Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files Community
1
index
int64
0
3.9M
SMILES
stringlengths
1
144
sdf
stringlengths
141
4.31k
cid
int64
0
75.3M
dipole x
float64
-26.56
36.9
dipole y
float64
-30.02
34.3
dipole z
float64
-38.84
24.5
homo
float64
-137.32
16.7
lumo
float64
-57.29
38.7
Y
float64
0.31
116
scf energy
float64
-369,036.7
-31.99
3,537
Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 7.2701 4.5946 -2.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 3.6299 -2.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 2.3904 -2.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 2.1008 -3.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0169 3.0734 -2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6249 4.3149 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4954 0.7572 -3.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6056 -0.2375 -2.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4970 -0.9928 -2.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4571 -0.9235 -3.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7308 -1.8472 -1.3667 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.7743 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1271 -4.2342 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -4.7276 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0086 -6.0746 -2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7925 -6.9662 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2572 -6.4688 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9259 -5.1219 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1286 -8.4331 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2602 -9.0818 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2695 -8.9675 -2.5526 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5270 -10.3042 -2.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5277 -11.3844 -2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7208 -12.6800 -2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9082 -12.9117 -3.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9381 -11.8326 -4.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7623 -10.5282 -4.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7560 -9.3953 -5.1632 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 7 8 1 0 8 9 1 0 9 11 1 0 10 9 2 0 11 12 1 0 13 12 1 0 13 18 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 16 1 0 19 20 2 0 21 19 1 0 22 21 1 0 22 23 2 0 24 23 1 0 25 24 2 0 26 27 2 0 26 25 1 0 27 22 1 0 28 27 1 0 M END
5,044
2.005152
1.87332
-2.332192
-5.624593
-1.161926
4.462667
-33,768.268816
3,538
O=C(NCc1ccc(C(=O)Nc2ccccc2O)cc1)OCc1ccccc1
RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 8.1548 4.2467 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0282 3.5169 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4972 2.2053 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0978 1.6075 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2187 2.3460 2.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7514 3.6591 2.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5996 0.1859 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5430 -0.7769 1.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8929 -1.2582 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1564 -0.9713 -0.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8934 -2.0998 0.8734 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1432 -2.8994 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 -4.2936 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9373 -4.4696 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4602 -5.7430 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7756 -6.8758 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5390 -6.7037 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 -5.4240 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4110 -8.2158 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2429 -8.3698 -1.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 -9.2216 -0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3822 -10.5750 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2538 -11.1648 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5565 -12.5255 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0018 -13.3100 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 -12.7303 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8226 -11.3777 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9711 -10.7373 1.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 7 8 1 0 9 11 1 0 9 8 1 0 10 9 2 0 12 11 1 0 13 12 1 0 13 18 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 16 1 0 19 21 1 0 20 19 2 0 22 21 1 0 22 27 2 0 23 24 2 0 23 22 1 0 24 25 1 0 25 26 2 0 27 26 1 0 27 28 1 0 M END
5,045
-2.815686
-0.956859
5.052455
-5.670853
-1.156484
4.514369
-34,308.828589
3,539
Nc1cccc(NC(=O)c2ccc(CNC(=O)OCc3ccccc3)cc2)c1
RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.5549 -1.3089 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -1.1007 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -0.3847 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 0.1302 -0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 -0.0841 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -0.7987 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 0.8938 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 0.0086 -2.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 -0.3787 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0323 -0.0031 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6653 -1.2473 -2.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8612 -1.8193 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8955 -3.3362 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0895 -4.0019 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1500 -5.3952 -1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0073 -6.1559 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8031 -5.4893 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7503 -4.0999 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9761 -7.6605 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 -8.2729 -1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1830 -8.2639 -1.2412 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5004 -9.6386 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6039 -10.6507 -1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0341 -11.9757 -1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3117 -12.3141 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2100 -11.3009 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7907 -9.9671 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5198 -11.6127 -0.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 8 7 1 0 8 9 1 0 9 10 2 0 11 12 1 0 11 9 1 0 13 12 1 0 13 18 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 16 1 0 19 21 1 0 20 19 2 0 21 22 1 0 22 27 2 0 23 24 2 0 23 22 1 0 24 25 1 0 25 26 2 0 26 28 1 0 27 26 1 0 M END
5,046
2.875924
0.602028
0.494495
-5.409623
-1.161926
4.247697
-33,768.278098
3,541
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
RDKit 3D 44 49 0 0 1 0 0 0 0 0999 V2000 -0.1745 0.8656 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 0.6535 -0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 1.5541 0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4498 0.8050 0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8785 0.3483 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 1.5170 -2.0875 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3121 2.3070 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 3.3189 -3.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7335 3.9086 -3.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 4.7047 -4.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 5.6385 -4.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 5.4428 -3.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 4.3218 -2.8254 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9618 3.6409 -3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7448 2.4278 -2.0817 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1769 2.8020 -0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7635 4.0441 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 5.1706 -0.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 3.7779 0.8697 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 4.9131 1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 6.4574 -4.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 7.3364 -4.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 6.8411 -5.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 7.5620 -6.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7199 8.7323 -6.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 9.2003 -6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 8.5047 -5.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 10.3436 -6.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 11.0975 -7.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -0.3879 1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 -0.2418 2.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 0.8283 2.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 -1.5346 3.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 -2.7359 2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 -3.9135 3.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -3.8963 4.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -2.6778 5.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 -1.5031 4.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 -2.7616 6.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 -1.5705 7.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 -5.0664 5.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -5.2690 6.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -5.0733 2.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 -6.0734 2.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 6 3 4 1 0 4 30 1 1 5 4 1 0 6 15 1 0 6 7 1 1 6 5 1 0 8 9 1 0 8 13 1 0 8 7 1 0 10 9 1 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 1 6 15 14 1 1 15 16 1 0 16 17 1 1 16 3 1 0 17 19 1 0 18 17 2 0 19 20 1 0 21 12 1 0 22 21 1 0 23 22 2 0 23 11 1 0 24 23 1 0 25 26 1 0 25 24 2 0 26 27 2 0 27 22 1 0 28 26 1 0 29 28 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 38 1 0 34 33 2 0 34 35 1 0 35 36 2 0 36 37 1 0 36 41 1 0 37 39 1 0 38 37 2 0 39 40 1 0 41 42 1 0 43 35 1 0 44 43 1 0 M END
5,052
-0.07443
-1.184357
2.963542
-4.740223
-1.096619
3.643604
-56,275.19812
3,542
CC(C)=C[C@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C
RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 0.1774 -0.9218 1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -0.1571 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 1.1747 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 2.1525 1.4859 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5684 3.3280 1.6215 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0930 3.5806 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 4.1036 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 4.1711 2.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 3.5034 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 3.3716 -0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 3.8282 1.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 3.9684 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 2.6590 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8048 2.2052 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1438 0.9689 0.3627 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2019 0.6139 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 1.6149 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 -0.7397 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -1.8801 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -2.6786 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1918 -3.7301 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6631 -3.9954 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6819 -3.2041 1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2240 -2.1561 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -1.0239 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 6 4 5 1 0 6 4 1 0 6 5 1 0 6 8 1 0 7 6 1 0 9 11 1 0 5 9 1 6 10 9 2 0 12 11 1 0 13 12 1 0 13 14 2 0 15 14 1 0 16 15 1 0 17 16 2 0 17 13 1 0 18 16 1 0 18 19 1 0 19 24 1 0 20 19 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 23 2 0 25 2 1 0 M END
5,053
-0.150197
-0.229418
1.139837
-5.812352
-0.051702
5.76065
-29,378.318802
3,543
Oc1cccc(O)c1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7520 1.1570 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 1.2504 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 0.0762 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -1.1739 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6206 -1.2435 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 -0.0766 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 -2.4374 -0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 0.0806 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 7 1 0 5 6 2 0 6 1 1 0 8 3 1 0 M END
5,054
1.154388
0.707564
-0.018021
-5.776977
0.195922
5.972899
-10,413.297949
3,544
CC(=O)Oc1cccc(O)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1290 -0.3127 1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 0.1493 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 1.2248 0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -0.8525 1.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 -0.6920 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 0.4430 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8571 0.4646 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4895 -0.6138 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7394 -1.7413 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 -1.7825 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2881 -2.8379 -0.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 2 0 5 4 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 5 1 0 11 9 1 0 M END
5,055
1.055056
-0.896959
0.700259
-6.081745
-0.288441
5.793304
-14,567.382432
3,545
Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2397 2.3875 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 3.0369 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 2.2998 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 0.9070 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 0.2714 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 0.9861 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 0.2491 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8315 0.7500 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 0.0050 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1497 -1.3558 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -2.0058 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5717 -1.3283 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5123 0.0195 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 0.6856 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6346 0.7479 0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4929 -3.3242 -1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 2.8845 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 17 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 8 2 0 7 6 1 0 9 8 1 0 9 14 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 11 1 0 M END
5,056
0.590483
0.379944
-0.215692
-5.254518
-1.208185
4.046333
-20,853.696778
3,550
COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2)cc1O
RDKit 3D 30 32 0 0 1 0 0 0 0 0999 V2000 -1.3148 4.7609 6.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 3.7186 7.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 3.6682 7.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 2.5968 7.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 2.4294 8.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 3.3164 7.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 4.3742 6.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 4.5510 6.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8384 3.0831 7.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 3.8836 7.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2911 3.6414 7.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2048 4.6541 7.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 4.4779 7.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0681 3.2943 8.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1577 2.2952 8.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7868 2.4559 8.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 1.0913 8.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8109 0.9726 9.5242 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7828 -0.2409 10.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5842 -1.5263 9.6677 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6880 -1.6571 8.6111 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7639 -0.3808 7.7690 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8505 0.8095 8.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9801 -0.3237 6.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9374 0.8109 6.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9367 -1.8944 9.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6823 -2.6619 10.5225 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7444 -0.2040 11.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4947 5.4322 7.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 1.7280 8.4963 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 30 1 0 6 9 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 10 11 1 0 10 9 2 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 15 17 1 0 16 15 1 0 18 17 1 6 18 19 1 0 19 28 1 1 20 19 1 0 20 27 1 1 21 26 1 1 21 20 1 0 22 23 1 0 22 21 1 0 23 18 1 0 22 24 1 6 25 24 1 0 29 13 1 0 M END
5,062
-4.496295
3.798984
1.290442
-5.224586
-1.257166
3.96742
-40,588.943605
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1.66565
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RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.2196 1.3440 4.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 0.3136 3.0733 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -0.7548 4.0959 N 0 0 0 0 0 2 0 0 0 0 0 0 0.7577 -0.4194 1.7645 N 0 0 0 0 0 2 0 0 0 0 0 0 3.2752 1.5862 2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 1.3369 2.2595 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4932 2.0428 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 1.3777 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 0.0052 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2337 -0.5588 -1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 0.2393 -2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 1.6068 -2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 2.1682 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 1.9121 3.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 2.9986 3.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2835 1.1623 4.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 2 1 0 6 5 1 1 5 2 1 0 6 14 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 8 1 0 14 15 2 0 14 16 1 0 M RAD 2 3 2 4 2 M END
5,127
-2.147737
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RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 2.7191 2.5476 2.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 3.4852 2.9580 S 0 0 1 0 0 0 0 0 0 0 0 0 3.9261 3.6804 4.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 2.9223 5.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 1.5580 6.2848 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6277 0.8268 5.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3466 0.0719 4.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 1.1708 4.9128 O 0 0 0 0 0 1 0 0 0 0 0 0 5.4851 0.8330 6.8509 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 2.2977 2.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9570 2.2181 1.2362 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5087 3.5225 0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5006 2.9591 -0.4177 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1205 1.8425 0.4522 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0190 1.2521 1.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9031 0.7924 -0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6668 -0.0981 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2870 -1.0037 -0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9190 -0.7106 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0565 0.3873 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5486 0.9159 -2.6182 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9424 0.2617 -3.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7521 -0.7963 -3.8084 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2629 -1.3060 -2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1048 -2.3596 -2.7478 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7088 2.5236 -1.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1497 4.2776 1.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 9 1 6 6 5 1 0 7 6 2 0 8 6 1 0 10 2 1 0 11 10 1 1 12 11 1 0 12 27 1 1 13 14 1 0 13 12 1 0 14 15 1 0 15 11 1 0 14 16 1 6 16 17 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 16 1 0 21 20 1 0 22 21 2 0 23 22 1 0 23 24 2 0 24 19 1 0 25 24 1 0 13 26 1 6 M RAD 1 8 2 M END
5,136
4.299394
6.329513
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3.8232
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RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.4339 1.0249 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 1.8938 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 1.4010 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 0.0346 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -0.8288 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -0.3383 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -0.4986 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 -0.8893 -1.6108 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -1.1167 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 -0.8213 -2.3365 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.6285 -0.2063 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -0.3195 -3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 7 1 0 4 5 2 0 6 5 1 0 8 9 1 0 8 7 1 0 9 11 1 0 10 9 2 0 12 10 1 0 M END
5,138
-1.62511
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2.237722
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RDKit 3D 26 25 0 0 1 0 0 0 0 0999 V2000 14.7953 1.9710 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0286 0.9751 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9698 0.1458 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8339 0.9479 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9772 1.8098 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2144 0.9954 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1133 2.1158 -1.8071 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5862 0.9715 -3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9836 1.4337 -4.5647 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0613 2.5386 -5.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1943 3.0861 -4.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2694 2.8439 -6.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6210 3.9774 -7.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 3.7548 -7.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 3.8764 -8.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3392 3.4555 -6.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3811 1.8540 -4.6082 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1826 1.6036 -5.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7326 1.1847 -6.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6776 1.8014 -5.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3905 0.5661 -4.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9944 -0.8050 -5.4504 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6876 -1.3478 -4.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3321 -1.0880 -3.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0096 -2.1702 -5.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8771 -0.9318 -6.9095 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 1 10 9 1 0 10 11 2 0 12 10 1 0 13 12 1 0 14 13 1 0 14 16 1 0 15 14 2 0 17 9 1 0 18 20 1 0 18 17 1 0 19 18 2 0 20 21 1 0 22 21 1 0 22 23 1 0 23 24 2 0 25 23 1 0 22 26 1 6 M END
5,141
10.437573
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RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7762 -1.2348 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4645 -0.0334 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 1.1670 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 1.1556 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3509 -0.0423 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 -1.2272 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 -0.0131 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 0.5636 0.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 2.3103 0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 9 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 8 1 0 M END
5,146
-2.479858
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NC(=O)c1ccccc1O
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6220 -1.2176 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4065 -0.0645 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 1.1854 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 1.2945 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 0.1437 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -1.1004 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 0.0987 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -0.9746 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 1.2814 0.1027 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 2.5350 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 10 1 0 5 7 1 0 5 4 2 0 6 5 1 0 7 9 1 0 8 7 2 0 M END
5,147
-2.840535
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0.215715
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NC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
RDKit 3D 22 24 0 0 1 0 0 0 0 0999 V2000 2.3267 0.1856 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -1.0266 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 -0.7372 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.6433 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 1.1976 -0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 2.5980 -0.5899 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2705 3.6399 0.4794 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5341 3.7852 1.3551 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6914 3.2938 0.4359 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0701 2.7839 -0.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 4.3936 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 5.4764 -0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 5.0734 1.8927 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 3.3227 1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 1.3370 -0.2946 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 0.5514 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 -0.7661 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 -1.4409 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 -2.7662 0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 -2.3375 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 -3.3428 0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -2.3976 0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 20 1 0 3 2 1 0 3 18 1 0 4 3 2 0 5 4 1 0 5 1 1 0 6 5 1 1 6 7 1 0 7 14 1 1 7 8 1 0 8 13 1 6 9 8 1 0 10 6 1 0 10 9 1 0 9 11 1 6 12 11 1 0 15 16 2 0 15 4 1 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 2 0 22 20 1 0 M END
5,153
4.290799
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CN1C=c2c3c(ccc2=C2C=Cc4cc5c(cc4C21)OCO5)OCO3
RDKit 3D 25 30 0 0 1 0 0 0 0 0999 V2000 0.8481 -0.2452 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 -0.1355 0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 1.1075 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 1.1196 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 -0.1155 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4558 -0.1923 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1173 -1.4148 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 -2.5858 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 -2.5541 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 -1.3395 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -1.2826 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 -3.8089 -0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -4.6991 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -3.8773 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9711 2.3786 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2995 3.5475 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 3.5654 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 4.8175 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 4.8036 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 3.5910 1.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 2.3670 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 2.3222 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 3.8524 2.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 5.2851 2.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 5.8459 1.9287 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 22 1 0 5 4 2 0 5 10 1 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 12 1 0 9 10 1 0 10 11 2 0 11 2 1 0 13 12 1 0 14 8 1 0 14 13 1 0 15 16 2 0 15 4 1 0 16 17 1 0 17 22 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 25 1 0 20 23 1 0 21 20 2 0 22 21 1 0 23 24 1 0 25 24 1 0 M END
5,154
-1.292899
-2.942416
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-8.612403
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3,605
Cc1cn([C@H]2C=C[C@H](CO)O2)c(=O)[nH]c1=O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.0945 0.0707 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 0.0674 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 1.0823 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 1.0808 -0.3853 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4313 0.0127 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6360 -0.0175 0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -1.0226 0.5957 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 -1.1073 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 -2.0968 0.8443 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 2.2824 -0.7078 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2988 2.8202 -2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 4.0619 -2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 4.4906 -0.5746 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2170 3.3571 0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5631 5.7136 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 5.5178 -0.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 0 3 4 1 0 3 2 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 7 1 0 8 9 2 0 10 4 1 1 10 14 1 0 11 12 2 0 11 10 1 0 12 13 1 0 13 15 1 6 13 14 1 0 16 15 1 0 M END
5,155
-1.919409
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CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@H]3CC[C@]2(C)[CH][CH]C1=O
RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 2.5219 -7.2802 -7.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -7.5181 -7.0573 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4267 -6.2864 -6.3759 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4289 -4.9087 -7.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 -3.8705 -6.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -3.8873 -4.6582 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1500 -3.1795 -3.5580 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3463 -3.7323 -3.2401 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9673 -4.7255 -2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 -4.7636 -0.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 -5.7724 -2.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 -5.3821 -4.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 -6.2677 -5.0245 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5137 -7.6612 -4.6945 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 -8.4135 -5.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2876 -9.5935 -5.8316 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 -7.1534 -2.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9452 -3.3349 -4.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 15 1 0 3 13 1 0 3 4 1 6 4 5 1 0 5 6 1 0 6 18 1 6 6 12 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 11 17 1 0 11 9 1 0 12 11 2 0 13 14 1 1 13 12 1 0 15 16 2 0 15 14 1 0 M RAD 2 7 2 8 2 M END
5,156
-0.994115
2.735786
-5.081213
-6.266782
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4.427292
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COc1cccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)CCC(=O)O)c1
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5,161
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Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
RDKit 3D 22 25 0 0 0 0 0 0 0 0999 V2000 0.2706 -0.3501 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 -0.3518 0.2959 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -1.4357 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 -1.0695 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 0.3219 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.2530 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 2.5545 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 2.9631 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3262 4.4407 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 4.9145 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 3.6831 0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8316 3.7851 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3947 4.8631 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4955 2.5969 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8824 2.3982 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3346 1.1514 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6164 0.8080 -0.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5319 1.7150 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1905 2.9798 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8491 3.3400 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 2.0683 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 0.7417 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 6 2 0 5 4 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 1 0 10 11 1 0 11 7 1 0 12 11 1 0 12 13 2 0 14 12 1 0 15 14 1 0 15 20 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 8 1 0 21 22 2 0 22 2 1 0 22 5 1 0 M END
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COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)N1CCC([C@@H](C)NC(=O)[C@@H](C)N)=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C
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5,170
1.616317
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3,615
Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1
RDKit 3D 22 25 0 0 0 0 0 0 0 0999 V2000 1.3104 -0.9657 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 -1.4028 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 -2.4245 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -3.4267 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7445 -4.0127 0.3333 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9474 -3.3743 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 -4.1443 0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 -5.3676 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -5.3190 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -6.3566 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 -7.5867 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -8.5481 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -8.3782 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -7.2064 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -6.1812 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -6.4657 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 -7.4833 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6709 -8.5004 -1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9920 -8.4890 -1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4820 -7.4885 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6172 -6.4809 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8244 -9.4725 -1.9584 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 3 2 1 0 3 4 1 0 5 6 1 0 5 4 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 5 1 0 10 9 1 0 10 11 2 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 10 1 0 16 21 1 0 16 8 1 0 17 16 2 0 18 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 19 1 0 M END
5,171
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Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CC2)n1
RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 0.6592 0.6526 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.0813 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 -0.7354 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -0.9485 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -0.9976 1.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 0.0954 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -0.1896 1.1153 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 -1.5515 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 -2.0931 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 -3.4798 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -3.7264 0.2755 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -5.0031 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -6.0708 0.7805 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 -5.7973 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -4.5188 1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -5.2379 -0.2926 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 -2.1882 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 -3.2724 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7890 -3.8273 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8700 -3.2791 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7233 -2.1929 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4534 -1.6514 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0982 -3.8109 0.1698 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 3 1 0 3 4 1 0 5 4 1 0 5 6 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 5 1 0 10 9 1 0 10 15 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 12 1 0 17 8 1 0 17 22 1 0 18 17 2 0 19 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 20 1 0 M END
5,172
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O=C(CCCCCCC(=O)NO)NO
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5,173
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1.350379
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0.059865
6.568828
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3,618
Cc1nc(-c2ccccc2)c(-c2ccncc2)o1
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 1.6128 0.2795 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.1366 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 1.0474 -0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 0.3897 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -0.9352 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.0953 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 -2.1243 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -3.4068 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 -4.5208 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2422 -4.4604 1.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7623 -3.2344 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 -2.0532 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4615 1.1366 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5253 2.4959 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6775 3.2383 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7815 2.6409 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7204 1.2962 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5691 0.5505 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 6 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 5 7 1 0 7 12 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 4 1 0 13 14 2 0 15 14 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 13 1 0 M END
5,174
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3,619
CCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@H](C(=O)NO)C(C)C)cc2)cc1
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5,176
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5,256
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RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 4.0469 -1.5018 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -0.5770 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 -1.0813 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -0.3971 -0.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -2.4410 -0.6474 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 -3.2993 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 -2.9264 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0101 -3.9076 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7791 -3.6323 2.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -4.6013 3.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6383 -5.9007 2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 -6.2043 1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 -5.2320 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 -5.5434 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 -4.5996 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 5 6 1 0 6 7 2 0 7 1 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 8 1 0 13 12 2 0 14 13 1 0 15 6 1 0 15 14 2 0 M END
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RDKit 3D 28 30 0 0 1 0 0 0 0 0999 V2000 -1.6802 -0.8471 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 0.6720 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 0.8863 0.1004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9239 0.2835 -0.0943 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5982 -1.2606 0.0194 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9361 -1.2062 0.2584 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0906 -0.0125 1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -2.0360 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 -3.5199 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -4.4491 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -5.9330 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 -6.6922 1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -8.2125 1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -8.8599 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 -8.2916 -0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -10.1865 0.4318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 0.8273 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 2.2111 0.5831 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 2.7475 1.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3169 3.5097 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 4.1598 1.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 3.4020 -0.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 3.9874 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5717 4.8062 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5482 5.3454 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5524 5.0881 -2.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 4.2729 -3.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 3.7268 -2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 2 1 1 0 3 2 1 6 3 7 1 0 4 5 1 0 4 3 1 0 4 17 1 1 5 6 1 0 5 8 1 1 6 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 18 17 1 0 18 19 1 0 20 19 1 0 20 21 2 0 22 20 1 0 23 24 2 0 23 22 1 0 25 24 1 0 26 25 2 0 27 26 1 0 27 28 2 0 28 23 1 0 M END
5,271
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CCCC/C=C/C[C@@H]1[C@@H](CNNC(=O)Nc2ccccc2)[C@@H]2CC[C@H]1O2
RDKit 3D 26 28 0 0 1 0 0 0 0 0999 V2000 1.1667 1.5155 -9.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 1.5531 -8.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 2.1753 -7.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 2.2194 -7.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 2.8596 -6.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0526 2.2602 -5.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 2.9171 -4.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0638 3.2811 -4.2396 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5909 4.1015 -3.0302 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3213 3.4012 -1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3508 2.2326 -1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0304 2.5111 -3.0994 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0937 2.0943 -4.2669 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8828 1.9675 -5.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0170 1.5505 -6.6851 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6366 1.3744 -7.9265 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 2.3171 -8.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0715 1.9574 -9.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0601 3.6282 -8.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5945 4.8057 -8.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5053 4.8115 -9.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9861 6.0293 -10.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5780 7.2431 -9.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6701 7.2320 -8.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1826 6.0258 -8.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0142 3.9497 -3.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 1 11 10 1 0 12 11 1 1 13 8 1 0 13 12 1 0 13 14 1 6 15 14 1 0 16 15 1 0 17 19 1 0 17 16 1 0 18 17 2 0 20 19 1 0 20 25 1 0 21 20 2 0 22 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 12 1 0 26 9 1 0 M END
5,272
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RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 -1.3844 -1.0409 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 0.4710 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 1.1110 -0.3075 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6618 0.2267 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -1.1334 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 1.5291 -1.7838 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 2.7171 -2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 2.7759 -3.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 1.5519 -4.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 0.7569 -2.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.4917 -2.9773 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 -0.9356 -4.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 -0.2826 -5.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 0.9781 -5.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 1.5981 -6.4844 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 1 1 0 3 6 1 6 7 6 1 0 8 7 1 0 9 8 1 0 9 10 2 0 10 6 1 0 11 10 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 15 14 1 0 M END
5,273
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5,275
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CCCCCCCCCCCCCCCCCC(=O)O
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5,281
2.004649
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