12 13 0 0 0 0 0 0 0 0 1 V2000 1.1707 0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 -0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 -0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3663 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -0.1163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -0.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -0.1163 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 1 1 1 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 8 1 0 0 0 8 10 1 6 0 0 10 11 2 0 0 0 11 12 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001273 > ALDRICH > 134317 > trans-2-Phenylcyclopropyl isocyanate > 159.18 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.5157 1.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 0.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 1.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 -1.3101 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 0.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001995 > ALDRICH > 251844 > 2-Bromophenyl isocyanate > 198.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.4707 1.2310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 0.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 1.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -1.2310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001996 > ALDRICH > 159352 > 2-Fluorophenyl isocyanate , 97 % > 137.11 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.5905 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.5905 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 1.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 1.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 9 10 2 0 0 0 10 11 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NCO M SBV 1 9 -4.3433 4.8307 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001998 > ALDRICH > 308196 > 2,6-Difluorophenyl isocyanate > 155.1 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.5905 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 1.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 1.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NCO M SBV 1 8 -2.9805 3.8854 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001999 > ALDRICH > 251941 > 2-Chlorophenyl isocyanate > 153.57 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.5307 1.8409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 1.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 -0.7567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -0.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -1.8635 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002000 > ALDRICH > 250953 > 2,3-Dichlorophenyl isocyanate > 188.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.8585 1.2899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 1.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -1.3079 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 -1.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 -1.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002001 > ALDRICH > 251798 > 2,4-Dichlorophenyl isocyanate > 188.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.6697 -1.1499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 1.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 0.5547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6697 1.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002002 > ALDRICH > 250961 > 2,5-Dichlorophenyl isocyanate > 188.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.4257 0.6776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 0.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 0.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -1.9201 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 -1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 1.9201 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 0.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002003 > ALDRICH > 251879 > 2,6-Dichlorophenyl isocyanate > 188.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.5869 -2.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 -3.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 -3.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6261 -3.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6261 -2.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 -3.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6617 -4.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 -2.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5460 -2.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 -2.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 G 7 4 OCH3 G 9 5 NCO M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 7 8 M SBL 1 1 3 M SDI 1 4 5.8600 -3.7700 6.0700 -3.4200 M SMT 1 OCH3 M SBV 1 3 -0.5200 0.3000 M SAL 2 3 9 10 11 M SBL 2 1 4 M SDI 2 4 6.0700 -2.7800 5.8600 -2.4200 M SMT 2 NCO M SBV 2 4 -0.5200 -0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002004 > ALDRICH > 241598 > 2-Methoxyphenyl isocyanate > 149.15 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4287 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 -0.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 1.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 1.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 1.3681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -1.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 2 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 3 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 7 8 9 M SBL 1 1 7 M SMT 1 NCO M SBV 1 7 -4.6893 7.5617 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 10 M SMT 2 OCH3 M SBV 2 10 -5.3079 7.5065 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 12 13 M SBL 3 1 12 M SMT 3 OCH3 M SBV 3 12 -6.3792 6.8879 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002005 > ALDRICH > 251887 > 2,4-Dimethoxyphenyl isocyanate > 179.17 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.1011 1.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 1.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 0.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -1.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 0.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002006 > ALDRICH > 251895 > 2,5-Dimethoxyphenyl isocyanate > 179.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 10 11 2 0 11 12 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NCO M SBV 1 10 -0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002007 > ALDRICH > 252344 > 2-Ethoxyphenyl isocyanate > 163.17 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.9451 -5.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -6.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 -5.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -5.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -7.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -6.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -4.7041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6719 -4.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 3 1 2 0 0 0 0 1 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 3 4 1 0 0 0 0 1 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002009 > FLUKA > 90124 > o-Tolyl isocyanate > 133.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2487 -3.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2476 -3.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -4.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2663 -3.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2635 -3.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 -2.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7706 -2.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 -2.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -2.3393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 -2.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -2.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 G 9 6 NCO M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SMT 1 NCO M SBV 1 7 0.0000 -0.5900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002012 > ALDRICH > 252336 > 2,6-Dimethylphenyl isocyanate > 147.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2487 -3.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2476 -3.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -4.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2663 -3.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2635 -3.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 -2.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7706 -2.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -2.3393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 -2.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -2.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 G 9 6 NCO M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 5 M SMT 1 NCO M SBV 1 5 0.0000 -0.5900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002013 > ALDRICH > 251909 > 2-Ethylphenyl isocyanate > 147.17 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.4707 1.8409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 1.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -0.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -1.8635 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002014 > ALDRICH > 252298 > 3-Bromophenyl isocyanate > 198.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0970 1.8409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 1.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -0.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -1.8635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002015 > ALDRICH > 159360 > 3-Fluorophenyl isocyanate > 137.11 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.9451 -5.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -6.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 -5.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -5.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -7.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -6.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -4.7041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6719 -4.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -7.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 3 1 2 0 0 0 0 1 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 3 4 1 0 0 0 0 2 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002016 > ALDRICH > 245682 > 3-Chlorophenyl isocyanate > 153.57 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.1423 1.8409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 1.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 -0.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 -1.8635 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 -0.7613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002017 > ALDRICH > 245607 > 3,4-Dichlorophenyl isocyanate > 188.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.9451 -5.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -6.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 -5.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -5.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -7.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -6.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -4.7041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6719 -4.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -7.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 6 2 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 3 1 2 0 0 0 0 1 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 3 4 1 0 0 0 0 2 10 1 0 0 0 0 5 6 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002019 > ALDRICH > 241601 > 3-Methoxyphenyl isocyanate > 149.15 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.9451 -5.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -6.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 -5.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -5.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -7.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -6.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -4.7041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6719 -4.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -7.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 3 1 2 0 0 0 0 1 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 3 4 1 0 0 0 0 2 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002021 > ALDRICH > 143626 > m-Tolyl isocyanate > 133.15 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.0973 1.2899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 0.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 1.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 -1.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 -1.3125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002022 > ALDRICH > 241563 > 4-Bromophenyl isocyanate > 198.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.9451 -5.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -6.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 -5.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -5.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -7.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -6.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -4.7041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6719 -4.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -7.8755 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 3 1 2 0 0 0 0 1 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 3 4 1 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002023 > ALDRICH > F14335 > 4-Fluorophenyl isocyanate > 137.11 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.9451 -5.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -6.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 -5.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -5.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -7.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -6.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -4.7041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6719 -4.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -7.8755 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 3 1 2 0 0 0 0 1 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 3 4 1 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002024 > ALDRICH > 152277 > 4-Chlorophenyl isocyanate > 153.57 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.9451 -5.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -6.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 -5.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -5.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -7.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -6.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -4.7041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6719 -4.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -7.8755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -8.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 6 2 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 3 1 2 0 0 0 0 1 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 3 4 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002026 > ALDRICH > 238600 > 4-Methoxyphenyl isocyanate , 99 % > 149.15 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.4663 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 -1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 2 0 5 12 1 0 12 13 2 0 13 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002027 > ALDRICH > 159344 > Ethyl 4-isocyanatobenzoate > 191.18 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0215 0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -0.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 1.4691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 1.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NCO M SBV 1 8 -4.7363 5.3707 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002029 > ALDRICH > 143634 > p-Tolyl isocyanate > 133.15 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.8438 -0.1308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -1.1039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 5 6 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 4 5 6 M SBL 1 1 3 M SMT 1 NCO M SBV 1 3 -3.8238 2.7375 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002031 > ALDRICH > 201006 > N-(Chlorocarbonyl) isocyanate > 105.48 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.4184 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -3.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 -4.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4524 -3.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4524 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 -2.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9685 -2.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9685 -2.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4858 -3.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8900 -3.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 -3.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 G 9 7 NCO M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SMT 1 NCO M SBV 1 7 -0.5200 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002032 > ALDRICH > 308188 > Benzoyl isocyanate > 147.13 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 1.8027 0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 -0.6866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 3.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3761 0.9516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 -2.3004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.2964 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 -0.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 8 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002033 > ALDRICH > 217328 > Trichloroacetyl isocyanate > 188.4 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 1.2609 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 -1.3929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 -1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -0.2470 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 -1.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002034 > ALDRICH > 259322 > Chloroacetyl isocyanate > 119.51 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 -1.2509 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.4965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 0.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 6 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NCO M SBV 1 9 -2.8741 4.6072 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002036 > ALDRICH > 220566 > (S)-(-)-alpha-Methylbenzyl isocyanate > 147.17 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.3231 -0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -0.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 -0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 0.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 -0.8845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 -0.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -0.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 7 8 9 M SBL 1 1 6 M SMT 1 NCO M SBV 1 6 -4.7028 4.0998 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002040 > ALDRICH > 238627 > Ethyl isocyanatoacetate > 129.11 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 5.6081 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2524 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3945 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8234 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5379 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2524 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002041 > ALDRICH > 305405 > Octadecyl isocyanate , 98 % > 295.5 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3104 1.2894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 0.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 -0.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 -0.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003840 > ALDRICH > C105198 > Cyclohexyl isocyanate > 125.17 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.7837 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 2 0 12 13 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 12 M SMT 1 NCO M SBV 1 12 0.0000 -0.8221 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003881 > ALDRICH > 170518 > 1-Naphthyl isocyanate > 169.18 $$$$ 15 16 0 0 1 0 0 0 0 0 1 V2000 -1.9654 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 0.4965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 0.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 1 0 0 13 14 2 0 0 0 14 15 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 14 M SMT 1 NCO M SBV 1 14 -2.9011 2.5877 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004015 > ALDRICH > 220442 > (R)-(-)-1-(1-Naphthyl)ethyl isocyanate > 197.23 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.1407 1.4071 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1608 2.1526 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4379 2.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 -1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 0.2220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 -2.1267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 -2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007055 > ALDRICH > 258636 > 4-Fluoro-3-nitrophenyl isocyanate > 182.11 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 2 0 8 9 2 0 1 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 7 8 9 M SBL 1 1 7 M SMT 1 NCO M SBV 1 7 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 10 11 12 M SBL 2 1 10 M SMT 2 NO2 M SBV 2 10 -0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007092 > Aldrich > 269409 > 2-Nitrophenyl isocyanate > 164.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3535 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 2 0 8 9 2 0 6 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 7 8 9 M SBL 1 1 7 M SMT 1 NCO M SBV 1 7 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 10 11 12 M SBL 2 1 10 M SMT 2 NO2 M SBV 2 10 0.0000 0.8221 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007220 > Aldrich > 269417 > 3-Nitrophenyl isocyanate > 164.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.0656 -5.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 -5.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 -5.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 -4.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 -4.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -3.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 -2.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -2.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4978 -2.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -6.2801 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7819 -6.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 -6.6953 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 7 6 NCO G 10 1 NO2 M CHG 2 10 1 12 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 7 8 9 M SBL 1 1 2 M SDI 1 4 5.2600 -3.2500 4.8500 -3.2500 M SMT 1 NCO M SBV 1 2 0.0000 -0.8300 M SAL 2 3 10 11 12 M SBL 2 1 3 M SDI 2 4 4.8500 -6.0000 5.2600 -6.0000 M SMT 2 NO2 M SBV 2 3 0.0000 0.8200 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007306 > Aldrich > 269425 > 4-Nitrophenyl isocyanate > 164.12 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.2509 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 0.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NCO M SBV 1 8 -2.6163 3.0510 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009701 > ALDRICH > 227269 > Benzyl isocyanate > 133.15 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.3009 -0.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.4111 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 0.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 4 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 1 2 3 4 5 6 7 M SMT 1 Cl3CNCO M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009979 > ALDRICH > 250767 > Trichloromethyl isocyanate > 160.39 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 1.3804 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 0.4490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 -0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 0.4511 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0336 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010384 > ALDRICH > 282405 > 3-Chloropropyl isocyanate > 119.55 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.1316 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -1.3929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -1.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0297 -1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011719 > ALDRICH > 308226 > Ethyl isocyanatoformate > 115.09 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 3.7860 2.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 1.4499 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 3.5532 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 3.5532 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 1.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 -0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 2.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 -0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 1.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 -2.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 2.2632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -2.9420 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 -3.5532 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 -2.1960 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 2.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 16 17 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013559 > Aldrich > 374857 > 3,5-Bis(trifluoromethyl)phenyl isocyanate > 255.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.6685 0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 -1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 1.1100 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -3.3899 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 1.1100 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 2.6099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 3.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 2.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013842 > ALDRICH > 511994 > 2,4,6-Tribromophenyl isocyanate > 355.81 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.5905 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0566 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 1.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 1.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 6 9 1 0 0 0 9 10 2 0 0 0 10 11 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NCO M SBV 1 9 -4.3433 4.8307 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013843 > ALDRICH > 374903 > 2,5-Difluorophenyl isocyanate > 155.1 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.5999 -0.7624 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 1.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 -1.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 0.8574 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 2.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 0.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 0.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 -0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 4 2 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013844 > ALDRICH > 478636 > 2,4,5-Trichlorophenyl isocyanate > 222.46 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.5999 0.7874 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 1.2524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 -1.1974 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 0.7924 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 1.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 -0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 -0.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 4 2 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013845 > ALDRICH > 478644 > 2,4,6-Trichlorophenyl isocyanate > 222.46 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7226 1.6516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1627 2.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 1.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 -0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 -0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -0.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 2.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 0.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013848 > ALDRICH > 439983 > Methyl 2-isocyanatobenzoate > 177.16 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.2780 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -2.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 -3.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -2.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 1.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 1.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013849 > ALDRICH > 467251 > Ethyl 2-isocyanatobenzoate > 191.18 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 2 0 11 12 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NCO M SBV 1 10 -0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013850 > ALDRICH > 478989 > 2-Isopropylphenyl isocyanate > 161.2 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.7737 -3.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 -3.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 -3.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 -3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 -3.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 -2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2956 -2.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3007 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -2.2351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6931 -2.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 -2.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 4 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 G 9 6 NCO M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 6 M SMT 1 NCO M SBV 1 6 0.0000 -0.5900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013851 > ALDRICH > 478148 > 2,3-Dimethylphenyl isocyanate > 147.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 5 8 1 0 8 9 2 0 9 10 2 0 2 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NCO M SBV 1 8 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 ^OCH3 M SBV 2 11 0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013852 > ALDRICH > 481866 > 4-Methoxy-2-methylphenyl isocyanate > 163.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.6729 -2.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 -2.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 -3.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6659 -3.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1794 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1782 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6885 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -3.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6883 -2.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1008 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 -2.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 3 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 G 9 6 NCO M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 6 M SMT 1 NCO M SBV 1 6 -0.5100 -0.2900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013853 > ALDRICH > 478539 > 2,4-Dimethylphenyl isocyanate > 147.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.6708 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 -2.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 -3.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 -3.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 -3.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1761 -2.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6864 -3.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6503 -2.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 -2.5395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 -2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5112 -2.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 2 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 G 9 6 NCO M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 6 M SMT 1 NCO M SBV 1 6 -0.5100 -0.2900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013854 > ALDRICH > 478660 > 2,5-Dimethylphenyl isocyanate > 147.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 6 9 1 0 5 10 1 0 10 11 2 0 11 12 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NCO M SBV 1 10 -0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013855 > ALDRICH > 478792 > 2-Ethyl-6-methylphenyl isocyanate > 161.2 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.8505 -3.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 -3.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -4.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 -3.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 -3.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -2.3025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 -2.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3731 -4.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9585 -4.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 10 11 3 0 0 0 0 G 7 6 NCO G 10 4 CN M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 7 8 9 M SBL 1 1 3 M SMT 1 NCO M SBV 1 3 0.0000 -0.5800 M SAL 2 2 10 11 M SBL 2 1 4 M SMT 2 CN M SBV 2 4 -0.5100 0.2900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013856 > ALDRICH > 439991 > 3-Cyanophenyl isocyanate > 144.13 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7254 -0.5724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 1.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 2.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 -0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 -1.0525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013857 > ALDRICH > 478431 > 5-Chloro-2,4-dimethoxyphenyl isocyanate > 213.62 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 2 8 1 0 5 9 1 0 9 10 2 0 10 11 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NCO M SBV 1 9 -0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013858 > ALDRICH > 478245 > 3-Chloro-4-methylphenyl isocyanate > 167.59 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7385 1.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 1.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 -0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 -0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 -1.9201 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 1.9201 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013859 > ALDRICH > 389056 > 3,5-Dichlorophenyl isocyanate > 188.01 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7570 -0.9674 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 1.0824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 1.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 -0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 -0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 -0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 0.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013860 > ALDRICH > 478237 > 5-Chloro-2-methoxyphenyl isocyanate > 183.59 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.4429 -0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 0.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 -1.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -2.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -1.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 1.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 1.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013861 > ALDRICH > 456187 > 3,4,5-Trimethoxyphenyl isocyanate > 209.2 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.1470 0.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 -1.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013862 > ALDRICH > 478164 > 3,5-Dimethoxyphenyl isocyanate > 179.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0226 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 1.2629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 1.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 1.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -0.8518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -1.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 2 0 0 0 8 9 2 0 0 0 6 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 7 8 9 M SBL 1 1 7 M SMT 1 NCO M SBV 1 7 -7.1130 7.6137 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 10 M SMT 2 SCH3 M SBV 2 10 -7.2084 6.7365 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013863 > ALDRICH > 478814 > 3-(Methylthio)phenyl isocyanate > 165.21 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.0131 1.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 0.9116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 3.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 1.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 0.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -1.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -2.8847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 -3.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 -2.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013865 > ALDRICH > 440000 > Ethyl 3-isocyanatobenzoate > 191.18 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 2 0 11 12 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NCO M SBV 1 10 -0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013866 > ALDRICH > 439940 > 3-Acetylphenyl isocyanate > 161.16 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.7781 -2.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7743 -3.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2837 -3.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 -3.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7928 -2.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -2.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 -3.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 -4.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 -1.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 -1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 -1.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 9 1 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 G 9 6 NCO M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 5 M SMT 1 NCO M SBV 1 5 0.0000 -0.5800 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013867 > ALDRICH > 478458 > 3,4-Dimethylphenyl isocyanate > 147.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2489 -3.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2451 -3.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7545 -3.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 -3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 -3.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7719 -4.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 -3.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 -2.2359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 -2.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 -2.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 9 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 G 9 6 NCO M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 5 M SMT 1 NCO M SBV 1 5 0.0000 -0.5900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013868 > ALDRICH > 390100 > 3,5-Dimethylphenyl isocyanate > 147.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 1 7 1 0 5 8 1 0 8 9 2 0 9 10 2 0 4 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NCO M SBV 1 8 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 -0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013869 > ALDRICH > 478547 > 2-Methoxy-5-methylphenyl isocyanate > 163.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2489 -3.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2451 -3.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7545 -3.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 -3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 -3.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7719 -4.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 -2.2359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 -2.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 -2.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 9 1 0 0 0 0 4 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 G 9 6 NCO M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 3 M SMT 1 NCO M SBV 1 3 0.0000 -0.5900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013870 > ALDRICH > 478121 > 3-Ethylphenyl isocyanate > 147.17 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.4205 0.9624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -2.7974 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 -0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -1.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 -1.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 0.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 0.9914 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 -0.9674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 0.0124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 0.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013871 > ALDRICH > 484946 > 4-Bromo-2-(trifluoromethyl)phenyl isocyanate > 266.01 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.3612 0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 0.0844 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 2.1947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 2.1947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -2.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 1.0691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 -2.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013873 > ALDRICH > 374873 > 4-Chloro-2-(trifluoromethyl)phenyl isocyanate > 221.56 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.2735 1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 1.1909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 3.2960 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 3.2960 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 -0.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -1.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 3.5425 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -2.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 -0.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 -3.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 -2.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013874 > ALDRICH > 374881 > 4-Chloro-3-(trifluoromethyl)phenyl isocyanate > 221.56 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.5249 1.2474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 -1.2024 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 1.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 1.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -0.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 -0.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 -0.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013875 > ALDRICH > 478687 > 4-Iodophenyl isocyanate > 245.02 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.1550 0.1174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8049 0.1174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 0.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013876 > ALDRICH > 478970 > 4-Phenoxyphenyl isocyanate > 211.22 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7107 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 2 1 0 8 7 1 0 9 8 1 0 5 10 1 0 10 11 2 0 11 12 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NCO M SBV 1 10 -0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013877 > ALDRICH > 439967 > 4-Ethoxyphenyl isocyanate > 163.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3786 -0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 0.9546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 0.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 -0.5421 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 2 0 0 0 8 9 2 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 7 8 9 M SBL 1 1 7 M SMT 1 NCO M SBV 1 7 -6.7570 7.3054 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 10 M SMT 2 ^SCH3 M SBV 2 10 -7.2084 6.6337 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013878 > ALDRICH > 415960 > 4-(Methylthio)phenyl isocyanate > 165.21 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 2 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 2 0 11 12 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NCO M SBV 1 10 -0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013879 > ALDRICH > 439932 > 4-Acetylphenyl isocyanate > 161.16 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 2 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 2 0 11 12 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NCO M SBV 1 10 -0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013880 > ALDRICH > 439959 > 4-Isopropylphenyl isocyanate > 161.2 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.9269 -2.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 -2.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 -3.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 -3.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 -3.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4329 -2.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 -3.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3981 -3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 -2.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 -2.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 9 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 10 11 2 0 0 0 0 G 9 6 NCO M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 5 M SMT 1 NCO M SBV 1 5 -0.5200 -0.2900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013881 > ALDRICH > 478555 > 4-Ethylphenyl isocyanate , 98 % > 147.17 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.4635 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4635 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4635 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013882 > ALDRICH > 483400 > 4-Butylphenyl isocyanate > 175.23 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 3.5600 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 1 2 3 4 5 6 7 8 9 10 11 M SMT 1 CH3(CH2)6CH2NCO M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013887 > ALDRICH > 329746 > Octyl isocyanate > 155.24 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.0680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 5 11 1 0 11 12 2 0 12 13 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 12 M SMT 1 NCO M SBV 1 12 -0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014319 > DiscoveryCPR > CPS4319 > 2-Naphthyl isocyanate > 169.18 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.4264 1.4071 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7280 2.1526 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1292 2.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 -1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 -1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 -2.1267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 -2.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014698 > ALDRICH > 439975 > 4-Methyl-3-nitrophenyl isocyanate > 178.14 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0679 0.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -1.9074 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 0.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -0.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -0.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 0.1624 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0020 -0.2385 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2979 0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014700 > ALDRICH > 478288 > 4-Chloro-2-nitrophenyl isocyanate > 198.56 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3799 1.5849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -0.9649 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0810 -1.3700 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3199 -1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014704 > ALDRICH > 478180 > 2-Methyl-4-nitrophenyl isocyanate > 178.14 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.2879 0.7824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 0.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 -0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 -0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 -0.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 -0.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 -1.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 0.2224 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2220 -0.1785 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5179 1.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014705 > ALDRICH > 478334 > 4-Methyl-2-nitrophenyl isocyanate > 178.14 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7949 1.3974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 2.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 0.8974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 2.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 0.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 0.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 -0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 -0.5625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1070 -0.1635 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4149 -1.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 2 4 2 0 0 0 0 3 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014708 > ALDRICH > 478326 > 2-Fluoro-5-nitrophenyl isocyanate > 182.11 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7500 1.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 2.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 2.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 -0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 -0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 -0.5274 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1520 -0.1285 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4599 -1.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014718 > ALDRICH > 478342 > 2-Methyl-5-nitrophenyl isocyanate > 178.14 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0014 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 -0.7120 -1.2361 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 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4139 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 -0.7120 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.4096 0.0000 O 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 1 2 0 4 7 1 0 6 8 1 0 2 9 1 0 5 10 1 0 10 11 2 0 11 12 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NCO M SBV 1 10 -0.7120 -0.4111