HMDB0059960 RDKit 3D 4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cycl... 70 72 0 0 0 0 0 0 0 0999 V2000 5.4731 -0.7225 -4.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 -1.5735 -3.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 -0.9543 -1.8559 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1739 -0.7185 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -1.9671 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 -0.5598 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 0.7242 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 1.0679 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 0.1216 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0756 0.4538 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 -0.2713 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 0.0927 1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 -0.5739 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -1.7203 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5933 -2.3491 0.2272 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.7075 -3.4945 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 -3.2149 -1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7596 -1.9064 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8075 -1.2569 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 -2.0963 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1614 -1.4196 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 1.6714 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 1.6883 2.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 2.8233 3.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 3.9744 3.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 5.4520 4.0551 S 0 0 0 0 0 6 0 0 0 0 0 0 1.7330 5.5948 4.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 6.6519 3.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 5.4088 5.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 3.9682 1.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 2.8103 1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 2.8735 -0.2433 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.6071 4.4057 -0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 2.5699 -0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8511 2.2102 -1.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 -1.1463 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -1.4944 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 -0.0090 -4.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7860 -1.4245 -5.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 -0.2714 -3.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9183 -1.9269 -3.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 -2.4976 -3.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8737 -0.1736 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0237 -0.0655 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4428 -1.7342 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6348 -2.3060 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 -2.7987 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 1.4870 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 2.0856 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 0.9283 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 -0.2419 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3110 -4.2994 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 -3.9777 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6424 -2.1207 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9226 -3.6638 -2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5073 -3.6802 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5915 -1.3515 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2505 -2.8992 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3381 -0.4385 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5284 -0.7749 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3996 -1.9685 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3209 -2.9285 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -1.7316 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 0.8128 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 2.8191 4.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 6.2849 5.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 4.8787 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 1.2979 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 -1.9088 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -2.5247 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 14 20 1 0 20 21 2 0 10 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 25 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 32 34 2 0 32 35 1 0 9 36 1 0 36 37 2 0 37 6 1 0 21 11 1 0 31 22 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 2 42 1 0 4 43 1 0 4 44 1 0 5 45 1 0 5 46 1 0 5 47 1 0 7 48 1 0 8 49 1 0 12 50 1 0 13 51 1 0 16 52 1 0 16 53 1 0 17 54 1 0 17 55 1 0 17 56 1 0 18 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 21 63 1 0 23 64 1 0 24 65 1 0 29 66 1 0 30 67 1 0 35 68 1 0 36 69 1 0 37 70 1 0 M CHG 1 15 1 M END