Mercurial > repos > bgruening > mordred
diff test-data/10mol.sdf @ 0:ea68b86303e2 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
| author | bgruening |
|---|---|
| date | Thu, 23 May 2019 18:31:43 -0400 |
| parents | |
| children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/10mol.sdf Thu May 23 18:31:43 2019 -0400 @@ -0,0 +1,759 @@ + + SciTegic01171120562D + + 26 30 0 0 0 0 999 V2000 + -8.6396 0.9568 0.0000 O 0 0 + -7.6023 1.5602 0.0000 C 0 0 + -7.6071 3.0602 0.0000 C 0 0 + -6.3104 3.8143 0.0000 C 0 0 + -5.0090 3.0685 0.0000 C 0 0 + -5.0040 1.5682 0.0000 C 0 0 + -6.3008 0.8143 0.0000 C 0 0 + -3.7006 0.8244 0.0000 C 0 0 + -3.7006 -0.6045 0.0000 N 0 0 + -2.4915 -1.3190 0.0000 C 0 0 + -2.5059 -2.8197 0.0000 N 0 0 + -1.2156 -3.5847 0.0000 C 0 0 + -1.2329 -5.0846 0.0000 C 0 0 + -2.5404 -5.8196 0.0000 O 0 0 + -3.8308 -5.0547 0.0000 C 0 0 + -3.8135 -3.5548 0.0000 C 0 0 + -1.2274 -0.6045 0.0000 C 0 0 + 0.0000 -1.3190 0.0000 O 0 0 + 1.2274 -0.6045 0.0000 C 0 0 + 2.4732 -1.3190 0.0000 N 0 0 + 3.7372 -0.6045 0.0000 C 0 0 + 3.7372 0.8244 0.0000 C 0 0 + 2.4732 1.5389 0.0000 C 0 0 + 1.2274 0.8244 0.0000 C 0 0 + -1.2274 0.8244 0.0000 C 0 0 + -2.4915 1.5389 0.0000 N 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 2 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 11 16 1 0 + 10 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 19 24 1 0 + 24 25 1 0 + 17 25 2 0 + 25 26 1 0 + 8 26 2 0 +M END +> <mr_id> +4358263 + +> <SMI> +Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 + +$$$$ + + SciTegic01171120562D + + 43 51 0 0 1 0 999 V2000 + -4.7204 3.3431 0.0000 C 0 0 + -4.1471 2.2890 0.0000 O 0 0 + -2.6500 2.2500 0.0000 C 0 0 2 0 0 0 + -1.8100 3.5000 0.0000 C 0 0 1 0 0 0 + -0.2400 3.5200 0.0000 C 0 0 + 0.5000 2.1800 0.0000 C 0 0 1 0 0 0 + -1.0600 2.1800 0.0000 O 0 0 + -1.8300 0.9300 0.0000 C 0 0 1 0 0 0 + -3.0300 0.9300 0.0000 C 0 0 + -0.9800 -0.7800 0.0000 N 0 0 + -2.1300 -1.4600 0.0000 C 0 0 + -3.3200 -0.7600 0.0000 C 0 0 + -4.5500 -1.4800 0.0000 C 0 0 + -4.5800 -2.7700 0.0000 C 0 0 + -3.3400 -3.4700 0.0000 C 0 0 + -2.1300 -2.7900 0.0000 C 0 0 + 0.2400 -2.7700 0.0000 C 0 0 + 1.4300 -3.4700 0.0000 C 0 0 + 1.7600 -4.9700 0.0000 C 0 0 + 3.2600 -5.0800 0.0000 N 0 0 + 3.8500 -3.6300 0.0000 C 0 0 + 4.9971 -3.2777 0.0000 O 0 0 + 2.6600 -2.7500 0.0000 C 0 0 + 2.6800 -1.4600 0.0000 C 0 0 + 3.7900 0.5600 0.0000 C 0 0 + 4.9600 1.2800 0.0000 C 0 0 + 4.9600 2.6300 0.0000 C 0 0 + 3.8100 3.2900 0.0000 C 0 0 + 2.6400 2.5900 0.0000 C 0 0 + 2.6400 1.2400 0.0000 C 0 0 + 1.4900 0.5400 0.0000 N 0 0 + 1.4500 -0.7600 0.0000 C 0 0 + 0.2400 -1.4400 0.0000 C 0 0 + -2.5511 4.8030 0.0000 N 0 0 + -1.9442 5.8382 0.0000 C 0 0 + -4.0519 4.8135 0.0000 C 0 0 + -4.6588 3.7783 0.0000 O 0 0 + -4.7941 6.1180 0.0000 C 0 0 + -6.2940 6.1306 0.0000 C 0 0 + -7.0331 7.4359 0.0000 C 0 0 + -6.2722 8.7286 0.0000 C 0 0 + -4.7723 8.7160 0.0000 C 0 0 + -4.0332 7.4108 0.0000 C 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 6 5 1 6 + 6 7 1 0 + 7 8 1 0 + 3 8 1 0 + 8 9 1 1 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 11 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 18 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 25 30 2 0 + 30 31 1 0 + 6 31 1 0 + 31 32 1 0 + 24 32 2 0 + 32 33 1 0 + 10 33 1 0 + 17 33 2 0 + 4 34 1 6 + 34 35 1 0 + 34 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 42 43 1 0 + 38 43 2 0 +M END +> <mr_id> +8573 + +> <SMI> +CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9 + +$$$$ + + SciTegic01171120562D + + 25 28 0 0 0 0 999 V2000 + -6.2193 5.8633 0.0000 Cl 0 0 + -5.1815 5.2608 0.0000 C 0 0 + -3.8807 6.0076 0.0000 C 0 0 + -2.5835 5.2544 0.0000 C 0 0 + -2.5870 3.7544 0.0000 C 0 0 + -1.2907 2.9981 0.0000 N 0 0 + -1.2964 1.4973 0.0000 C 0 0 + -2.6111 0.7486 0.0000 N 0 0 + -2.6111 -0.7486 0.0000 N 0 0 + -1.2964 -1.4973 0.0000 C 0 0 + -1.2907 -2.9981 0.0000 C 0 0 + -2.5870 -3.7544 0.0000 C 0 0 + -2.5835 -5.2544 0.0000 C 0 0 + -3.8807 -6.0076 0.0000 C 0 0 + -5.1815 -5.2608 0.0000 N 0 0 + -5.1852 -3.7608 0.0000 C 0 0 + -3.8880 -3.0076 0.0000 C 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + 1.2964 -1.4973 0.0000 C 0 0 + 2.5929 -0.7486 0.0000 C 0 0 + 2.5929 0.7486 0.0000 C 0 0 + 1.2964 1.4973 0.0000 C 0 0 + 0.0000 0.7486 0.0000 C 0 0 + -3.8880 3.0076 0.0000 C 0 0 + -5.1852 3.7608 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 12 17 2 0 + 10 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 7 23 2 0 + 18 23 1 0 + 5 24 2 0 + 24 25 1 0 + 2 25 2 0 +M END +> <mr_id> +4027 + +> <SMI> +Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1 + +$$$$ + + SciTegic01171120562D + + 26 28 0 0 1 0 999 V2000 + -1.2878 3.1508 0.0000 C 0 0 + -2.3292 3.7470 0.0000 C 0 0 + -3.6267 2.9927 0.0000 C 0 0 2 0 0 0 + -4.9300 3.7369 0.0000 C 0 0 + -4.9364 4.9369 0.0000 O 0 0 + -3.6187 1.4919 0.0000 N 0 0 + -2.3155 0.7475 0.0000 C 0 0 + -2.3155 -0.7475 0.0000 N 0 0 + -1.0028 -1.5132 0.0000 C 0 0 + -0.9971 -3.0138 0.0000 N 0 0 + -2.2935 -3.7700 0.0000 C 0 0 + -2.2878 -5.2708 0.0000 C 0 0 + -3.5824 -6.0284 0.0000 C 0 0 + -3.5736 -7.5284 0.0000 C 0 0 + -2.2702 -8.2708 0.0000 C 0 0 + -0.9756 -7.5132 0.0000 C 0 0 + -0.9844 -6.0132 0.0000 C 0 0 + 0.2917 -0.7475 0.0000 C 0 0 + 1.7138 -1.2033 0.0000 N 0 0 + 2.5889 0.0182 0.0000 C 0 0 + 1.7138 1.2033 0.0000 N 0 0 + 2.1812 2.6271 0.0000 C 0 0 + 3.3556 2.8737 0.0000 C 0 0 + 1.3808 3.5211 0.0000 C 0 0 + 0.2917 0.7475 0.0000 C 0 0 + -1.0028 1.5132 0.0000 N 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 1 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 12 17 2 0 + 9 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 21 25 1 0 + 18 25 2 0 + 25 26 1 0 + 7 26 2 0 +M END +> <mr_id> +600 + +> <SMI> +CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 + +$$$$ + + SciTegic01171120562D + + 25 28 0 0 0 0 999 V2000 + 2.3383 -1.3500 0.0000 O 0 0 + 1.2990 -0.7500 0.0000 C 0 0 + 1.2990 0.7500 0.0000 C 0 0 + 0.0000 1.5000 0.0000 C 0 0 + -1.2990 0.7500 0.0000 C 0 0 + -1.2990 -0.7500 0.0000 C 0 0 + 0.0000 -1.5000 0.0000 C 0 0 + -2.5987 1.5004 0.0000 C 0 0 + -2.7390 2.9810 0.0000 N 0 0 + -4.2067 3.2905 0.0000 C 0 0 + -4.9546 1.9903 0.0000 C 0 0 + -3.9492 0.8772 0.0000 N 0 0 + -6.4469 1.8311 0.0000 C 0 0 + -7.4153 2.9701 0.0000 C 0 0 + -8.8906 2.6991 0.0000 C 0 0 + -9.3937 1.2860 0.0000 N 0 0 + -8.4213 0.1438 0.0000 C 0 0 + -6.9460 0.4147 0.0000 C 0 0 + -4.8193 4.6606 0.0000 C 0 0 + -4.0353 5.9336 0.0000 C 0 0 + -4.7489 7.2530 0.0000 C 0 0 + -6.2483 7.2947 0.0000 C 0 0 + -6.8192 8.3502 0.0000 F 0 0 + -7.0341 6.0170 0.0000 C 0 0 + -6.3205 4.6976 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 2 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 8 12 1 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 13 18 2 0 + 10 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 22 24 2 0 + 24 25 1 0 + 19 25 2 0 +M END +> <mr_id> +8393 + +> <SMI> +Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 + +$$$$ + + SciTegic01171120562D + + 27 30 0 0 0 0 999 V2000 + 3.6375 -0.9049 0.0000 C 0 0 + 2.5973 -1.5031 0.0000 S 0 0 + 2.5956 -2.7031 0.0000 O 0 0 + 1.2990 -0.7500 0.0000 C 0 0 + 1.2990 0.7500 0.0000 C 0 0 + 0.0000 1.5000 0.0000 C 0 0 + -1.2990 0.7500 0.0000 C 0 0 + -1.2990 -0.7500 0.0000 C 0 0 + 0.0000 -1.5000 0.0000 C 0 0 + -2.5987 1.5004 0.0000 C 0 0 + -2.7390 2.9810 0.0000 N 0 0 + -4.2067 3.2905 0.0000 C 0 0 + -4.9546 1.9903 0.0000 C 0 0 + -3.9492 0.8772 0.0000 N 0 0 + -6.4469 1.8311 0.0000 C 0 0 + -7.4153 2.9701 0.0000 C 0 0 + -8.8906 2.6991 0.0000 C 0 0 + -9.3937 1.2860 0.0000 N 0 0 + -8.4213 0.1438 0.0000 C 0 0 + -6.9460 0.4147 0.0000 C 0 0 + -4.8193 4.6606 0.0000 C 0 0 + -4.0353 5.9336 0.0000 C 0 0 + -4.7489 7.2530 0.0000 C 0 0 + -6.2483 7.2947 0.0000 C 0 0 + -6.8192 8.3502 0.0000 F 0 0 + -7.0341 6.0170 0.0000 C 0 0 + -6.3205 4.6976 0.0000 C 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 4 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 15 20 2 0 + 12 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 24 26 2 0 + 26 27 1 0 + 21 27 2 0 +M END +> <mr_id> +3250 + +> <SMI> +CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 + +$$$$ + + SciTegic01171120562D + + 29 33 0 0 0 0 999 V2000 + -12.5295 0.6317 0.0000 N 0 0 + -11.9608 1.6884 0.0000 C 0 0 + -12.5918 2.7091 0.0000 O 0 0 + -10.4606 1.7327 0.0000 C 0 0 + -9.6699 0.4580 0.0000 C 0 0 + -8.1707 0.5054 0.0000 C 0 0 + -7.4652 1.8235 0.0000 C 0 0 + -8.2527 3.1022 0.0000 C 0 0 + -9.7520 3.0548 0.0000 C 0 0 + -5.9730 1.9836 0.0000 C 0 0 + -4.9669 0.8711 0.0000 N 0 0 + -3.6168 1.4950 0.0000 C 0 0 + -3.7580 2.9756 0.0000 C 0 0 + -5.2259 3.2843 0.0000 N 0 0 + -2.6389 3.9757 0.0000 C 0 0 + -1.1867 3.6217 0.0000 C 0 0 + -0.1511 4.7069 0.0000 C 0 0 + -0.5731 6.1463 0.0000 C 0 0 + -2.0307 6.5006 0.0000 C 0 0 + -3.0662 5.4154 0.0000 N 0 0 + -2.3155 0.7475 0.0000 C 0 0 + -2.3155 -0.7475 0.0000 C 0 0 + -1.0028 -1.5132 0.0000 C 0 0 + 0.2917 -0.7475 0.0000 C 0 0 + 1.7138 -1.2033 0.0000 O 0 0 + 2.5889 0.0182 0.0000 C 0 0 + 1.7138 1.2033 0.0000 O 0 0 + 0.2917 0.7475 0.0000 C 0 0 + -1.0028 1.5132 0.0000 C 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 4 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 15 20 2 0 + 12 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 24 28 2 0 + 28 29 1 0 + 21 29 2 0 +M END +> <mr_id> +4347423 + +> <SMI> +NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4 + +$$$$ + + SciTegic01171120562D + + 32 34 0 0 0 0 999 V2000 + 3.6331 -3.6060 0.0000 C 0 0 + 2.5951 -3.0039 0.0000 N 0 0 + 2.5973 -1.5031 0.0000 C 0 0 + 3.6375 -0.9049 0.0000 O 0 0 + 1.2990 -0.7500 0.0000 C 0 0 + 1.2990 0.7500 0.0000 C 0 0 + 0.0000 1.5000 0.0000 C 0 0 + -0.0031 3.0008 0.0000 O 0 0 + -1.3039 3.7494 0.0000 C 0 0 + -1.3092 5.2494 0.0000 C 0 0 + -2.6108 5.9949 0.0000 C 0 0 + -3.9073 5.2404 0.0000 C 0 0 + -5.2112 5.9836 0.0000 N 0 0 + -6.5072 5.2269 0.0000 C 0 0 + -6.5010 4.0269 0.0000 O 0 0 + -7.8111 5.9701 0.0000 N 0 0 + -9.1072 5.2134 0.0000 C 0 0 + -10.4114 5.9543 0.0000 C 0 0 + -11.7053 5.1953 0.0000 C 0 0 + -11.6949 3.6953 0.0000 C 0 0 + -12.7299 3.0882 0.0000 Cl 0 0 + -10.3907 2.9543 0.0000 C 0 0 + -9.0969 3.7133 0.0000 C 0 0 + -10.3803 1.4536 0.0000 C 0 0 + -11.4150 0.8457 0.0000 F 0 0 + -9.3367 0.8611 0.0000 F 0 0 + -10.3714 0.2536 0.0000 F 0 0 + -3.9021 3.7404 0.0000 C 0 0 + -2.6005 2.9949 0.0000 C 0 0 + -1.2990 0.7500 0.0000 C 0 0 + -1.2990 -0.7500 0.0000 C 0 0 + 0.0000 -1.5000 0.0000 N 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 22 23 1 0 + 17 23 2 0 + 22 24 1 0 + 24 25 1 0 + 24 26 1 0 + 24 27 1 0 + 12 28 2 0 + 28 29 1 0 + 9 29 2 0 + 7 30 1 0 + 30 31 2 0 + 31 32 1 0 + 5 32 2 0 +M END +> <mr_id> +4255941 + +> <SMI> +CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 + +$$$$ + + SciTegic01171120562D + + 35 42 0 0 1 0 999 V2000 + -1.9455 5.8387 0.0000 C 0 0 + -2.5513 4.8029 0.0000 N 0 0 + -1.8100 3.5000 0.0000 C 0 0 2 0 0 0 + -0.2400 3.5200 0.0000 C 0 0 + 0.5000 2.1800 0.0000 C 0 0 1 0 0 0 + -1.0600 2.1800 0.0000 O 0 0 + -1.8300 0.9300 0.0000 C 0 0 1 0 0 0 + -3.0300 0.9300 0.0000 C 0 0 + -2.6500 2.2500 0.0000 C 0 0 2 0 0 0 + -4.1471 2.2892 0.0000 O 0 0 + -4.7748 1.2665 0.0000 C 0 0 + -0.9800 -0.7800 0.0000 N 0 0 + -2.1300 -1.4600 0.0000 C 0 0 + -3.3200 -0.7600 0.0000 C 0 0 + -4.5500 -1.4800 0.0000 C 0 0 + -4.5800 -2.7700 0.0000 C 0 0 + -3.3400 -3.4700 0.0000 C 0 0 + -2.1300 -2.7900 0.0000 C 0 0 + 0.2400 -2.7700 0.0000 C 0 0 + 1.4300 -3.4700 0.0000 C 0 0 + 1.7600 -4.9700 0.0000 C 0 0 + 3.2600 -5.0800 0.0000 N 0 0 + 3.8500 -3.6300 0.0000 C 0 0 + 4.9971 -3.2777 0.0000 O 0 0 + 2.6600 -2.7500 0.0000 C 0 0 + 2.6800 -1.4600 0.0000 C 0 0 + 3.7900 0.5600 0.0000 C 0 0 + 4.9600 1.2800 0.0000 C 0 0 + 4.9600 2.6300 0.0000 C 0 0 + 3.8100 3.2900 0.0000 C 0 0 + 2.6400 2.5900 0.0000 C 0 0 + 2.6400 1.2400 0.0000 C 0 0 + 1.4900 0.5400 0.0000 N 0 0 + 1.4500 -0.7600 0.0000 C 0 0 + 0.2400 -1.4400 0.0000 C 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 1 1 + 7 9 1 0 + 3 9 1 0 + 9 10 1 6 + 10 11 1 0 + 7 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 13 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 20 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 27 32 2 0 + 32 33 1 0 + 5 33 1 0 + 33 34 1 0 + 26 34 2 0 + 34 35 1 0 + 12 35 1 0 + 19 35 2 0 +M END +> <mr_id> +66 + +> <SMI> +CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 + +$$$$ + + SciTegic01171120562D + + 32 35 0 0 1 0 999 V2000 + 7.1381 -2.1568 0.0000 C 0 0 + 6.0456 -2.6531 0.0000 C 0 0 + 4.7409 -1.9129 0.0000 N 0 0 + 3.6552 -2.9294 0.0000 C 0 0 + 2.1855 -2.6254 0.0000 C 0 0 + 1.7138 -1.2033 0.0000 C 0 0 + 2.5889 0.0182 0.0000 C 0 0 + 3.7889 0.0269 0.0000 O 0 0 + 1.7138 1.2033 0.0000 N 0 0 + 0.2917 0.7475 0.0000 C 0 0 + -1.0028 1.5132 0.0000 C 0 0 + -2.3155 0.7475 0.0000 C 0 0 + -2.3155 -0.7475 0.0000 C 0 0 + -3.3560 -1.3452 0.0000 F 0 0 + -1.0028 -1.5132 0.0000 C 0 0 + 0.2917 -0.7475 0.0000 C 0 0 + 4.2542 -4.2907 0.0000 C 0 0 + 3.6559 -5.3308 0.0000 C 0 0 + 5.7448 -4.1226 0.0000 C 0 0 + 6.7580 -5.2264 0.0000 C 0 0 + 6.3978 -6.3710 0.0000 O 0 0 + 8.2231 -4.9012 0.0000 N 0 0 + 9.2380 -6.0068 0.0000 C 0 0 + 10.7032 -5.6816 0.0000 C 0 0 2 0 0 0 + 11.0634 -4.5369 0.0000 O 0 0 + 11.7181 -6.7872 0.0000 C 0 0 + 13.1833 -6.4620 0.0000 N 0 0 + 14.1993 -7.5656 0.0000 C 0 0 + 15.6630 -7.2376 0.0000 C 0 0 + 16.1108 -5.8060 0.0000 O 0 0 + 15.0949 -4.7024 0.0000 C 0 0 + 13.6312 -5.0304 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 6 16 1 0 + 10 16 2 0 + 4 17 2 0 + 17 18 1 0 + 17 19 1 0 + 2 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 6 + 24 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 27 32 1 0 +M END +> <mr_id> +4362206 + +> <SMI> +Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 + +$$$$