Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files
xet
Community
1
index
int64
SMILES
string
sdf
string
cid
int64
dipole x
float64
dipole y
float64
dipole z
float64
homo
float64
lumo
float64
Y
float64
scf energy
float64
8,594
CNC(=O)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2050 -0.4935 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 -0.3611 0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 -1.3592 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -2.3638 1.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -1.1494 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 0.1124 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9095 0.2324 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7150 -0.9069 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1308 -2.1661 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7473 -2.2855 0.6866 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 10 2 0 5 3 1 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 10 1 0 M END
11,954
0.822114
2.756404
-1.957923
-6.582434
-0.870764
5.71167
-11,980.131537
8,595
NNC(=O)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5105 -0.0998 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 1.1251 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 1.1725 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 -0.0039 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -1.2319 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 -1.2780 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 0.1122 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 1.0477 -0.9645 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 -0.9021 0.1806 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9159 -0.8037 0.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 4 1 0 7 9 1 0 8 7 2 0 9 10 1 0 M END
11,955
-1.74031
-1.482454
1.041273
-6.889923
-1.031311
5.858611
-12,415.699438
8,597
CN(N=O)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 3.1630 -1.0181 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8613 0.3311 0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 1.4890 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 2.7477 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 3.8691 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 3.7611 -1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8851 2.5102 -2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 1.3766 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 0.5351 1.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 -0.4768 1.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 0 3 4 2 0 3 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 3 1 0 9 10 2 0 M END
11,957
1.895285
0.258529
-2.864311
-6.234128
-1.453088
4.78104
-12,414.160206
8,598
COC1=CC(=O)C(C)=CC1=O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8509 -0.1673 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -0.0191 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 1.1583 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4235 1.2777 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.3544 -0.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1743 -0.0005 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 -1.1909 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 -1.2828 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -2.3633 -0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4772 0.2152 -0.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3009 -0.9140 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 5 2 0 4 3 1 0 6 4 1 0 7 6 2 0 7 8 1 0 8 2 1 0 9 8 2 0 10 6 1 0 11 10 1 0 M END
11,958
0.770564
-1.014917
-0.265998
-6.996047
-3.061281
3.934766
-14,566.293353
8,600
[O]N([N]c1ccc(Cl)cc1)c1ccc(Cl)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7646 3.8756 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 5.1303 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 6.0627 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 5.7459 1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 4.4856 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 3.5455 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 2.2655 0.9167 N 0 0 0 0 0 2 0 0 0 0 0 0 0.1737 1.6370 -0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 2.2472 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 1.5201 -2.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 2.0247 -3.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 3.2335 -4.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 3.9430 -3.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 3.4480 -1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 3.8659 -5.7416 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 0.4256 -0.2016 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4677 7.6481 1.4790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 17 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 9 1 0 15 12 1 0 16 8 1 0 M RAD 2 7 2 16 2 M END
11,960
-0.227233
1.371578
-1.801137
-6.31032
-2.31841
3.99191
-42,643.288618
8,601
CCC(=O)OC(=O)c1ccccc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.9696 -0.7282 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 0.1688 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 0.6783 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 0.4986 1.7808 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8572 1.3669 0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2124 2.3616 1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 3.0440 2.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6861 2.5054 1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5830 1.6552 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9559 1.8391 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4386 2.8689 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5467 3.7185 2.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 3.5388 2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 5 3 1 0 5 6 1 0 6 8 1 0 6 7 2 0 8 13 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 13 12 1 0 M END
11,961
3.019705
-0.74507
-2.575669
-7.211017
-1.635404
5.575613
-16,674.674947
8,602
Cc1ccc(OC(=O)c2ccccc2)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.2924 0.3117 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 0.1434 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 1.2494 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 1.0917 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9743 -0.1884 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 -1.3124 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -1.1338 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -0.2730 -0.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 -1.1205 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6905 -1.8345 1.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5569 -1.0460 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4691 -1.8434 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8213 -1.8171 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2707 -0.9958 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3648 -0.2007 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0104 -0.2223 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 8 9 1 0 9 10 2 0 11 9 1 0 11 12 2 0 13 12 1 0 14 13 2 0 15 16 2 0 15 14 1 0 16 11 1 0 M END
11,962
0.57588
0.945238
-1.348788
-6.274945
-1.341521
4.933424
-18,808.064089
8,603
CCCCCNCCOC(=O)c1ccc(N)cc1
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 4.4958 -0.8013 -2.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 -0.5793 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 -1.6287 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2369 -1.4096 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 -2.4329 2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -2.3775 2.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8806 -3.3278 2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4039 -3.2650 2.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9714 -3.5883 1.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1212 -4.9101 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8248 -5.7909 2.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6875 -5.1454 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9337 -6.4688 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4666 -6.7513 -1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7701 -5.7093 -2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5208 -4.3813 -2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9876 -4.1065 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2543 -5.9892 -3.7399 N 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 1 0 6 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 11 2 0 12 10 1 0 13 12 2 0 14 13 1 0 15 16 1 0 15 14 2 0 16 17 2 0 17 12 1 0 18 15 1 0 M END
11,964
1.813221
1.329363
-1.886132
-5.670853
-0.64491
5.025943
-21,951.641067
8,605
CC(C)(C)OOC(=O)c1ccccc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.8926 1.7281 4.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 1.9208 2.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 1.5303 2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 3.3511 2.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 1.1683 2.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 -0.2466 2.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 -0.9383 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -0.4299 0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 -2.4070 1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 -2.9593 2.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8024 -4.3414 3.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -5.1763 1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -4.6282 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 -3.2483 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 6 1 0 5 2 1 0 7 9 1 0 7 6 1 0 8 7 2 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 M END
11,966
-1.199414
-1.067262
2.161426
-7.088566
-1.284377
5.804188
-17,774.702034
8,607
O=C(O)/C=C/c1ccccc1O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1304 -1.2075 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -0.0104 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 1.1895 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 1.2005 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 0.0032 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -1.1907 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 0.0602 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -0.9620 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 -0.8590 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 -1.8209 -0.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 0.3773 -0.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 2.3620 0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 12 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 9 10 2 0 11 9 1 0 M END
11,968
-6.485949
3.476655
0.088783
-6.321205
-1.880307
4.440898
-15,603.783463
8,608
O=C(O)COc1ccccc1Cl
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.4723 -0.8307 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0079 0.2535 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3435 1.4820 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 1.6172 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 0.5270 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 -0.6997 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5654 0.7485 1.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -0.2920 2.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 0.2606 3.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 -0.4430 3.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 1.5545 2.9687 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 3.1609 0.4266 Cl 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 12 1 0 4 5 2 0 5 7 1 0 6 5 1 0 7 8 1 0 8 9 1 0 9 10 2 0 11 9 1 0 M END
11,969
-4.347549
-1.373057
-2.380497
-6.704885
-0.778246
5.92664
-27,073.329888
8,610
CC(=O)Nc1ccccc1O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.5576 0.0566 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 0.2037 1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 0.0342 2.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 0.5443 0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9199 0.7636 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 0.6709 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3075 0.9093 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5214 1.2408 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4324 1.3364 -2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 1.1004 -1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 1.1767 -2.4118 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 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 10 1 0 M END
11,972
-1.137369
0.836625
-3.993487
-5.635478
-0.195922
5.439556
-14,027.000645
8,611
[H]/N=C(/N)c1ccc(OCCCOc2ccc(/C(N)=N\[H])cc2Br)c(Br)c1
RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -1.3837 -0.2519 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 0.9649 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 1.1443 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 0.0608 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 -1.1494 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.3258 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 -2.6304 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -3.1430 0.9974 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -3.3454 2.5243 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 0.2488 0.9317 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 2.2943 0.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 3.3883 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 4.5340 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 5.7229 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 6.1655 -0.4972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 7.2061 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 7.5835 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 8.6386 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7693 9.3594 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 8.9831 -2.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 7.9235 -2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 10.5093 -2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2761 11.5646 -2.6394 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 10.4080 -1.5745 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 6.6281 1.5365 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 -2.5811 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 11.5673 -2.7678 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 10 1 0 4 5 2 0 6 5 1 0 6 7 1 0 7 9 1 0 8 7 2 0 11 3 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 15 1 0 16 15 1 0 16 17 2 0 17 25 1 0 18 17 1 0 19 18 2 0 20 21 2 0 20 19 1 0 21 16 1 0 22 19 1 0 22 24 1 0 23 22 2 0 26 8 1 0 27 23 1 0 M END
11,974
0.284696
1.150922
-1.480817
-6.182427
-0.960562
5.221865
-168,053.22247
8,613
CCOC(=O)N(CC)[N][O]
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 3.0390 0.9540 -1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 0.9763 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 0.3244 0.3166 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -1.0460 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 -1.7169 0.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -1.4724 1.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 -2.8785 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -3.1205 2.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 1.0022 0.3982 N 0 0 0 0 0 2 0 0 0 0 0 0 0.5591 2.1632 0.0449 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 9 1 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 1 0 10 9 1 0 M RAD 2 9 2 10 2 M END
11,977
0.734811
-1.781374
0.42863
-6.655905
-1.86398
4.791925
-14,467.535665
8,614
Cc1ccc2[nH]ccc2c1
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 0.9177 0.0001 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 0.0408 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 1.2531 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 1.2725 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 0.0365 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 -1.1926 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -1.1703 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 0.3309 0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7361 1.7040 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5092 2.3138 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 1 0 9 10 2 0 10 4 1 0 M END
11,978
1.851627
-0.676982
-0.053071
-5.347037
-0.008163
5.338874
-10,969.83048
8,618
CCCOC(=O)c1ccco1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 6.7179 -3.7175 3.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6248 -3.1676 2.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7504 -1.6589 2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.1281 1.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8346 -1.1658 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8181 -1.6035 -0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -0.6078 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 -0.4746 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 0.1284 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 0.3165 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 -0.1233 0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 11 1 0 7 5 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 11 1 0 M END
11,982
-1.553789
0.450177
0.352338
-6.517127
-1.044917
5.47221
-14,599.821132
8,620
Cc1nc2ccccc2[nH]1
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 1.0760 0.0629 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 0.0468 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 -1.0296 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 -0.5646 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8342 -1.2757 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0230 -0.5519 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0241 0.8571 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8365 1.5857 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.8516 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 1.2133 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 5 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 4 1 0 10 2 1 0 10 9 1 0 M END
11,984
-1.407593
3.210077
-0.024746
-5.888544
-0.225854
5.662689
-11,406.743663
8,624
NNc1nc2ccccc2s1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.1300 -0.8353 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 0.5489 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2853 1.4443 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 0.9239 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -0.4715 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -1.3522 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 -0.8519 0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 0.1908 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 1.7888 -0.0026 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 0.1398 0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 1.2159 -0.2207 N 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 5 2 0 4 9 1 0 5 7 1 0 6 5 1 0 7 8 2 0 8 10 1 0 9 8 1 0 11 10 1 0 M END
11,988
0.391396
1.465189
-0.467646
-5.730718
-0.364633
5.366085
-22,677.320033
8,625
CSc1nc2ccccc2s1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.9203 -0.1678 -1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 -0.4087 -0.2377 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 1.2677 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 2.2915 -0.3317 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 3.4710 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 4.7539 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 5.8526 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 5.6891 1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 4.4213 2.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 3.3203 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 1.6125 1.6911 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 11 1 0 4 3 2 0 4 5 1 0 5 10 2 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 9 1 0 M END
11,989
-0.426993
0.573248
-0.508712
-5.962014
-0.846274
5.11574
-31,570.817482
8,626
CC[C@@H](C)[C@H](O)CC
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 2.5846 -1.3481 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 0.1139 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 0.5097 -1.3628 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3685 1.8113 -1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 0.5995 -1.2585 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2598 0.6959 -2.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7853 0.6290 -2.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 1.6551 -0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 1 0 3 2 1 0 3 4 1 1 5 8 1 1 6 7 1 0 6 5 1 0 M END
11,991
-0.691478
0.255415
-1.341028
-7.053191
1.850374
8.903565
-9,567.676743
8,627
Nc1ccccc1Br
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6275 -1.2581 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -0.1004 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 1.1429 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 1.2184 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 0.0691 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -1.1748 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 0.1277 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 2.9616 -0.0599 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 5 7 1 0 8 4 1 0 M END
11,992
0.583265
-1.724707
-0.989672
-5.684458
-0.176874
5.507584
-77,848.620761
8,629
Nc1cc(Cl)ccc1S
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3983 -0.0480 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 1.1832 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 1.2810 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 0.1050 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -1.1415 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -1.1984 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 -2.7749 -0.0516 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 0.1505 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 2.8990 0.0645 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 9 1 0 4 3 2 0 4 8 1 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 M END
12,000
1.66325
0.648582
-1.815239
-5.847727
-0.625862
5.221865
-31,167.509812
8,630
CCOC(=O)N(C)[N][O]
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.1904 1.9961 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 0.7933 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 1.1981 1.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 1.3741 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 1.2208 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 1.7711 2.4795 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0032 2.0134 2.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 1.9143 3.4352 N 0 0 0 0 0 2 0 0 0 0 0 0 4.0675 2.2250 4.5239 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 1 0 6 8 1 0 8 9 1 0 M RAD 2 8 2 9 2 M END
12,001
0.000689
-0.290918
-2.045213
-6.704885
-1.866701
4.838184
-13,397.68123
8,633
Nc1ccc(Br)cc1Br
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3845 -0.0475 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 1.1838 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 1.2908 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 0.0842 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -1.1603 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 -1.2176 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -2.9254 -0.0340 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 0.1363 -0.0485 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 2.5329 -0.0501 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 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 4 1 0 9 3 1 0 M END
12,004
-0.192002
3.059619
1.038048
-5.836842
-0.653073
5.183769
-147,871.129867
8,634
Oc1ccc(Br)cc1Br
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4086 -0.0365 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 1.2050 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 1.3041 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 0.1226 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 -1.1247 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -1.1935 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 -2.9115 -0.0132 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 0.2258 -0.0684 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 2.4945 -0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 6 1 1 0 8 4 1 0 9 3 1 0 M END
12,005
-1.937106
2.486559
0.02447
-6.321205
-0.78913
5.532075
-148,411.501734
8,635
Cc1cc(Br)ccc1Br
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0090 0.0594 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.0582 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 1.2349 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 1.2155 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 -0.0015 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 -1.1788 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -1.1559 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 -2.8671 -0.3378 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 2.9506 -0.0493 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 9 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 6 1 0 M END
12,006
-0.58372
0.072551
0.037736
-6.590597
-0.726544
5.864053
-147,434.767726
8,636
Cc1ccc(N)c(Cl)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0004 -0.0166 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 0.0089 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 1.2152 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 1.2327 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 0.0527 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6411 -1.1573 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 -1.1763 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7476 0.0627 -0.2144 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4239 2.7921 -0.2282 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 9 4 1 0 M END
12,007
0.082803
-1.768076
-1.064222
-5.4967
-0.089798
5.406902
-21,402.204341
8,637
Cc1ccc(Cl)c(O)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9126 -0.0405 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 -0.0331 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 1.1702 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 1.2002 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 -0.0119 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5323 -1.2195 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 -1.2322 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9693 -0.0034 -0.3580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 2.3629 -0.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 9 4 1 0 M END
12,008
-3.327663
0.754134
0.239961
-6.038206
-0.198643
5.839563
-21,942.605511
8,638
Cn1ccc(=O)[nH]c1=O
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0322 0.0269 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 0.0777 -0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 1.2673 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 1.3433 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 0.1258 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5338 0.0486 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 -1.0432 -0.2417 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 -1.1525 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -2.2172 -0.0946 O 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 4 1 0 5 7 1 0 6 5 2 0 7 8 1 0 8 9 2 0 8 2 1 0 M END
12,009
-3.681697
2.737006
0.309111
-6.625972
-1.055802
5.570171
-12,357.441876
8,640
O=C1C=C(Cl)C(=O)C=C1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4431 1.3562 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 1.1374 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -0.2560 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 -0.4710 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 -1.3675 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -1.1487 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 0.2447 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 0.4597 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 -2.4444 -0.0224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 2.4330 -0.0038 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 10 1 0 2 3 1 0 3 4 2 0 5 3 1 0 6 5 2 0 7 1 1 0 7 6 1 0 8 7 2 0 9 6 1 0 M END
12,011
0.000083
0.000003
-0.000832
-7.929398
-4.013679
3.915718
-35,392.131033
8,641
CC1=CC(=O)OC1=O
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.9653 0.1123 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 -0.0184 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 -1.0881 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -0.6341 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 -1.2643 0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 0.7623 0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 1.1878 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 2.3431 0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 1 0 3 4 1 0 3 2 2 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 2 0 M END
12,012
-4.071558
-2.13856
-0.18755
-7.967494
-2.898013
5.069481
-11,391.089774
8,643
C/C=C(/C)CC
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 2.4981 -0.0537 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 0.0053 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 -1.2613 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1621 -2.1932 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 -2.2113 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 -1.4300 -0.6598 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 4 1 0 6 3 1 0 M END
12,014
-0.040858
0.132259
0.103026
-6.128004
0.976889
7.104893
-6,417.956078
8,644
CC[C@@H](C)CCl
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 3.1355 -1.1745 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 0.1298 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1151 1.4169 -0.3377 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4301 2.6588 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 1.5844 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 1.7366 1.2150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 1 3 2 1 0 5 3 1 0 5 6 1 0 M END
12,015
-1.309399
-0.294855
-1.753456
-7.842321
0.85988
8.702201
-17,887.850215
8,645
CCC(Cl)CC
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 2.9901 -0.9839 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 0.1289 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 -0.2522 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 0.8079 -2.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 0.3846 -3.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -0.5814 -1.2996 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 6 1 0 3 2 1 0 4 3 1 0 5 4 1 0 M END
12,016
-2.19596
0.571873
0.039613
-7.793341
0.74015
8.53349
-17,887.954885
8,646
CC[C@H](Cl)CCl
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 1.2649 -0.0317 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 -0.1701 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 0.0253 -1.5899 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5999 0.0471 -2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 1.5492 -2.0802 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -1.3438 -2.2790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 1 0 3 6 1 6 M END
12,017
-0.016587
-0.125666
0.799405
-8.185185
-0.174153
8.011032
-29,324.340627
8,649
C=C[C@@H](O)CC
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 2.6305 0.2622 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 -0.3422 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 0.6908 1.2210 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8700 0.1657 2.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -1.0803 3.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 1.3493 0.9986 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 2 0 3 6 1 6 M END
12,020
-0.116076
-1.429939
0.376577
-6.974278
0.244902
7.21918
-7,394.484965
8,651
CCN(C)CC
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.4057 0.6641 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 0.8247 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -0.2339 -1.5214 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 -0.0669 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 -0.3226 -1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 -1.5934 -2.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 M END
12,022
0.200748
0.439598
-0.160858
-5.619151
2.361948
7.981099
-6,887.266423
8,652
Cc1cc[nH]c1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 1.0300 0.0025 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 -0.0257 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 1.0666 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 0.6104 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 -0.7633 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 -1.1857 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 3 4 1 0 3 2 2 0 4 5 1 0 5 6 2 0 M END
12,023
1.394304
1.0407
0.005101
-5.363364
1.480299
6.843663
-6,788.805172
8,653
Cc1ccsc1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 0.8695 -0.0374 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 -0.0007 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 1.1439 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 0.8159 -0.0296 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -0.8958 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 -1.1735 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 2 0 3 4 1 0 5 4 1 0 6 5 2 0 M END
12,024
-0.855589
-0.467409
-0.001097
-6.171542
-0.07075
6.100793
-16,117.888374
8,655
C[C@H](O[P@@](C)(=O)O)C(C)(C)C
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 2.5528 0.5869 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 0.4443 1.9326 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5099 0.9924 3.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 0.2579 3.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 2.5100 3.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 0.6974 4.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 1.1492 1.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 0.3454 1.5655 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.7169 -1.0525 1.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 1.5213 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 0.4369 3.0036 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 3 6 1 0 5 3 1 0 7 2 1 0 8 10 1 6 8 7 1 0 8 11 1 0 9 8 2 0 M END
12,026
0.594451
1.337546
0.709273
-7.548438
1.395944
8.944382
-22,968.941556
8,656
CCCC(C(=O)O)C(=O)O
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.4838 -0.4868 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 -0.7449 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 -0.0389 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 -0.2014 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 0.5200 2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 1.7274 2.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 -0.2280 3.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 -1.6594 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 -2.4068 1.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 -2.0914 -0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 2 0 10 8 1 0 M END
12,027
-0.077808
-3.549316
-3.459366
-7.319863
-0.797294
6.522569
-14,574.02931
8,658
Cc1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-]
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 0.9485 0.1476 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 0.0509 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 1.2296 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 1.2968 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 0.0656 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 -1.1332 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -1.1392 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 -2.4612 -0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -2.5339 0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 -3.4195 -0.4903 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6656 -0.0304 -0.5457 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3534 0.9727 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1082 -1.1127 -0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 2.6476 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 14 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 7 1 0 8 9 1 0 10 8 2 0 11 12 1 0 11 5 1 0 13 11 2 0 M CHG 4 8 1 9 -1 11 1 12 -1 M END
12,029
-2.549493
4.549371
0.892277
-7.956609
-2.832705
5.123904
-19,588.866607
8,659
Cc1cc(O)c([N+](=O)[O-])cc1[N+](=O)[O-]
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8745 0.1684 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 0.1103 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 1.3123 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 1.3975 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 0.1899 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 -1.0239 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 -1.0709 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 -2.4120 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 -2.5024 0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 -3.3757 -0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 0.1481 -0.5267 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1912 1.1760 -0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1956 -0.9300 -0.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 2.5861 -0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 7 2 1 0 8 9 1 0 10 8 2 0 11 13 1 0 11 5 1 0 12 11 2 0 14 4 1 0 M CHG 4 8 1 9 -1 11 1 13 -1 M END
12,030
-4.079624
5.219149
0.720879
-7.556602
-2.683043
4.873559
-20,565.573933
8,662
O=C(O)c1ccc(O)c([N+](=O)[O-])c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.2506 0.0776 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 1.3733 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 1.6481 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 0.5506 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 -0.7533 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -1.0104 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 -2.3860 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 -2.6088 0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -3.4015 -0.4646 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 0.7099 -0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 1.8164 0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 -0.2967 -0.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 2.9120 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 13 1 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 7 8 2 0 9 7 1 0 10 4 1 0 10 11 1 0 12 10 2 0 M CHG 2 10 1 11 -1 M END
12,033
-2.158863
3.493205
-0.683709
-7.382449
-2.685764
4.696685
-19,062.06564
8,663
CCCCCC(C(=O)O)C(=O)O
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.7505 0.5346 -1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 0.3009 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 -0.7469 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 -0.9782 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3137 -2.0426 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6748 -2.3038 2.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 -1.0422 3.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7710 -0.1843 2.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6471 -0.9096 4.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5134 -3.5298 3.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0794 -3.5279 4.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 -4.6643 2.6476 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 1 0 6 7 1 0 6 10 1 0 7 9 1 0 8 7 2 0 10 11 2 0 12 10 1 0 M END
12,034
-1.918227
-4.070028
-1.37354
-7.292651
-0.76464
6.528011
-16,713.579695
8,664
CC(=O)N[C@@H](CS)C(=O)O
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 1.6020 -0.8610 3.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 -1.2844 2.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -2.2963 1.9905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 -0.4984 2.9045 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 -0.7258 2.2346 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0914 0.5559 2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 1.3540 3.8670 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0264 -1.9247 2.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1327 -1.8131 3.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 -3.0975 2.7680 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 8 1 0 5 4 1 0 5 6 1 1 6 7 1 0 8 9 2 0 10 8 1 0 M END
12,035
-3.174841
2.934448
-0.541918
-6.949788
-0.321094
6.628693
-23,798.932556
8,665
CCOC(=O)c1ccc(O)c(OC)c1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 3.0898 -1.6209 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -1.1045 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 -0.1383 2.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 1.1466 1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 1.5024 0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 2.0588 2.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7094 3.4209 2.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1483 4.3200 3.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 3.8738 4.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 2.5260 5.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 1.6197 4.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 4.7609 5.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 5.6711 3.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 6.2239 2.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 6 1 0 5 4 2 0 6 11 2 0 7 6 1 0 7 8 2 0 8 13 1 0 8 9 1 0 9 10 2 0 9 12 1 0 11 10 1 0 14 13 1 0 M END
12,038
-0.46818
0.947046
-0.205423
-5.861332
-0.873485
4.987847
-18,753.83551
8,667
CCC[C@H](O)C(C)C
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 0.9790 -2.1839 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 -1.9930 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -0.7950 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -0.6223 0.9277 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1429 0.5897 1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6689 0.6554 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 1.9216 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2409 -1.8306 1.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 8 1 1 4 5 1 0 6 5 1 0 7 5 1 0 M END
12,040
-0.839827
0.784265
0.963742
-7.036864
1.951056
8.98792
-9,567.719748
8,669
CCSC(=S)N(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.6303 -4.2457 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -5.3614 1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 -5.2742 2.5808 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -4.1437 1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 -3.4905 0.2098 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 -3.8888 2.4156 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6261 -4.5049 3.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -3.0197 1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 6 1 0 4 3 1 0 5 4 2 0 6 7 1 0 8 6 1 0 M END
12,042
1.442349
-0.62106
2.881465
-5.638199
-0.595929
5.04227
-28,525.387521
8,670
O=C(O)/C=C(/Cl)C(=O)O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.1251 -0.0104 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 0.4431 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 0.9293 -2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 1.2969 -3.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 0.9257 -2.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 0.5106 -1.1022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -0.1842 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 0.0469 -0.5455 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 -0.6592 1.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 6 1 0 2 1 2 0 3 2 1 0 4 3 2 0 5 3 1 0 7 9 1 0 8 7 2 0 M END
12,043
1.753184
-1.999535
5.020441
-7.804225
-3.093934
4.710291
-24,906.982055
8,676
CCN(C#N)CC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.8784 -0.8843 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 -0.0118 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -0.8100 -1.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 -1.3932 -2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -0.3998 -3.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -0.5867 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3439 -0.4210 -1.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 3 0 M END
12,050
-4.807717
-0.245267
1.097963
-6.342974
1.205464
7.548438
-8,327.54509
8,678
CC[SiH](CC)CC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.7994 0.4458 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 0.2074 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -1.4341 -0.7519 Si 0 0 0 0 0 4 0 0 0 0 0 0 2.5476 -1.6498 -2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -3.0047 -3.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 -1.5254 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -0.4269 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 6 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 M END
12,052
0.179618
0.455883
-0.337234
-7.43415
1.782346
9.216496
-14,361.923802
8,679
CC(C)(O)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9389 0.3020 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 0.0640 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 1.1696 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -0.0274 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -1.2080 1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 -1.2818 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -0.1787 3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 1.0035 3.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 1.0763 2.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -1.2009 -0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 8 7 1 0 9 8 2 0 10 2 1 0 M END
12,053
-0.768895
0.994663
-1.003833
-6.383791
0.157826
6.541617
-11,575.822791
8,681
NC(=O)CNc1cc[c]cc1.[O][As](O)O
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 -0.2641 1.0234 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 0.9807 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 -0.0963 -0.0489 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8007 -1.1335 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -1.0966 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 -0.0210 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 -0.0104 -0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 0.8973 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5111 0.3867 -2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 -0.7081 -1.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 1.2295 -2.8191 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -0.2105 0.3085 As 0 0 0 0 0 3 0 0 0 0 0 0 4.0685 -1.6066 0.9326 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1563 0.3648 -1.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 1.1869 1.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 9 10 2 0 11 9 1 0 12 13 1 0 12 15 1 0 14 12 1 0 M RAD 2 3 2 13 2 M END
12,055
-5.007557
4.983293
-2.817997
-5.73616
-0.530622
5.205538
-80,477.750265
8,683
[O][S@@H](O)c1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4211 -0.1053 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 1.0421 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 1.0547 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -0.0931 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 -1.2396 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 -1.2432 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1395 -0.0753 0.5142 S 0 0 1 0 0 0 0 0 0 0 0 0 3.5037 -1.4933 0.8027 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5674 0.3406 -1.0626 O 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 7 9 1 6 7 8 1 0 M RAD 1 8 2 M END
12,057
-3.573351
0.962946
-1.24787
-6.830058
-1.134715
5.695343
-21,247.394412
8,685
CC(C)c1cccc(O)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.6857 -0.5532 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.0245 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -0.9759 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 1.4035 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 2.4467 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 3.7674 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 4.0653 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 3.0294 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 1.7110 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 4.8076 1.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 4 5 2 0 6 5 1 0 6 10 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 4 1 0 M END
12,059
-0.83182
-1.154496
0.692722
-5.839563
0.136057
5.97562
-11,575.984955
8,686
Nc1cc(N)cc(C(=O)O)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7417 1.1938 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6559 1.1964 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 0.0044 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -1.2221 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -1.2256 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 -0.0284 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8247 -0.0536 0.2114 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 -2.4198 -0.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 2.4744 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 2.5891 -0.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 3.5467 0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 6 7 1 0 8 4 1 0 9 2 1 0 9 11 1 0 10 9 2 0 M END
12,062
-4.245842
-4.076604
1.280379
-5.605545
-0.949677
4.655868
-14,463.372388
8,689
O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6949 1.2066 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 1.1817 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -0.0092 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -1.1979 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -1.2275 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 0.0047 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 0.0010 -0.2122 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -2.3623 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -2.7329 0.1935 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 2.4505 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 3.4887 -0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 2.3961 0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 10 1 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 6 1 0 8 5 1 0 10 12 1 0 11 10 2 0 M CHG 2 10 1 12 -1 M END
12,066
-0.520592
-3.651497
0.09342
-7.259998
-2.696648
4.563349
-38,943.649255
8,693
COC(=O)c1cccc(Br)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1779 -0.0514 2.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 0.0514 2.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 -0.1742 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -0.4461 0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -0.0503 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 0.2645 2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7391 0.3659 2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 0.1630 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7080 -0.1501 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 -0.2575 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7238 0.7954 4.0309 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 1 0 3 2 1 0 4 3 2 0 5 6 2 0 7 6 1 0 7 11 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 5 1 0 M END
12,070
-0.331053
-0.004539
0.066603
-6.865432
-1.526559
5.338874
-82,543.255582
8,695
Cc1ccc(C(=O)O)cc1C
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9492 -0.0251 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 -0.0186 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 1.1929 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 1.1544 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -0.0521 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 -1.2489 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 -1.2216 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 -0.1294 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3162 -1.1298 -0.9334 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4433 1.0064 -0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 2.5123 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 8 5 1 0 8 10 1 0 9 8 2 0 11 3 1 0 M END
12,073
-4.796501
2.556579
1.427683
-6.805567
-1.21907
5.586497
-13,590.648356
8,697
Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 0.9820 -0.0967 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 0.0016 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 1.1989 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 1.2259 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2768 0.0393 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -1.1515 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -1.1829 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3068 -2.4311 -0.4289 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 -2.3737 -0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 -3.4685 -0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 2.5180 -0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 2.5863 0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 3.4754 -0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 11 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 6 1 0 8 10 1 0 9 8 2 0 11 12 1 0 13 11 2 0 M CHG 4 8 1 10 -1 11 1 12 -1 M END
12,075
-0.852491
-0.034015
0.16573
-8.005589
-3.355164
4.650426
-18,519.010591
8,698
Nc1cc([N+](=O)[O-])ccc1C(=O)O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.2378 -0.0651 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 1.1037 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 1.1242 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 -0.0961 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -1.2894 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 -1.2489 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 -2.5197 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 -2.4673 0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 -3.5493 -0.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 -0.1421 -0.7705 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 2.3991 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 2.5535 -0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 3.4479 0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 6 1 1 0 7 8 1 0 9 7 2 0 10 4 1 0 11 3 1 0 11 13 1 0 12 11 2 0 M CHG 2 7 1 8 -1 M END
12,076
0.648705
1.047044
0.385727
-6.411002
-2.851753
3.559249
-18,521.986955
8,699
O=Cc1cccc(C(=O)O)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7508 1.1936 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 1.2953 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.1398 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 -1.1209 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 -1.2300 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 -0.0607 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 -2.5448 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 -2.6375 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 -3.6564 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 0.2374 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -0.7206 -0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 10 3 1 0 11 10 2 0 M END
12,077
1.022776
3.99711
1.092223
-7.420545
-2.277593
5.142952
-14,534.526081
8,700
O=[N+]([O-])c1cccc(CCl)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7873 1.1465 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 1.1793 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 -0.0065 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -1.2320 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -1.2434 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -0.0735 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 -2.5416 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -3.5603 -0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 -2.5271 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 0.0352 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 0.3051 -1.9054 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 7 9 1 0 8 7 2 0 10 3 1 0 11 10 1 0 M CHG 2 7 1 9 -1 M END
12,078
1.083369
3.660016
1.837746
-7.670889
-2.615014
5.055875
-25,460.61066
8,701
N#Cc1cccc([N+](=O)[O-])c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7813 1.1610 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 1.2450 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 0.0752 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -1.1787 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -1.2259 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 -0.0799 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 -2.5428 -0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 -3.5370 -0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 -2.5582 -0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 0.1640 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 0.2436 -0.2736 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 5 1 0 7 9 1 0 8 7 2 0 10 3 1 0 11 10 3 0 M CHG 2 7 1 9 -1 M END
12,079
-2.300014
3.560965
0.382429
-8.008311
-2.982368
5.025943
-14,394.515901
8,702
CCOC(OCC)C(Cl)Cl
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 4.7303 -3.6096 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0642 -2.1319 -2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9345 -1.8011 -0.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3538 -0.4659 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8519 -0.2191 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6553 1.3807 0.6559 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4768 -0.3438 1.6678 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3104 -0.1760 -1.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5192 -0.9516 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2330 -0.7161 -3.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 4 1 0 10 9 1 0 M END
12,080
0.366365
-2.04864
-2.031644
-7.515785
-0.182316
7.333468
-35,556.791033
8,703
COC(=O)c1ccc(Br)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4905 1.9062 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 1.8241 1.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 0.5698 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -0.4273 1.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 0.5569 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6748 1.7298 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0627 1.6609 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6769 0.4096 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.7710 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 -0.6887 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5869 0.3112 0.7229 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 5 3 1 0 6 5 2 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 5 1 0 11 8 1 0 M END
12,081
-0.988979
1.727614
0.091315
-6.911692
-1.515674
5.396018
-82,543.271455
8,704
COC(=O)c1ccc(N)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2137 -0.7378 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -0.6614 0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 -0.7023 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 -0.7952 -1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 -0.6218 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -0.5148 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 -0.4385 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4872 -0.4692 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7463 -0.5778 -2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 -0.6531 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8748 -0.4473 -0.8401 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 1 0 3 2 1 0 4 3 2 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 8 1 0 M END
12,082
2.987905
1.2755
1.489869
-5.730718
-0.702054
5.028664
-14,027.066159
8,706
NC(=O)c1ccc(Cl)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7454 1.1134 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 1.2274 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 0.0705 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -1.1898 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 -1.2870 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 -0.1388 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -0.1708 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5141 0.7697 -0.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4747 -1.3282 0.2705 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 0.2026 0.1052 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 10 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 9 1 0 8 7 2 0 M END
12,084
-0.31273
-2.542936
1.934425
-6.870875
-1.297983
5.572892
-23,416.670134
8,709
O=Cc1ccc(C(=O)O)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9691 1.2241 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 1.3521 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 0.2092 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 -1.0634 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -1.1910 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -0.0506 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0305 -0.1902 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8062 0.7448 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 0.2815 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 -0.6206 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 1.4309 -0.6056 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 6 7 1 0 7 8 2 0 9 3 1 0 9 10 2 0 11 9 1 0 M END
12,088
-1.403728
0.331565
-1.121268
-7.412381
-2.544265
4.868117
-14,534.49104
8,713
CN(C)c1ccc(C(=O)O)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.0455 -1.5069 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 -0.1900 0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -0.0753 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 0.9179 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 2.1977 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 3.3101 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 3.2130 1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0477 1.9409 1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 0.8212 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 4.3637 2.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1874 4.2478 3.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 5.6147 2.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 9 2 0 5 4 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 9 8 1 0 10 11 2 0 12 10 1 0 M END
12,092
-4.794139
-4.399007
-3.769274
-5.586497
-0.780967
4.805531
-15,096.375571
8,715
CC(=O)OCc1ccc([N+](=O)[O-])cc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 7.7691 -0.1480 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 -0.3854 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5459 -1.4063 1.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9096 0.7122 0.8768 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 0.6235 1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 1.0861 3.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 2.4311 3.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 2.8766 4.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 1.9532 5.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 0.6093 5.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 0.1815 4.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 2.4128 7.0537 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 3.6046 7.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9808 1.5782 7.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 12 1 0 10 9 1 0 11 10 2 0 12 13 1 0 12 14 2 0 M CHG 2 12 1 13 -1 M END
12,094
-1.273552
0.024536
-4.79254
-7.570207
-2.506169
5.064039
-19,155.25377
8,716
O=C(O)CNc1ccc([N+](=O)[O-])cc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.1094 1.5546 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 1.5360 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 0.3770 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 -0.7577 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -0.7384 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 0.4214 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.4618 0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -0.4440 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 -1.7757 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 -2.7379 -0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 -1.7621 1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 0.3555 0.4963 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2008 1.3765 0.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 -0.6807 0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 12 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 9 1 0 8 7 1 0 9 11 1 0 10 9 2 0 12 13 1 0 14 12 2 0 M CHG 2 12 1 13 -1 M END
12,095
-4.226022
4.605456
-0.442014
-6.81101
-2.378275
4.432735
-19,591.549362
8,717
CCCC(CC)CC
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.7396 -3.5987 1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 -3.0897 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -2.0300 2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0080 -1.3825 1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 -0.1992 2.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 0.6477 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1437 -2.4001 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6761 -3.1522 2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 5 1 0 7 4 1 0 7 8 1 0 M END
12,096
0.011852
0.003109
-0.051477
-8.035522
2.10344
10.138962
-8,590.84057
8,718
Cc1ccc(C=O)o1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0150 -0.1673 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.0025 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 1.0971 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 0.6035 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 -0.7674 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 -1.1381 -0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 -1.7917 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3899 -2.9934 -0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 2 0 6 2 1 0 6 5 1 0 7 5 1 0 8 7 2 0 M END
12,097
-1.524875
4.083944
0.098417
-6.457262
-1.512953
4.944309
-10,413.013413
8,721
CCc1cccc(O)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1382 0.3149 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 -0.0862 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -1.3307 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 -1.2297 -2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 -2.3746 -2.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 -3.6425 -2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -3.7446 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 -2.6027 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2356 -2.3138 -4.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 8 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 9 5 1 0 M END
12,101
-0.204912
1.551307
0.223204
-5.858611
0.084355
5.942966
-10,506.221898
8,722
Cc1cccc(CCl)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9455 -0.0640 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 -0.0463 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 1.1614 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 1.1970 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2627 -0.0054 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 -1.2164 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 -1.2357 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2593 2.5072 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 3.2269 1.3015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 8 4 1 0 8 9 1 0 M END
12,102
-1.264602
-1.427796
-1.836743
-6.666789
-0.704775
5.962014
-20,965.784198
8,723
ClCc1cccc(Cl)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7922 1.1784 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 1.2392 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 0.0627 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -1.1762 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -1.2204 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 -0.0535 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 -2.7814 -0.0157 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8565 0.1216 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 0.1646 1.5293 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 8 3 1 0 8 9 1 0 M END
12,103
-0.513277
1.574538
-1.861982
-6.919855
-1.091177
5.828679
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8,725
Cc1cccc(C=O)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8953 -0.0499 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 -0.0827 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 1.1016 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 1.0812 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -0.1336 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -1.3252 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 -1.2921 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 -2.6175 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 -3.7055 -0.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 6 1 0 9 8 2 0 M END
12,105
-0.341953
3.290962
0.314416
-6.881759
-1.640847
5.240913
-10,473.436554
8,727
CCC(=O)Nc1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9040 0.3282 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 -0.1438 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 0.0607 1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 0.4765 2.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 -0.2756 2.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7602 -0.2368 3.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 0.1879 4.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 0.1922 5.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3114 -0.2169 5.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8697 -0.6377 4.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 -0.6485 3.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 8 2 0 10 9 1 0 11 6 1 0 11 10 2 0 M END
12,107
1.974524
-1.116248
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-5.907592
-0.217691
5.689901
-13,050.027709
8,729
Cc1ccc(Nc2ccccc2)cc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.5401 0.5593 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 0.3925 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 1.4437 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 1.2814 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 0.0542 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0202 -0.9987 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 -0.8234 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2626 -0.0426 0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 -1.1678 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -1.0913 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2781 -2.1656 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8478 -3.3480 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5341 -3.4272 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6560 -2.3527 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 8 1 0 5 6 2 0 6 7 1 0 9 8 1 0 9 10 2 0 11 10 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 M END
12,109
0.004913
0.870944
0.070316
-4.979683
-0.068028
4.911655
-15,183.11943
8,730
O=[N+]([O-])c1ccc(Oc2ccccc2)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 1.1312 0.1089 -2.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -0.4820 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9313 -1.0150 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 -0.9444 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 -0.3507 -2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 0.1728 -3.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 -1.4021 -0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 -2.5452 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1057 -2.8031 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8456 -3.9491 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4235 -4.8337 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2735 -4.5902 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 -3.4410 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2107 -6.0403 -1.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2188 -6.2197 -0.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8240 -6.8084 -2.2022 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 7 1 0 5 4 1 0 6 1 1 0 6 5 2 0 8 7 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 8 1 0 14 11 1 0 14 15 1 0 16 14 2 0 M CHG 2 14 1 15 -1 M END
12,110
-3.879547
4.44318
-0.246016
-6.734818
-2.195959
4.538859
-20,218.505284
8,731
Oc1ccc(Cc2ccc(O)cc2)cc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.5069 1.0028 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 0.9693 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 0.3280 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 -0.2750 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -0.2328 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0631 0.4009 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 0.4191 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 1.8032 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 2.8046 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 4.0668 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 4.3555 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8771 3.3729 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 2.1150 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0123 5.5771 -0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 0.2634 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 15 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 7 1 0 8 13 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 14 1 0 11 12 1 0 12 13 2 0 M END
12,111
0.684741
1.052595
0.193035
-5.64092
-0.076192
5.564728
-17,770.314688
8,734
[O][SH](Cc1ccccc1)Cc1ccccc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4733 1.5590 1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 1.7038 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 1.4928 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 1.1314 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 0.9787 1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 1.1947 2.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 0.8898 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -0.7099 -1.0581 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -0.4587 -2.3661 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3876 -0.6435 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2703 -0.8930 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0127 0.1461 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8189 -0.0873 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8896 -1.3648 1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -2.4072 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3504 -2.1731 0.2994 C 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 8 7 1 0 9 8 1 0 10 8 1 0 10 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 14 1 0 16 15 2 0 M RAD 1 9 2 M END
12,116
2.559608
0.579206
2.8706
-5.942966
-0.636746
5.30622
-27,627.484055
8,737
CCNc1ccc(O)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3200 -0.3358 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 -0.2539 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 1.0646 -0.6512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 1.4187 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 2.7739 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 3.1601 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2916 2.1993 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9355 0.8507 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6266 0.4640 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5971 2.5201 -1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 4 1 0 10 7 1 0 M END
12,119
-1.975511
0.928415
-0.229533
-4.808252
0.187759
4.99601
-12,012.162281
8,738
CCOc1cccc(N)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.6861 -0.0975 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 0.1391 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 -1.1092 -1.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 -1.1641 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0211 -0.0641 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4019 -0.2636 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9426 -1.5138 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0876 -2.6178 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7050 -2.4298 -1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 -3.8953 -2.0745 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 2 0 6 5 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 4 1 0 10 8 1 0 M END
12,120
-0.03161
0.271506
-1.104895
-5.295336
0.440824
5.73616
-12,012.302459
8,739
Cc1cccc(CC(=O)O)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7442 -0.7807 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 -0.6145 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 0.6563 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 0.8329 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9503 -0.3035 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3890 -1.5788 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 -1.7326 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 2.2191 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.7758 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8039 3.8724 0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 1.9752 1.9468 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 4 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END
12,121
-2.628827
-4.127046
-1.877576
-6.770193
-0.64491
6.125283
-13,590.524211
8,740
O=C(O)Cc1cccc(O)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9841 1.1489 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 1.0514 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0287 -0.2079 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -1.3580 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -1.2531 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 0.0076 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 -2.3433 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 -0.3322 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 -0.3957 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 -0.9346 -1.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 0.2345 -2.5545 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 7 1 0 6 5 2 0 8 3 1 0 9 8 1 0 10 9 2 0 11 9 1 0 M END
12,122
-3.074651
0.355169
2.433891
-6.519848
-0.677563
5.842284
-14,567.372522
8,743
N#CCc1cccc([N+](=O)[O-])c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7058 1.0912 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 0.9325 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -0.3227 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 -1.4221 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 -1.2408 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 0.0021 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -2.4101 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -3.4961 -0.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 -2.2283 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -0.5428 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 0.6044 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1039 1.5206 1.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 10 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 7 2 0 10 11 1 0 11 12 3 0 M CHG 2 7 1 8 -1 M END
12,125
0.553301
0.796586
-0.3469
-7.766129
-2.699369
5.06676
-15,464.279734
8,744
CCOc1cccc(C(=O)O)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.1213 1.3625 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 1.8856 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 0.7865 0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 1.0061 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2835 2.2410 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 2.3431 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4938 1.2382 1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9384 -0.0042 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 -0.1145 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8703 -1.1730 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0558 -1.0587 0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 -2.4118 1.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 4 1 0 9 8 2 0 10 12 1 0 10 8 1 0 11 10 2 0 M END
12,126
-5.338598
3.034359
1.029946
-6.391954
-1.259887
5.132067
-15,637.102977
8,745
COc1ccc(C=O)cc1O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.5968 0.0396 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8394 0.0618 0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 -1.1057 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 -0.9597 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -2.0670 2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 -3.3218 2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 -3.4586 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 -2.3519 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 -4.4925 2.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 -5.6209 2.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 0.2592 1.6881 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 11 1 0 4 5 1 0 6 5 2 0 6 9 1 0 7 6 1 0 8 3 1 0 8 7 2 0 9 10 2 0 M END
12,127
-2.570045
3.846097
-2.332551
-5.991947
-1.401386
4.590561
-14,566.673955
8,746
CCOC(CCl)OCC
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 4.1216 -1.8695 -3.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 -1.4539 -2.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 -0.2032 -1.7779 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 0.5084 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -0.2583 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 -0.8729 1.3028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 0.9204 -1.5341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3966 1.9209 -2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7592 2.2366 -3.1342 C 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 1 0 7 4 1 0 8 7 1 0 9 8 1 0 M END
12,128
1.620424
0.707411
-1.723865
-7.371564
0.770082
8.141646
-23,050.796418
8,747
CCOC(CO)OCC
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.1115 -0.4051 -2.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 0.2534 -2.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 -0.3567 -1.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 0.2540 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3369 -0.4964 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6912 -1.8444 0.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1043 0.1624 -1.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3222 0.7948 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2011 0.8893 -2.6166 C 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 6 5 1 0 7 8 1 0 7 4 1 0 9 8 1 0 M END
12,129
-0.544149
2.137723
-0.81441
-6.794683
2.277593
9.072276
-12,591.023167
8,749
CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 9.8947 5.5783 9.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9273 4.3646 8.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5318 3.9614 7.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4962 2.7030 7.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2252 2.8339 5.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 3.7952 4.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3810 4.1216 4.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4232 4.2282 3.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9011 5.0471 2.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1446 6.5370 3.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4199 7.1015 4.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5522 8.5339 4.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6759 9.2555 3.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8450 8.7542 2.8318 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 10.7383 3.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 11.1864 5.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3081 12.6926 5.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6338 13.1545 6.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 14.6600 6.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5535 6.8010 3.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3354 6.8717 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9247 6.6908 0.9919 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7688 7.2118 2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7851 6.3414 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6952 4.8340 2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8420 4.4280 3.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1820 4.8180 4.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 2 0 6 5 1 0 8 6 1 0 9 10 1 0 9 8 1 0 10 20 1 0 10 11 1 0 11 12 1 0 13 15 1 0 13 12 1 0 14 13 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 23 1 0 21 20 1 0 22 21 2 0 24 25 1 0 24 23 1 0 25 26 1 0 26 27 1 0 M END
12,131
2.591585
0.181355
2.573227
-7.306257
0.100682
7.406939
-34,681.858135
8,751
CCCCCN(CCCCC)CCCCC
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 1.8423 2.2381 4.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 1.5399 3.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 2.3992 2.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 3.6511 2.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8433 3.3587 2.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 2.6035 1.3876 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 1.6899 1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7777 2.3268 2.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8474 1.3067 2.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8195 0.8107 1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1967 -0.0139 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 3.4487 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 2.6608 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 3.5403 -2.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9984 3.8765 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9017 4.7385 -2.0663 C 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 6 7 1 0 6 5 1 0 7 8 1 0 8 9 1 0 10 9 1 0 11 10 1 0 12 6 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 16 1 0 M END
12,133
0.624059
0.226458
-0.044515
-5.327989
1.700712
7.028701
-17,584.677556
8,753
NC(=O)/C=C/c1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7745 0.2116 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 1.2866 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 1.0962 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -0.1691 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 -1.2428 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -1.0539 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -0.3046 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2045 -1.4094 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6909 -1.3350 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 -0.3107 0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -2.5251 0.5308 N 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 7 8 2 0 9 8 1 0 9 11 1 0 10 9 2 0 M END
12,135
-2.156938
-2.595161
1.235615
-6.250455
-1.534722
4.715733
-13,016.693287
8,755
CNc1ccc([N][N]c2ccccc2)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.0042 -1.2867 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -0.1591 0.4441 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2436 -0.1798 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 0.8642 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 0.8965 -2.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3384 -0.1166 -3.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -1.1503 -3.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 -1.1932 -1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8259 -0.1851 -4.7460 N 0 0 0 0 0 2 0 0 0 0 0 0 5.5978 0.7582 -5.0858 N 0 0 0 0 0 2 0 0 0 0 0 0 6.0818 0.6746 -6.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7711 -0.3545 -7.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 -0.3292 -8.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 0.7135 -9.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4654 1.7359 -8.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9309 1.7161 -6.8148 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 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 9 6 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M RAD 2 9 2 10 2 M END
12,137
-1.067806
-0.504339
3.532366
-5.200096
-1.749692
3.450404
-18,161.604759
8,756
Nc1ccc(CCc2ccc(N)cc2)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4905 0.3383 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 0.6214 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 0.7731 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 0.6292 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 0.3460 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 0.1938 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.0769 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 1.2172 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0515 0.9458 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7761 0.7823 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1383 0.4935 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8333 0.3567 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1172 0.5193 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7551 0.8080 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2166 0.1296 -0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 1.1132 -0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 16 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 9 10 2 0 11 10 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 15 12 1 0 M END
12,138
0.488445
-2.297713
-0.003485
-5.121183
0.266672
5.387854
-17,759.11023
8,757
OC(COc1ccccc1)COc1ccccc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0424 -0.1033 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 -1.0192 -2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 -0.9888 -1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -0.0237 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 0.9018 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4801 0.8589 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 0.0992 -0.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 -0.8039 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3872 -0.4351 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 -0.5978 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 -2.0022 0.8593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7025 -2.4589 2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 -3.8506 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 -4.4078 3.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0766 -3.5894 4.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1071 -2.2069 4.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 -1.6308 3.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 -1.2059 -1.6172 O 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 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 16 15 1 0 17 16 2 0 18 9 1 0 M END
12,140
-0.166008
-0.370652
1.124232
-5.934803
-0.097961
5.836842
-21,956.166974
8,759
Cl/C=C/c1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4917 -0.0152 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 1.1981 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 1.2132 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 0.0192 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 -1.1968 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 -1.2120 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 0.1057 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -0.9194 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 -0.7065 -0.7281 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 2 0 9 8 1 0 M END
12,142
-2.013099
0.006882
0.237314
-6.114398
-1.151042
4.963357
-20,932.224713