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MOE2018 3D
13 14 0 0 0 0 0 0 0 0999 V2000
0.7470 0.5310 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 1.1890 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2760 0.6630 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0930 -0.6540 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 -1.3640 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 -0.5210 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7550 1.1510 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8960 0.7980 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 -1.1770 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 -0.0180 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5530 -0.4850 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4150 -0.1300 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5140 0.6860 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 4 1 0 0 0 0
2 3 1 0 0 0 0
3 6 2 0 0 0 0
4 5 1 0 0 0 0
4 9 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
M END
> <Copy of mol>
C(c1ccccc1)c1ccccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
13 14 0 0 0 0 0 0 0 0999 V2000
0.8270 0.9170 0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3880 1.3950 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 0.5580 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9930 -0.4110 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2330 -0.9240 -0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3090 -0.8180 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9550 0.9070 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9340 1.2870 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -1.3120 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 0.6890 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4570 -0.2890 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4750 -0.6780 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7250 -0.0760 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 4 1 0 0 0 0
2 3 1 0 0 0 0
3 6 2 0 0 0 0
4 5 1 0 0 0 0
4 9 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
M END
> <Copy of mol>
O(c1ncccc1)c1ccccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
23 24 0 0 0 0 0 0 0 0999 V2000
0.8090 0.8930 0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4040 1.3870 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 2.4410 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 0.5660 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 0.9940 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9680 -0.4320 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 -0.9530 -0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 -1.9000 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3580 -0.8160 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1860 -1.4610 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9740 0.9240 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9260 1.3870 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9710 1.2950 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1610 2.0400 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0940 -1.3210 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 -2.3640 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 0.6910 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9580 0.9660 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 -0.2860 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4760 -0.6630 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2840 -1.4030 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7250 -0.0540 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4890 -0.3330 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
4 9 2 0 0 0 0
6 7 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 22 2 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
M END
> <Copy of mol>
N(c1ncccc1)c1ccccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
24 25 0 0 0 0 0 0 0 0999 V2000
0.8000 0.9050 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5780 1.5390 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4580 1.4250 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 2.4640 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 0.5840 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4430 0.9840 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 -0.4650 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 -1.0280 -0.2660 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 -1.9870 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 -0.7840 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 -1.4210 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9690 0.9300 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9040 1.4240 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9700 1.1920 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1490 1.8820 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 -1.3140 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1820 -2.3510 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7410 0.5480 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9820 0.7340 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 -0.3570 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5130 -0.6310 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3330 -1.3220 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7390 0.0180 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5020 -0.1790 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
7 8 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 23 2 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
M END
> <Copy of mol>
N(c1ccccc1)c1ccccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
27 28 0 0 0 0 0 0 0 0999 V2000
0.8330 0.8310 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 1.3720 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 1.4440 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5350 2.4600 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 0.7250 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3030 1.1960 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0380 -0.5090 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2780 -1.1200 -0.4720 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 -2.5640 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 -2.7680 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 -2.8480 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3910 -3.0540 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1770 -0.6110 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9420 -1.1530 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8570 0.9810 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7620 1.5110 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8840 0.9610 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0520 1.4760 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 -1.2320 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1850 -2.2430 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 0.2680 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9510 0.2480 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 -0.4090 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4510 -0.3890 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2740 -0.8910 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6380 0.3070 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3780 0.3270 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
5 13 2 0 0 0 0
7 8 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 26 2 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
M END
> <Copy of mol>
N(C)(c1ccccc1)c1ccccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
26 27 0 0 0 0 0 0 0 0999 V2000
0.9190 0.7970 -0.2980 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 1.4100 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 2.4500 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 0.7290 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2670 1.2500 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 -0.5150 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2670 -1.1220 -0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 -2.5510 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3370 -2.7570 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5880 -2.7720 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2070 -3.1000 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 -0.6340 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1110 -1.1720 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8620 1.0090 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7730 1.5400 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 0.9780 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1740 1.4880 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 -1.2660 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0440 -2.2980 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 0.2830 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0550 0.2610 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 -0.3870 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3730 -0.3500 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1380 -0.8390 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5700 0.3470 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2580 0.3800 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
4 12 2 0 0 0 0
6 7 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 25 2 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
M END
> <Copy of mol>
N(C)(c1ncccc1)c1ccccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
21 22 0 0 0 0 0 0 0 0999 V2000
0.8150 0.9310 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4020 1.4120 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 2.4640 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4720 0.5490 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 0.9260 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9780 -0.3980 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2190 -0.9330 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2390 -0.8170 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 -1.5100 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9430 0.9070 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8980 1.3670 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9710 1.2700 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1880 2.0050 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 -1.2770 0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7160 0.6690 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 0.9380 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 -0.2920 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4120 -0.6660 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1910 -1.4040 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6650 -0.0610 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4080 -0.3360 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
6 7 1 0 0 0 0
6 14 2 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 20 2 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
M END
> <Copy of mol>
O(c1ncccn1)c1ccccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
(2)
MOE2018 3D
13 14 0 0 0 0 0 0 0 0999 V2000
0.2330 -0.3150 -1.4330 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9100 0.3110 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 0.6720 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4240 0.3770 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 -0.2740 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0610 -0.6050 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3430 -1.3130 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7060 0.9250 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4060 -0.3180 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3160 -1.0430 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 -0.5300 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 0.7150 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 1.4410 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
M END
> <Copy of mol>
C(c1ncccc1)c1ccccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
(2)
MOE2018 3D
14 15 0 0 0 0 0 0 0 0999 V2000
0.5350 0.2370 -1.3470 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 0.9030 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 0.7910 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 -0.0380 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4990 -0.7240 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 -0.5650 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 -1.2990 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7240 0.9570 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4880 -0.2760 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3760 -1.0570 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 -0.5750 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7690 0.7080 -0.7850 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8620 1.5110 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0020 2.6350 -0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
M END
> <Copy of mol>
O=C1NC(Cc2ncccc2)=CC=C1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
27 28 0 0 0 0 0 0 0 0999 V2000
3.8780 1.9130 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 2.1460 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 2.7320 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 1.6260 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 1.8040 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 0.8780 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3060 0.4840 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0820 0.6500 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 0.0800 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3730 1.1630 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 0.9700 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9250 3.1540 -0.0590 N 0 3 0 0 0 0 0 0 0 0 0 0
8.3120 2.2710 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6800 3.8180 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2140 2.9670 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9010 2.6070 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7720 3.9100 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 1.9320 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4860 0.9760 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5380 1.8610 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1850 2.4530 -0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8420 2.6380 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2550 1.7010 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1340 3.0660 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9810 3.6700 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4970 3.8270 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5320 4.6130 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 2 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
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8 10 1 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
15 16 1 0 0 0 0
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21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
M CHG 1 12 1
M END
> <Copy of mol>
N1(c2ccccc2)CC[N+H2]CC1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
12 13 0 0 0 0 0 0 0 0999 V2000
3.7860 1.7930 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 1.6090 -1.3500 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 1.1550 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 0.8820 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 1.0940 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 1.5490 1.0180 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8380 3.0540 -0.0900 N 0 3 0 0 0 0 0 0 0 0 0 0
7.0090 3.2540 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8720 2.2280 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0900 2.2760 -0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8420 2.1820 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9790 3.2100 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
M CHG 1 7 1
M END
> <Copy of mol>
N1(c2ncccn2)CC[N+H2]CC1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
13 14 0 0 0 0 0 0 0 0999 V2000
3.8360 1.8640 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 1.8470 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 1.2790 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.7320 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 0.7540 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2740 1.3180 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 1.3410 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9690 2.8440 -0.3220 N 0 3 0 0 0 0 0 0 0 0 0 0
7.0490 3.3820 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7800 2.5260 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1180 2.4380 -0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9960 1.9500 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2600 2.8110 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 11 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
M CHG 1 8 1
M END
> <Copy of mol>
Cc1c(N2CC[N+H2]CC2)cccc1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
13 14 0 0 1 0 0 0 0 0999 V2000
3.7880 1.8100 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0560 1.9310 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7650 1.4200 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 0.7920 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9360 0.6760 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2280 1.1830 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9630 2.5160 -0.4170 N 0 3 0 0 0 0 0 0 0 0 0 0
7.0650 3.1930 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7350 2.4430 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0950 2.3220 -0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9540 1.7270 0.8420 C 0 0 3 0 0 0 0 0 0 0 0 0
5.2500 1.7430 2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2930 2.4690 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
M CHG 1 7 1
M END
> <Copy of mol>
CC1N(c2ccccc2)CC[N+H2]C1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
13 14 0 0 0 0 0 0 0 0999 V2000
3.7580 1.6790 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0630 1.8120 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7370 1.3990 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 0.8590 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 0.7300 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1410 1.1390 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9330 2.4650 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0700 3.3410 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 2.6350 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1320 2.1120 -0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8960 1.8690 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3810 1.2470 1.9100 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3100 2.3820 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
M END
> <Copy of mol>
O=C1N(c2ccccc2)CCCC1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
13 14 0 0 0 0 0 0 0 0999 V2000
3.6860 1.6380 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 1.8430 -1.4300 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 1.5060 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 0.9610 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8140 0.7770 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0860 1.1180 0.8240 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8760 2.3940 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9910 3.3140 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6670 2.6090 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0650 2.0300 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8660 1.6750 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4000 0.9440 1.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2690 2.2140 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
M END
> <Copy of mol>
O=C1N(c2ncccn2)CCCC1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
14 15 0 0 0 0 0 0 0 0999 V2000
3.8490 2.0160 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1430 2.0580 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7690 2.6460 -2.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 1.5500 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2630 1.0060 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 0.9710 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 1.4740 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0170 1.4330 2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0220 2.8560 -0.2010 N 0 3 0 0 0 0 0 0 0 0 0 0
7.1520 3.4000 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8690 2.5710 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1580 2.5280 -0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9860 2.0190 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2670 2.8490 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 2 0 0 0 0
1 12 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
M CHG 1 9 1
M END
> <Copy of mol>
Cc1c(N2CC[N+H2]CC2)c(C)ccc1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
High
$$$$
(2)
MOE2018 3D
30 31 0 0 0 0 0 0 0 0999 V2000
0.4320 0.2280 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 0.3180 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6960 0.9510 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 1.5840 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1930 0.8400 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0540 1.3880 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 0.0050 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9430 -0.0820 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 -0.7170 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0430 -1.3510 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0720 -0.6080 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3060 -1.3940 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 -1.2100 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 -2.4390 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9870 0.0830 0.6520 N 0 3 0 0 0 0 0 0 0 0 0 0
6.3830 0.1840 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6720 0.3760 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 0.9530 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0300 2.0040 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3120 0.8430 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7540 0.5110 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1860 0.6190 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 1.1320 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 -0.9160 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 -1.7890 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0380 -1.6780 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3290 -2.8150 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6360 -1.3520 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5210 -1.9890 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1820 -1.4790 1.8750 H 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 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
M CHG 1 15 1
M END
> <Copy of mol>
C(N1CC[N+H2]CC1)c1ccccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
33 34 0 0 1 0 0 0 0 0999 V2000
0.2210 0.1960 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4980 0.4280 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 0.6410 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6480 1.2100 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3860 0.3390 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3190 0.6790 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 -0.4120 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8360 -0.6460 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6820 -0.8560 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3160 -1.4290 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0780 -0.5500 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4080 -1.0400 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6210 -0.5520 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3120 -2.1120 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0890 -0.3160 0.9000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.6210 -0.4360 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7250 -0.1280 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1580 0.8430 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 1.7660 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 0.9760 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1880 0.5640 -0.4390 C 0 0 3 0 0 0 0 0 0 0 0 0
4.7300 0.5180 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 1.7430 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 2.6820 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 1.6900 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 1.6910 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4540 -0.7080 -0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3930 -1.8520 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9850 -1.9690 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8310 -2.7480 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3220 -1.5630 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9950 -2.4120 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 -1.4410 2.0860 H 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 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
M CHG 1 15 1
M END
> <Copy of mol>
C(N1C(C)C[N+H2]CC1)c1ccccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
33 34 0 0 0 0 0 0 0 0999 V2000
0.6280 0.2610 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0990 0.4480 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5180 0.9740 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 1.6940 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 0.7380 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0270 1.2800 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6430 -0.2140 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1390 -0.3880 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 -0.9360 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 -1.9730 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 -2.0410 2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0030 -1.6640 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 -2.9370 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 -0.6920 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4200 -1.4340 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 -1.2310 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 -2.4900 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0690 0.1780 0.5590 N 0 3 0 0 0 0 0 0 0 0 0 0
6.4090 0.3700 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7660 0.4660 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 0.9540 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9920 2.0290 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4050 0.7430 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 0.5260 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1410 0.7390 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 1.0770 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5400 -0.9370 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7710 -1.7160 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1480 -1.5090 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 -2.7700 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8190 -1.2890 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7380 -1.8600 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4220 -1.5160 1.6970 H 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 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
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7 8 1 0 0 0 0
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9 10 1 0 0 0 0
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10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
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18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
M CHG 1 18 1
M END
> <Copy of mol>
C(N1CC[N+H2]CC1)c1c(C)cccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
29 30 0 0 0 0 0 0 0 0999 V2000
0.5290 0.2670 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9370 0.4270 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6240 0.9380 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1070 1.6140 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 0.6940 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 1.1840 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4770 -0.2020 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8540 -0.4010 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 -0.8360 0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1410 -0.6200 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 -1.3730 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 -1.1990 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 -2.4190 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0830 0.1250 0.6240 N 0 3 0 0 0 0 0 0 0 0 0 0
6.4840 0.2900 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7520 0.3920 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 0.9560 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0760 2.0210 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3780 0.7730 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 0.5560 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 0.7350 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 1.1400 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5580 -0.8880 -0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7580 -1.7280 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1930 -1.5520 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4980 -2.7680 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7650 -1.3300 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6660 -1.9410 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3040 -1.5260 1.7430 H 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 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
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9 10 1 0 0 0 0
10 11 1 0 0 0 0
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11 13 1 0 0 0 0
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14 15 1 0 0 0 0
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24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
M CHG 1 14 1
M END
> <Copy of mol>
C(N1CC[N+H2]CC1)c1ncccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
29 30 0 0 0 0 0 0 0 0999 V2000
0.4810 0.2190 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 0.3830 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6470 0.8660 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 1.5160 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 0.6580 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 1.1500 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3190 -0.1980 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6220 -0.3590 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 -0.8450 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 -1.4960 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2180 -0.6390 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4490 -1.3500 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 -1.0790 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 -2.4120 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0420 0.1000 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5310 0.2370 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7270 0.4010 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7550 0.9310 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 1.9940 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 0.7200 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9010 0.5660 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 0.8040 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 1.1360 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 -0.8890 -0.4300 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4950 -1.8050 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 -2.9980 -0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6480 -1.3670 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5090 -2.0040 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3330 -1.5220 1.9340 H 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 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 0 0 0 0
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11 12 1 0 0 0 0
12 13 1 0 0 0 0
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12 24 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
M END
> <Copy of mol>
O=C1N(Cc2ccccc2)CCCC1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
30 31 0 0 0 0 0 0 0 0999 V2000
0.7470 0.8160 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 1.4660 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4700 1.1990 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9140 2.1300 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 0.3740 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 0.5840 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 -0.8340 1.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8690 -1.4860 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7180 -1.2420 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 -2.3190 0.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3280 -0.3820 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6110 -0.8420 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5540 -0.5640 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7280 -1.9120 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2800 0.1360 0.7860 N 0 3 0 0 0 0 0 0 0 0 0 0
6.5550 -0.8360 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0150 0.6850 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 0.6020 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9870 0.5120 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7350 1.6430 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9700 -0.2800 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2860 -1.3170 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8020 0.0890 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7310 -0.1080 -0.4630 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 -0.5880 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2290 -1.6290 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 -0.4270 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0270 0.2870 1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1790 -0.0390 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 1.3270 1.5860 H 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 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 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
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
M CHG 1 15 1
M END
> <Copy of mol>
O=C1C(CN2CC[N+H2]CC2)=CC=CN1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
28 29 0 0 0 0 0 0 0 0999 V2000
0.6780 0.8110 -0.7500 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 1.1710 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8960 2.0960 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0210 0.3440 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9230 0.6180 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 -0.8500 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7970 -1.5150 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 -1.1760 0.4860 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2530 -0.3490 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5540 -0.7500 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 -0.3900 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 -1.8270 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2780 0.1330 0.7970 N 0 3 0 0 0 0 0 0 0 0 0 0
6.5540 -0.8380 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0090 0.6890 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0780 0.5820 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9990 0.4800 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7510 1.6250 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9750 -0.2980 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 -1.3380 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8080 0.0660 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7480 -0.0990 -0.4540 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9190 -0.5830 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2150 -1.6240 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0120 -0.4130 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0200 0.2920 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1640 -0.0250 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6840 1.3330 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
M CHG 1 13 1
M END
> <Copy of mol>
C(N1CC[N+H2]CC1)c1ncccn1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
33 34 0 0 1 0 0 0 0 0999 V2000
0.9530 0.9060 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5680 1.6470 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2240 1.2820 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 2.3040 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0390 0.3170 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9360 0.6030 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6770 -1.0240 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 -1.7610 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -1.4010 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 -2.4270 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 -0.4390 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 -0.8740 -1.1020 C 0 0 3 0 0 0 0 0 0 0 0 0
2.4480 -0.5300 -2.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4750 -0.9020 -2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 -1.0250 -3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 0.5520 -2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7640 -1.9400 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2160 0.3630 0.8650 N 0 3 0 0 0 0 0 0 0 0 0 0
6.4420 -0.5880 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9370 0.9790 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1540 0.4800 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1140 0.2210 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8820 1.4970 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0680 -0.4920 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3190 -1.5090 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0360 -0.3580 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7670 -0.0870 -0.5380 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8290 -0.2370 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 -1.2530 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8960 0.0700 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9070 0.7400 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9480 0.6730 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 1.7560 1.1910 H 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 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
M CHG 1 18 1
M END
> <Copy of mol>
C(C)(N1CC[N+H2]CC1)c1ccccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
28 29 0 0 0 0 0 0 0 0999 V2000
0.7210 0.5650 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 0.9740 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 1.2540 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 2.1760 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2860 0.7350 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1670 1.2590 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9780 -0.4730 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6250 -0.8710 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 -1.1620 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 -2.0800 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0460 -0.6500 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 -1.3480 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 -1.5290 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5830 -2.6850 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 -2.5040 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 -3.1030 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7580 -3.3620 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 1.1780 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5760 1.7960 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7430 1.0150 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8180 1.5080 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6440 0.2050 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 0.0890 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 -0.4480 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5370 -0.2800 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4700 -0.7710 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6360 0.5300 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3950 0.6520 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 27 2 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
M END
> <Copy of mol>
C(C)(c1ccccc1)c1ccccc1
> <Compound class>
C/O/N-linked aryl
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
23 24 0 0 0 0 0 0 0 0999 V2000
1.1210 -1.1560 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0150 -1.7610 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 0.2010 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0980 0.7920 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 0.6480 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2970 1.5940 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 -0.1340 -0.7230 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5840 0.2290 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 -1.3700 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8410 -1.8650 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 -1.8620 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6600 -2.7880 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6920 -0.4990 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6290 -0.3380 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 -1.2660 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4970 -1.6900 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3870 -1.4780 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3420 -2.0640 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 -0.9230 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3090 -0.1550 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 0.2700 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 0.0560 -2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5920 0.6410 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 22 2 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
M END
> <Copy of mol>
c1(C2C=CNC=C2)ccccc1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
23 24 0 0 0 0 0 0 0 0999 V2000
1.1260 -1.1310 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 -1.7340 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7240 0.1980 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 0.8490 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 0.5380 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 1.4560 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 -0.3250 -0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8220 -0.0270 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3440 -1.4840 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0230 -2.0040 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0720 -1.8710 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 -2.7360 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <Copy of mol>
Clc1c(C2C=CNC=C2)cccc1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
25 26 0 0 0 0 0 0 0 0999 V2000
1.1040 -1.1710 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 1 23 1
M CHG 1 25 -1
M END
> <Copy of mol>
O=[N+]([O-])c1c(C2C=CNC=C2)cccc1
> <Compound class>
ali-aro
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
26 27 0 0 1 0 0 0 0 0999 V2000
1.0800 -1.1770 0.3030 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9380 -1.7680 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 0.1830 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 1.0580 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4450 1.9260 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <Copy of mol>
CC=1C(c2ccccc2)C=CNC=1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
24 26 0 0 0 0 0 0 0 0999 V2000
1.0840 -1.2050 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 -1.7870 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0870 0.7400 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 0.6150 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5960 -0.1600 -0.6970 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.1620 -1.4380 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 -1.9520 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 -1.9430 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6730 -2.9050 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6840 -0.5340 -1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <Copy of mol>
c1(C2C=CNC=C2)c2nonc2ccc1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
27 29 0 0 0 0 0 0 0 0999 V2000
1.1130 -1.1290 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 -1.7080 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 0.2420 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0390 0.8540 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 0.6740 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2760 1.6290 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7060 -0.1350 -0.6140 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6280 0.2190 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 -1.3790 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 -1.8890 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6960 -2.7880 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <Copy of mol>
c1(C2C=CNC=C2)c2[nH]ccc2ccc1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
30 32 0 0 0 0 0 0 0 0999 V2000
1.1660 -1.0420 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1150 -1.5260 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7390 0.3510 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 1.0110 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9310 0.7450 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3390 1.7140 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7210 -0.1300 -0.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6290 0.1950 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2440 -1.4050 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8760 -1.9690 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 -1.8470 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 -2.8020 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 -0.5290 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6230 0.2730 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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M END
> <Copy of mol>
Cn1c2c(C3C=CNC=C3)cccc2cc1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
24 25 0 0 0 0 0 0 0 0999 V2000
1.0940 -1.1460 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 -1.7610 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6620 0.2150 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 0.8390 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 0.6290 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2390 1.5900 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9200 -0.1990 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6800 -0.5420 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3250 0.4080 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 -1.4060 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -1.9290 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5100 0.2920 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <Copy of mol>
c1(C2C=CCC=C2)ccccc1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
Low
$$$$
MOE2018 3D
22 23 0 0 0 0 0 0 0 0999 V2000
2.1060 -0.6420 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 0.1000 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8360 0.7060 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <Copy of mol>
c1(C2C=CCC=C2)ncccn1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
Low
$$$$
MOE2018 3D
27 28 0 0 0 0 0 0 0 0999 V2000
2.2410 -1.0910 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <Copy of mol>
Cc1c(C2C=CCC=C2)cccc1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
Low
$$$$
MOE2018 3D
24 25 0 0 0 0 0 0 0 0999 V2000
2.3900 -0.8900 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6270 -1.4790 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3100 -3.5020 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6050 0.6340 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8240 -0.3770 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 -0.7880 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7570 -0.8940 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1560 -1.6810 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5130 -0.3770 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2380 1.2470 -2.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.9130 1.9110 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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1 12 1 0 0 0 0
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M END
> <Copy of mol>
O=C1C(C2C=CCC=C2)=CC=CN1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
Low
$$$$
MOE2018 3D
12 13 0 0 0 0 0 0 0 0999 V2000
2.9250 -0.3790 2.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6810 -0.8450 1.8330 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8610 -1.1840 2.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2590 -1.0660 4.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 -0.5890 4.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 -0.2570 3.3940 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5170 0.6870 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7380 1.1380 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9180 0.7980 1.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 0.0010 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 -0.4510 -0.2690 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4230 -0.1230 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
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7 8 1 0 0 0 0
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8 9 2 0 0 0 0
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10 11 2 0 0 0 0
11 12 1 0 0 0 0
M END
> <Copy of mol>
c1(-c2ncccn2)ncccn1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
24 25 0 0 0 0 0 0 0 0999 V2000
2.2460 -0.9100 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 -0.3340 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0370 -0.8560 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 0.0760 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1980 -1.8840 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6370 -1.7830 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 -3.2530 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 -4.0030 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 -3.3640 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7040 -3.3730 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9650 -4.3550 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5440 -2.3460 -1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4840 -2.4960 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6910 0.7270 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5340 1.1370 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -0.3710 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9270 -0.8900 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3550 -0.8100 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 -0.3490 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1320 0.7540 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 1.1960 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3190 -1.9630 1.1010 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 1.2870 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7470 2.1230 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 12 1 0 0 0 0
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16 17 2 0 0 0 0
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19 20 2 0 0 0 0
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20 23 1 0 0 0 0
23 24 1 0 0 0 0
M END
> <Copy of mol>
Fc1c(C2C=CCC=C2)cccc1
> <Compound class>
ali-aro
> <Rotatable bonds>
1
> <Priority>
Low
$$$$
MOE2018 3D
13 14 0 0 0 0 0 0 0 0999 V2000
2.4060 -1.4400 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4340 -1.1760 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3050 -2.0220 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1680 -3.1200 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 -3.4060 0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 -2.6180 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0530 -3.0050 1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7390 1.2170 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4500 0.3440 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3700 -0.5250 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 -0.5410 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 0.3490 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9420 1.2180 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
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8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
M END
> <Copy of mol>
O=C1C(c2ccccc2)=CC=CN1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
13 14 0 0 0 0 0 0 0 0999 V2000
2.4090 -1.3700 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 -0.8490 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0010 -1.6330 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1500 -2.9520 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4240 -3.4820 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 -2.7040 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9120 -3.3280 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7360 1.1690 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6500 -0.0780 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5680 -0.9100 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5560 -0.5090 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 0.7500 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7360 1.5810 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 11 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
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8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
M END
> <Copy of mol>
Cc1c(-c2ccccc2)cccc1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
12 13 0 0 0 0 0 0 0 0999 V2000
2.4300 -1.3290 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 -2.7220 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3260 -3.4640 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1820 -2.7760 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 -1.3880 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3120 -0.6890 -1.1050 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8740 0.9130 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7300 1.6010 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 0.8580 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6260 -0.5350 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 -1.1740 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8420 -0.4740 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
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7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
M END
> <Copy of mol>
c1(-c2ncccc2)ncccc1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
12 13 0 0 0 0 0 0 0 0999 V2000
2.3860 -1.3480 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4780 -1.6530 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3750 -2.4600 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1670 -2.9720 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 -2.6740 -2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1690 -1.8680 -1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7520 1.1500 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 0.7960 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7960 -0.0200 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5450 -0.4920 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4150 -0.1320 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5110 0.6840 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
M END
> <Copy of mol>
c1(-c2ccccc2)ccccc1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
14 15 0 0 0 0 0 0 0 0999 V2000
2.4930 -1.3750 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 -1.0800 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0570 0.0320 0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 0.0690 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 -1.9150 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2760 -3.0690 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5080 -3.3870 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 -2.5500 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9130 1.0270 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9530 -0.3620 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 -1.1050 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 -0.5200 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 0.8760 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7040 1.6580 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 2 0 0 0 0
1 12 1 0 0 0 0
2 3 1 0 0 0 0
2 5 2 0 0 0 0
3 4 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
M END
> <Copy of mol>
Oc1c(-c2ncccc2)cccc1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
22 23 0 0 0 0 0 0 0 0999 V2000
2.4900 -1.3860 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 -1.1590 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 -0.3360 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 -2.0230 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 -1.8620 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3250 -3.0960 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 -3.7510 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 -3.3090 -1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 -4.1240 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 -2.4520 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4080 -2.6000 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8750 1.0940 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7440 1.6930 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8800 -0.2460 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7580 -0.6250 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7690 -1.0270 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6960 -2.0310 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 -0.5260 -0.3420 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5680 0.7920 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 1.5910 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7120 2.5820 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5240 1.2030 -1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 2 0 0 0 0
1 18 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
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8 10 1 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 20 2 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
M END
> <Copy of mol>
O=C1N(c2ccccc2)C=CC=C1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
21 22 0 0 0 0 0 0 0 0999 V2000
2.5010 -1.3690 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 -1.0980 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2810 -0.2370 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 -1.9700 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6310 -1.7740 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 -3.0980 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4810 -3.7580 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 -3.3610 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5720 -4.2210 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5990 -2.4970 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4920 -2.6890 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8590 1.0710 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 1.6340 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8830 -0.3220 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7870 -0.7740 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8230 -1.0550 0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6250 -0.4900 -0.3690 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5090 0.8850 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7020 1.6610 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6490 2.6930 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 1.3500 -1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
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17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 20 1 0 0 0 0
M END
> <Copy of mol>
O=C1N(c2ccccc2)N=CC=C1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
20 21 0 0 0 0 0 0 0 0999 V2000
2.5260 -1.3810 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 -0.9140 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1280 0.0700 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1260 -1.7270 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8310 -1.3580 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2570 -3.0220 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 -3.6400 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 -3.5040 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 -4.4910 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -2.6940 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5840 -3.0770 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8890 1.0480 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7420 1.6640 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0090 -0.2550 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9550 -0.6650 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9330 -1.0110 -0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7150 -0.5210 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.7450 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6290 1.5280 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4890 2.5210 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 2 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
4 5 1 0 0 0 0
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6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
M END
> <Copy of mol>
c1(-c2ccccc2)ncccn1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
26 27 0 0 0 0 0 0 0 0999 V2000
1.2150 -0.8900 -0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0960 0.0480 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 -1.2140 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6500 1.4600 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4320 2.1260 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 1.3600 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 1.9490 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 0.4850 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6490 0.4060 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 -0.2990 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7330 -0.1960 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8200 -0.7930 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7570 0.6790 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6210 0.7510 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6970 -2.2170 -1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 -3.0430 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 -3.5740 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 -3.7390 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 -4.7990 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0460 -3.0480 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 -3.5800 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0390 -1.6510 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 -0.9480 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1550 0.1100 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3440 -1.6490 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -1.1230 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 22 1 0 0 0 0
3 10 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 25 2 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
M END
> <Copy of mol>
O=C(Nc1ccccc1)c1ccccc1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
High
$$$$
MOE2018 3D
29 30 0 0 0 0 0 0 0 0999 V2000
1.1300 -0.7290 -0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 0.6760 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 1.3040 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 0.8100 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1800 0.8720 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4340 -1.2000 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7590 1.2920 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5860 1.9150 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9020 0.8690 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0780 1.1680 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 0.0500 1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 -0.2820 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 -0.3490 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 0.0710 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2920 -0.2440 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5380 0.8890 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1980 1.2040 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 -2.3160 -0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2120 -3.2230 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 -3.8490 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 -3.5640 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 -4.4510 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 -2.7460 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -3.0040 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -1.5820 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 -1.2390 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8820 -0.3640 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0940 -2.0630 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8510 -1.8120 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 25 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
6 13 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 2 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 28 2 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
M END
> <Copy of mol>
O=C(N(C)c1ccccc1)c1ccccc1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
High
$$$$
MOE2018 3D
29 30 0 0 0 0 0 0 0 0999 V2000
1.2230 -0.9410 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1280 -0.1880 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 -1.0380 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7240 1.3000 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5420 1.8840 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7000 0.9580 1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7420 1.2790 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6270 0.1910 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.0760 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 -0.2390 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6060 0.1070 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 -0.2210 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6770 0.8720 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4610 1.1280 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5130 -1.7660 -1.5810 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 -3.0270 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 -3.5420 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 -3.7350 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 -4.7870 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 -3.0760 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1880 -3.8810 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8300 -4.8380 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6710 -3.3270 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 -4.0390 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 -1.6840 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0350 -0.9690 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9730 0.0800 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2090 -1.6450 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0490 -1.1100 -1.4160 H 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 25 1 0 0 0 0
3 10 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 28 2 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
M END
> <Copy of mol>
O=C(Nc1c(C)cccc1)c1ccccc1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
High
$$$$
MOE2018 3D
25 26 0 0 0 0 0 0 0 0999 V2000
1.5950 -0.9330 -0.6450 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6040 -0.0230 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6910 -1.2410 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 1.8010 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3480 2.5520 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9680 0.4580 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9680 0.1840 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0080 -0.5270 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2810 -1.5500 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -0.1840 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3390 1.1780 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3400 1.4710 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3010 2.1600 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0340 3.1850 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8140 -2.3760 0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7840 -2.9060 -1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6750 -3.3500 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0350 -3.5400 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 -4.4720 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1220 -2.9190 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 -3.3680 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4830 -1.6910 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2440 -1.0860 -1.9100 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 -1.6810 -2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 -1.1910 -3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 22 1 0 0 0 0
3 10 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 24 2 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
M END
> <Copy of mol>
O=C(Nc1ncccc1)c1ccccc1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
High
$$$$
MOE2018 3D
28 29 0 0 0 0 0 0 0 0999 V2000
1.6210 -0.8360 -1.2640 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6710 0.3810 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5970 0.9140 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 -1.2400 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8170 0.9910 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3590 1.6500 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0090 2.3670 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 0.0560 -3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8860 0.5210 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9360 0.3760 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0350 -0.4200 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4370 -1.2840 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6460 -0.2410 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1290 0.8960 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0790 1.0380 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9810 1.8360 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 2.6940 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0020 -2.4410 -0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 -3.1100 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 -3.6650 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0250 -3.3020 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2880 -4.0010 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1360 -2.5540 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7730 -2.6690 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4570 -1.6470 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3430 -1.4660 -2.3820 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 -2.1830 -2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0740 -2.0300 -3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 25 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
4 13 1 0 0 0 0
4 18 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 16 2 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 27 2 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
M END
> <Copy of mol>
O=C(N(C)c1ncccc1)c1ccccc1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
High
$$$$
MOE2018 3D
25 26 0 0 0 0 0 0 0 0999 V2000
1.5000 -0.9240 -0.6070 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 0.0950 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7280 -1.3180 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4680 1.7540 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1280 2.5520 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8510 0.4420 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8060 0.2160 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -0.5650 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2080 -1.5800 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 -0.2500 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3500 1.0490 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2090 2.0220 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9100 3.0240 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9720 -2.5160 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8080 -3.1800 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6480 -3.7390 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9820 -3.6860 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 -4.6280 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1220 -2.9590 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 -3.3420 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4010 -1.7210 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4270 -1.2070 -2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 -0.2670 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5310 -1.9410 -2.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -1.5590 -3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 21 1 0 0 0 0
3 10 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 24 2 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
M END
> <Copy of mol>
O=C(Nc1ccccc1)c1ncccc1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
High
$$$$
MOE2018 3D
24 25 0 0 0 0 0 0 0 0999 V2000
1.4660 -1.0480 -0.4210 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 -0.6230 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7310 -0.8460 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3840 1.4660 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0210 2.0520 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8380 0.9730 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8250 1.1720 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9650 0.2130 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2770 -0.1800 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 -0.0400 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 0.4590 1.0750 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0840 1.1880 1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7300 1.5620 2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 -1.3350 -2.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9220 -3.0150 -1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 -3.5020 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 -2.3680 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5580 -2.3630 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6350 -1.7430 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3740 -1.7400 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2950 -2.3650 -2.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -2.3440 -2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8770 -3.0160 -2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9730 -3.5000 -3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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1 20 1 0 0 0 0
3 10 1 0 0 0 0
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6 7 1 0 0 0 0
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10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 23 2 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
M END
> <Copy of mol>
O=C(Nc1ncccc1)c1ncccc1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
High
$$$$
MOE2018 3D
24 25 0 0 0 0 0 0 0 0999 V2000
1.4370 -0.9720 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 -0.4290 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7510 -0.9410 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3980 1.5280 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0640 2.1540 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8290 0.8360 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8310 0.9150 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9890 0.0600 -0.4670 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7060 -0.0660 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2610 0.6050 1.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0830 1.3890 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7160 1.9050 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0490 -1.6440 -1.7640 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9090 -3.0690 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7620 -3.5960 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7710 -2.7720 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5210 -3.0760 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 -2.0820 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5450 -1.8590 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3320 -1.6910 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 -1.9800 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9350 -1.6720 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9260 -2.6730 -2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0320 -2.8990 -3.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 20 1 0 0 0 0
3 9 1 0 0 0 0
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4 5 1 0 0 0 0
4 6 1 0 0 0 0
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6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 23 2 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
M END
> <Copy of mol>
O=C(Nc1ccccc1)c1ncccn1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
High
$$$$
MOE2018 3D
27 28 0 0 0 0 0 0 0 0999 V2000
1.3500 -0.9730 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 -0.2490 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 -1.0610 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5040 1.6790 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2100 2.3570 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8600 0.8690 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8380 0.9280 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9370 -0.0210 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2170 -0.6370 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 -0.1140 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 0.7090 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3320 0.6610 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2230 1.5980 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9560 2.2150 2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0210 -1.9380 -1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9120 -3.0390 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7500 -3.5320 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8110 -2.8990 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5640 -3.2850 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 -2.2600 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 -2.1850 1.3990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3710 -2.1190 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 -1.7270 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 -1.8830 -2.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 -1.4980 -2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 -2.5400 -2.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9840 -2.6600 -3.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 23 1 0 0 0 0
3 10 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 26 2 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
M END
> <Copy of mol>
O=C(Nc1c(O)cccc1)c1ccccc1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
Low
$$$$
MOE2018 3D
18 18 0 0 0 0 0 0 0 0999 V2000
1.6400 -1.0400 -0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7810 -0.1680 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5780 -1.3800 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5370 1.4260 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3560 2.0360 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8560 0.1260 1.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9450 -0.8140 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5710 -0.3930 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2430 0.9210 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 1.2560 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2540 1.8480 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 2.8610 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 -2.4900 0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6490 -2.0020 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -1.4580 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2210 -2.5450 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1530 -2.6990 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 -1.9250 0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 14 1 0 0 0 0
3 8 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 18 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
M END
> <Copy of mol>
O=C(NC)C=1C(=O)OC=CC=1
> <Compound class>
benzamide
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.6780 -1.0590 -0.7910 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 -0.1850 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 0.0100 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8010 -0.7130 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4490 0.7450 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3780 -1.0900 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6600 1.4780 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5410 2.0650 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7230 0.5200 0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6940 -0.3370 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4840 -0.1920 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4180 0.7610 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 0.8650 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5340 1.6180 1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4710 2.3570 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 -1.8690 1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -2.1160 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1220 -1.8420 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 -2.2000 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2340 -3.0370 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8950 -1.1520 -0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
6 11 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 21 2 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
M END
> <Copy of mol>
O=C(N(C)C)C=1C(=O)OC=CC=1
> <Compound class>
benzamide
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
16 16 0 0 0 0 0 0 0 0999 V2000
4.3800 -0.0090 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6090 -0.3420 0.9600 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -0.6810 -1.2580 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2370 -0.2640 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0090 -1.8550 -1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 -2.3450 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -2.5050 -2.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 -1.5800 -3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8880 -3.2670 -3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 0.6500 1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 0.6770 2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 1.5740 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0350 2.4610 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0450 1.1480 0.2050 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 1.6060 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 -2.4680 -0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
M END
> <Copy of mol>
O=C(Nc1[nH]ccn1)C
> <Compound class>
benzamide
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
19 19 0 0 0 0 0 0 0 0999 V2000
4.3860 -0.0170 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6150 -0.3510 0.9460 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 -0.7070 -1.2660 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2380 -0.2990 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 -1.8760 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4090 -2.3790 -3.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4740 -2.5550 -2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1540 -1.6140 -3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8610 -3.2930 -3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7910 0.6420 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 0.6680 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 1.5680 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 2.4560 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0550 1.1510 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 1.8370 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3420 2.7200 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4690 2.0970 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8150 1.1530 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1890 -2.4740 -0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
M END
> <Copy of mol>
O=C(Nc1n(C)ccn1)C
> <Compound class>
benzamide
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
19 19 0 0 0 0 0 0 0 0999 V2000
4.8690 0.2340 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7830 0.5030 0.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0590 -0.5570 -1.2350 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4380 -1.0450 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1340 -0.3290 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6220 -1.1260 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5310 -1.9990 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0180 -0.9270 -2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2830 -1.8550 -3.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7670 -2.7380 -2.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9080 -1.3200 -3.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -2.0940 -3.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1390 1.2800 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6050 1.6730 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 1.4730 1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0690 2.0130 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 0.8030 0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8330 0.6920 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8910 -0.5030 -1.9100 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
8 9 1 0 0 0 0
8 19 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
M END
> <Copy of mol>
O=C(N(C)c1[nH]ccn1)C
> <Compound class>
benzamide
> <Rotatable bonds>
2
> <Priority>
High
$$$$
MOE2018 3D
20 20 0 0 0 0 0 0 0 0999 V2000
4.8380 0.1120 -1.4720 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7190 0.2500 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -0.5490 -2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 -0.7550 -1.7610 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 -0.4810 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7020 -1.6050 -2.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7090 -1.3210 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 -2.6450 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7780 -1.4570 -3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 -0.9250 -3.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6670 1.6140 2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 1.9860 3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7810 1.9010 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5740 2.4930 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8220 1.3900 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6510 1.5840 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7540 0.6160 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 0.3460 0.5920 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6400 0.8340 1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7880 0.6110 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 17 1 0 0 0 0
3 4 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
M END
> <Copy of mol>
O=C(NC)Nc1ncccc1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
High
$$$$
MOE2018 3D
23 23 0 0 0 0 0 0 0 0999 V2000
4.9860 -0.0470 -1.3330 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8780 -0.0040 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 -0.9380 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7570 -0.8460 -1.7100 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0800 0.3640 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7180 1.2200 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8970 0.2190 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 0.4760 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -1.9500 -2.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0040 -1.9520 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4450 -2.8760 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6770 -1.7790 -3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6120 -1.7780 -2.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9640 1.4010 2.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 1.7400 3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6400 2.1280 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 3.0300 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6390 1.6370 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1400 2.1530 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9610 0.4470 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 -0.2460 0.9070 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3150 0.2180 2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 -0.3450 2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 20 1 0 0 0 0
3 4 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 22 2 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
M END
> <Copy of mol>
O=C(N(C)C)Nc1ncccc1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
High
$$$$
MOE2018 3D
19 19 0 0 0 0 0 0 0 0999 V2000
4.8370 0.2230 -1.4640 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7230 0.4630 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9870 -0.4620 -2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7560 -0.7840 -1.8080 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 -0.5570 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8230 -1.6310 -2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 -1.4350 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 -2.6750 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8960 -1.3910 -3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3620 -0.7610 -3.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6760 1.5500 2.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6600 1.9110 3.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 1.7960 1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5990 2.3490 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7740 1.3400 0.2560 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7200 0.6480 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6390 0.3740 0.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6100 0.8210 1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 0.6130 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 16 1 0 0 0 0
3 4 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
M END
> <Copy of mol>
O=C(NC)Nc1ncccn1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
High
$$$$
MOE2018 3D
18 18 0 0 0 0 0 0 0 0999 V2000
4.8600 0.2720 -1.4060 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7510 0.4880 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0180 -0.3930 -2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 -0.6970 -1.7890 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6280 -0.4770 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 -1.5850 -2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8490 -1.3740 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 -2.6160 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 -1.3970 -3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4070 -0.6830 -3.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9240 0.9670 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2870 0.9490 2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 0.3910 0.6940 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 0.6400 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5990 1.3440 0.5920 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4980 1.6530 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1420 1.5560 1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6870 2.0860 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 14 1 0 0 0 0
3 4 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
M END
> <Copy of mol>
O=C(NC)Nc1[nH]ccn1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
High
$$$$
MOE2018 3D
21 21 0 0 0 0 0 0 0 0999 V2000
4.9870 0.4310 -1.3060 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8250 0.7990 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3680 -0.4910 -2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0450 -0.8510 -1.9210 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 -0.0080 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1600 0.0240 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4570 0.9870 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -0.4690 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5230 -2.0190 -2.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6770 -2.4070 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 -2.7610 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 -1.6880 -3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0320 -0.9470 -3.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4210 0.4800 2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0230 0.1290 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -0.1280 0.9380 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8540 0.6050 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4810 1.6480 0.6760 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0510 2.3580 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2050 1.5740 1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5670 2.2680 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 17 1 0 0 0 0
3 4 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
M END
> <Copy of mol>
O=C(N(C)C)Nc1[nH]ccn1
> <Compound class>
benzamide
> <Rotatable bonds>
3
> <Priority>
High
$$$$
MOE2018 3D
16 17 0 0 0 0 0 0 0 0999 V2000
5.4570 1.5210 1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1470 2.2670 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8280 0.1800 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8020 -0.0970 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9220 -0.7990 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 -1.8200 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 -0.4640 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2720 0.8980 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 1.1750 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1770 1.8770 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8890 2.8970 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9280 -2.4230 -0.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 -1.2440 -0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 -1.4960 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 -2.7840 0.1720 N 0 5 0 0 0 0 0 0 0 0 0 0
1.8390 -3.3600 -0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
M CHG 1 15 -1
M END
> <Copy of mol>
c1(-c2ccccc2)nnn[n-]1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
19 20 0 0 0 0 0 0 0 0999 V2000
5.4710 1.4600 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1750 2.1860 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8460 0.1270 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8360 -0.1670 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9210 -0.8210 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 -1.8390 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5990 -0.4690 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 0.8920 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8140 1.3580 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1150 0.6770 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 1.3310 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6680 2.3690 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1670 1.8360 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8890 2.8540 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1920 -2.5630 -0.9440 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 -1.3880 -0.8570 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6790 -1.5220 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6800 -2.7380 0.6020 N 0 5 0 0 0 0 0 0 0 0 0 0
1.7410 -3.3840 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
M CHG 1 18 -1
M END
> <Copy of mol>
Cc1c(-c2nnn[n-]2)cccc1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
15 16 0 0 0 0 0 0 0 0999 V2000
5.4890 1.5020 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1490 2.2560 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8320 0.1630 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7570 -0.1300 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9320 -0.7860 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1680 -1.8160 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 -0.4090 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4140 0.9280 0.4580 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2670 1.8460 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 2.8640 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0900 -2.4190 -0.7450 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5760 -1.2250 -0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7580 -1.4450 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 -2.7410 0.1500 N 0 5 0 0 0 0 0 0 0 0 0 0
1.9670 -3.3410 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
M CHG 1 14 -1
M END
> <Copy of mol>
c1(-c2ncccc2)nnn[n-]1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
17 18 0 0 0 0 0 0 0 0999 V2000
5.4640 1.3800 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1240 2.1250 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9520 0.2930 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9890 0.1870 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0440 -0.6530 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3830 -1.4960 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6720 -0.5040 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2380 0.5740 1.2970 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 1.4880 1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7110 2.3150 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -3.1670 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5990 -4.0760 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 -2.5950 -0.5610 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7130 -1.5070 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 -1.3680 0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 -2.4130 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2490 -2.5490 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
M END
> <Copy of mol>
c1(-c2ncccc2)occn1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
16 17 0 0 0 0 0 0 0 0999 V2000
5.4520 1.3700 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 2.0980 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8960 0.2740 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9260 0.1390 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0320 -0.6260 0.3500 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7090 -0.4880 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2570 0.5800 1.3060 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0980 1.4950 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7160 2.3210 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7670 -3.1580 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6010 -4.0670 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9850 -2.6000 -0.5650 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7510 -1.5020 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 -1.3540 0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8230 -2.3940 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2280 -2.5210 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 8 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
M END
> <Copy of mol>
c1(-c2ncccn2)occn1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
19 20 0 0 0 0 0 0 0 0999 V2000
5.5080 1.3920 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2120 2.1080 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9380 0.2880 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9690 0.1600 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0170 -0.6510 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3500 -1.4910 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6480 -0.5050 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2320 0.6160 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2080 0.7610 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1550 1.5540 1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8280 2.3960 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7690 -3.2000 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 -4.1100 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 -2.6040 -0.5640 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 -1.5090 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3620 -1.4140 0.3250 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 -0.6480 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 -2.4730 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2800 -2.6330 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
M END
> <Copy of mol>
c1(-c2ccccc2)[nH]ccn1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
22 23 0 0 0 0 0 0 0 0999 V2000
5.5420 1.4590 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2480 2.2100 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 0.6710 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5840 0.8200 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8070 -0.3140 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9550 -0.9210 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6720 -0.5220 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5040 0.2660 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 0.1000 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4290 1.2520 2.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2910 1.8440 3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7390 -3.3590 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 -4.3820 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9400 -2.8120 0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -1.5440 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 -1.2780 0.2190 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6900 0.0050 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 0.7720 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4640 0.1260 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2090 -0.0310 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 -2.4260 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2800 -2.5040 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 21 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <Copy of mol>
Cn1c(-c2ccccc2)ncc1
> <Compound class>
biaryl
> <Rotatable bonds>
1
> <Priority>
High
$$$$
MOE2018 3D
21 22 0 0 0 0 0 0 0 0999 V2000
5.7210 1.4770 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4260 2.2100 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0960 0.4430 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0900 0.3660 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1340 -0.4880 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 -1.2910 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 -0.3840 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 0.6430 1.4810 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4090 1.5450 1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1100 2.3310 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8540 -3.0800 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7130 -3.9650 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0360 -2.4340 -0.5220 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8200 -1.3870 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4950 -1.3770 0.6490 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 -0.4280 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8750 0.5440 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 -2.4430 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2710 -0.4500 2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1260 -2.6720 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2440 -0.7420 1.5700 H 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 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
18 20 1 0 0 0 0
M END
> <Copy of mol>
Cn1c(-c2ncccc2)ncc1
> <Compound class>