HMDB0250083 RDKit 3D Chlorambucil-tertiary butyl ester 50 50 0 0 0 0 0 0 0 0999 V2000 6.0161 1.3551 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0989 0.2136 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1932 -1.1092 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4213 0.3398 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 0.2229 -0.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 0.1560 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 0.0792 1.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 0.1713 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 0.0951 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 0.1091 -1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 0.0374 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -1.1845 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 -1.2711 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -0.1453 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8862 -0.2327 0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3401 0.7982 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 0.3497 2.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8328 -0.8843 2.7881 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7043 -1.3455 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8612 -0.8423 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1541 -0.0371 -2.4001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 1.0928 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 1.1703 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5383 0.9286 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4161 2.1837 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0724 1.6565 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 -1.0813 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2613 -1.2034 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9787 -1.9443 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6037 -0.5517 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2190 0.5860 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3046 1.1932 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -0.6810 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 1.1075 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 -0.8249 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 0.9592 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 1.0899 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5341 -0.7495 -2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 -2.1230 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 -2.2621 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 1.2854 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 1.5878 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6370 0.0791 3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9491 1.2705 3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1059 -1.9734 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0396 -2.0101 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4704 -1.6790 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5138 -0.1614 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 2.0160 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 2.1636 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 15 19 1 0 19 20 1 0 20 21 1 0 14 22 1 0 22 23 2 0 23 11 1 0 1 24 1 0 1 25 1 0 1 26 1 0 3 27 1 0 3 28 1 0 3 29 1 0 4 30 1 0 4 31 1 0 4 32 1 0 8 33 1 0 8 34 1 0 9 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 12 39 1 0 13 40 1 0 16 41 1 0 16 42 1 0 17 43 1 0 17 44 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 1 0 22 49 1 0 23 50 1 0 M END