HMDB0251199 RDKit 3D Dichloromethotrexate 55 57 0 0 0 0 0 0 0 0999 V2000 2.5946 -1.7943 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0532 -1.3728 0.2045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 -1.5096 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -0.7974 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 -0.6318 -2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9648 0.0112 -2.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5049 0.5120 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6882 1.1591 -1.1085 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2308 1.6629 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4808 2.3407 -0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5308 1.4938 1.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 0.8574 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 0.6745 2.3879 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7946 0.3415 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -0.2955 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 -0.7962 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 0.5659 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.6600 0.5781 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 1.1396 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 0.3631 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 0.9956 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 2.2762 0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 0.2833 0.2277 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5850 0.9954 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4904 0.5950 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8646 -0.8573 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7451 -1.2413 -2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4584 -1.0421 -3.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9887 -1.8646 -1.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3256 0.7287 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -0.0106 2.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5693 1.3217 1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 -0.9915 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -1.5816 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 -3.3079 -0.1580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 -2.2779 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -2.5205 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -0.9037 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -2.5996 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 -1.1647 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3779 -1.0113 -3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5437 3.3652 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3676 1.8286 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9095 1.3669 2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7570 -0.1848 2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 2.2272 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3339 -0.7733 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 2.0811 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9767 0.8007 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4184 1.1868 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3883 -1.0926 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9465 -1.5007 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7814 -1.3617 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6053 2.2653 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 -1.6143 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 2 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 24 30 1 0 30 31 2 0 30 32 1 0 20 33 1 0 33 34 2 0 34 35 1 0 15 4 1 0 34 16 1 0 14 7 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 3 40 1 0 5 41 1 0 10 42 1 0 10 43 1 0 13 44 1 0 13 45 1 0 19 46 1 0 23 47 1 0 24 48 1 0 25 49 1 0 25 50 1 0 26 51 1 0 26 52 1 0 29 53 1 0 32 54 1 0 33 55 1 0 M END