C 147.3405 C 153.5403 C 154.0078 H 30.0729 H 30.0818 C 147.4256 C 146.3716 C 153.4363 H 30.0443 H 30.1223 H 30.0403 H 30.1330 C 152.1337 H 29.8985 C 144.8545 H 29.8938 C 146.5386 H 29.9055 H 30.6160 H 29.7019 H 30.4338 C 144.3114 H 30.0994 H 30.5948 H 29.9075 C 128.3494 N 218.6760 H 29.1131 C 170.3205 H 31.2123 H 31.8285 H 30.8974 H 31.1724 H 30.6594 021 Theobromine C 30.0450 N 85.9858 C 33.6509 C 73.9120 C 30.0767 N 120.9813 N 81.8356 N -0.3970 C 42.2327 C 151.9680 H 24.4405 H 27.8213 H 27.8229 H 28.3094 C 158.8608 H 24.9149 O -32.8425 O 22.1139 H 27.3045 H 28.8287 H 28.8321 029 Trioxsalen C 71.9357 C 58.0366 C 25.8930 C 66.4184 C 30.1574 C 72.0954 H 24.1691 C 79.6482 C 23.9270 O 66.1911 H 25.2819 C 171.2531 H 29.4360 H 29.2119 H 29.2120 C 176.5830 H 29.2634 H 29.2635 H 28.9692 C 29.1405 C 165.9707 H 29.2418 H 29.6329 H 29.2415 C 68.8878 C 24.8254 O 53.6869 O -71.6233 H 25.4782 029 Varenicline C 139.8691 C 132.8155 C 31.5489 C 31.5489 C 139.8691 C 132.8155 N 216.7560 H 28.4273 H 28.6495 H 28.6495 H 28.4273 H 31.6041 C 139.6587 H 28.5459 H 29.7865 H 29.2750 H 28.5459 C 60.3799 C 60.3799 C 37.3421 C 37.3421 H 23.5947 H 23.5947 N -102.1580 N -102.1580 C 39.3346 C 39.3346 H 22.7402 H 22.7402