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
4,696
O=C(O)c1cccc2ccccc12
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 2.4752 0.8988 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 -0.5109 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 -1.2963 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 -0.7137 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 0.7206 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 1.4966 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 1.3409 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 0.5887 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 -0.8195 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 -1.4689 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 -2.9673 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -3.6387 -0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 -3.5675 0.9546 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 10 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 11 1 0 11 13 1 0 12 11 2 0 M END
6,847
2.150803
4.37523
1.261075
-6.332089
-1.776903
4.555186
-15,631.61133
4,698
O=[N+]([O-])c1cccc2ccccc12
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 2.4335 0.8022 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -0.6082 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 -1.3693 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 -0.7518 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 0.6859 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 1.4318 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 1.3516 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 0.6497 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -0.7557 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -1.4306 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -2.9005 0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 -3.5695 -0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -3.3876 0.7498 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 4 2 0 5 7 1 0 6 5 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 9 2 0 11 13 1 0 12 11 2 0 M CHG 2 11 1 13 -1 M END
6,849
0.891061
4.581252
-0.159753
-6.468146
-2.468073
4.000074
-16,065.277503
4,699
Oc1ccc(Nc2ccc3[nH]c4ccccc4c3c2)cc1
RDKit 3D 21 24 0 0 0 0 0 0 0 0999 V2000 3.1805 1.2529 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 -0.0484 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -1.1603 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 -0.9403 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.3674 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 1.4662 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 0.2182 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7357 -1.1705 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -1.8493 -0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 -1.6560 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 -0.7364 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 0.6549 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 1.1285 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9809 1.4972 -0.2765 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 2.8867 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 3.5524 -1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 4.9291 -1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 5.6697 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 5.0149 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9838 3.6461 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 7.0251 -1.0263 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 1 1 0 7 13 2 0 7 5 1 0 8 9 1 0 8 7 1 0 9 4 1 0 10 8 2 0 11 10 1 0 11 12 2 0 12 13 1 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 18 1 0 M END
6,852
0.375155
-2.085412
-0.605145
-4.560628
-0.655794
3.904834
-23,921.109412
4,700
c1ccc2c(c1)Cc1ccccc1-2
RDKit 3D 13 15 0 0 0 0 0 0 0 0999 V2000 -0.0000 1.8396 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 0.8935 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 1.1790 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 0.1214 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 -1.2051 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -1.4976 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 -0.4435 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -0.4435 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -1.4975 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -1.2048 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 0.1217 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 1.1793 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 0.8936 0.0018 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 6 5 1 0 6 7 2 0 7 2 1 0 8 7 1 0 8 13 2 0 9 8 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 1 1 0 M END
6,853
-0.000009
0.482749
0.001293
-5.755208
-0.712938
5.04227
-13,644.416251
4,701
c1ccc2c(c1)[nH]c1ccccc12
RDKit 3D 13 15 0 0 0 0 0 0 0 0999 V2000 3.0471 1.1223 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 -0.2311 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 -1.2499 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 -0.8808 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 0.4808 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 1.4834 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 0.4847 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 1.4926 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 1.1388 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 -0.2125 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -1.2364 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -0.8746 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.6759 0.0639 N 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 13 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 12 2 0 8 9 2 0 8 7 1 0 9 10 1 0 10 11 2 0 12 11 1 0 12 13 1 0 M END
6,854
-0.00453
-1.654662
0.036879
-5.442277
-0.64491
4.797367
-14,081.095525
4,703
Brc1ccc2oc3ccccc3c2c1
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 3.0821 1.0908 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -0.2737 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -1.2651 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -0.8336 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 0.5253 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 1.5022 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 0.5296 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.8263 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 -1.6588 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 -1.2418 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 -0.2484 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 1.1060 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 1.5199 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 2.4367 -0.0002 Br 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 13 2 0 7 5 1 0 8 10 2 0 8 7 1 0 8 9 1 0 9 4 1 0 10 11 1 0 11 12 2 0 13 12 1 0 14 12 1 0 M END
6,856
1.843081
-0.659165
-0.000445
-6.206917
-1.235397
4.97152
-84,643.984096
4,704
CCCCc1cc2ccccc2c(OCCN(C)C)n1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 3.2822 1.9874 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 2.0065 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 2.0071 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 1.9927 2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 3.2559 3.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 4.2962 3.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 5.4768 4.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 6.5911 4.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 7.7059 5.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 7.7598 5.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 6.6919 4.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 5.5402 4.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 4.3864 3.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 3.3092 3.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6976 4.4574 3.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3977 3.3237 3.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8789 3.6928 3.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7197 2.5892 2.5799 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6647 2.4041 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0984 2.7435 3.0266 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 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 9 2 0 11 10 1 0 12 7 1 0 12 11 2 0 13 12 1 0 14 5 1 0 14 13 2 0 15 13 1 0 16 17 1 0 16 15 1 0 18 20 1 0 18 17 1 0 19 18 1 0 M END
6,857
0.33066
0.761403
-0.067444
-5.608266
-0.971446
4.63682
-23,048.108076
4,707
O=C(O)Cc1cccc2ccccc12
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 2.6966 1.2371 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 -0.1653 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -0.8990 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -0.2668 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 1.1575 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 1.8813 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 1.8155 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 1.1024 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 -0.3043 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -0.9937 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -2.4976 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -2.9842 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0961 -3.9849 2.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -2.2327 2.9075 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 10 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END
6,862
-1.307229
3.730708
-2.347834
-6.176984
-1.455809
4.721175
-16,701.453094
4,710
Cc1cc(=O)oc2cc(N(C)C)ccc12
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 0.8874 0.2395 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3883 0.1972 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 1.3433 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5658 1.3552 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 2.3336 0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1895 0.1034 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -1.0648 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 -1.0728 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 -2.3367 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -3.5131 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6046 -3.4911 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -2.2332 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -4.6591 0.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7768 -4.6049 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 -5.9450 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 0 2 3 2 0 3 4 1 0 4 6 1 0 4 5 2 0 7 12 1 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 13 1 0 11 12 2 0 13 15 1 0 13 14 1 0 M END
6,867
-2.337556
-6.467902
-0.126918
-5.347037
-1.265329
4.081708
-18,240.186945
4,711
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
RDKit 3D 24 26 0 0 1 0 0 0 0 0999 V2000 2.9093 -2.4577 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 -1.8817 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 -1.9581 -1.1559 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0892 -0.7029 -1.7487 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 0.5203 -0.9323 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3299 -0.0352 0.8148 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 1.0336 -1.5006 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7317 -0.4123 -2.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 -1.1102 -2.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 1.5292 -0.6122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 2.7086 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 3.4201 -1.8227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 3.1107 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 2.1751 1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 2.3738 2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 1.4233 3.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 1.5386 4.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 2.5975 4.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 3.5385 3.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5847 3.4373 2.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 -2.2965 -1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 -3.2380 -1.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4652 -1.4969 -2.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 -2.5668 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 6 1 0 2 24 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 1 7 5 1 0 7 10 1 1 8 4 1 0 8 7 1 0 9 8 2 0 11 10 1 0 11 13 1 0 12 11 2 0 13 14 1 0 14 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 18 1 0 20 19 2 0 21 22 2 0 3 21 1 1 23 21 1 0 M END
6,869
-2.442422
1.312742
3.164697
-6.375628
-0.95512
5.420508
-40,935.327511
4,712
CC(=O)N[C]1C(=O)N(C)C2=CS[SH]=C12
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.7143 -4.1360 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -4.0938 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -5.1007 0.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -2.8654 0.2197 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1576 -2.5893 0.3308 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2660 -3.3355 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4209 -2.4442 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6493 -2.9504 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7356 -4.6720 1.1361 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 -5.0118 0.9466 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9695 -1.1652 0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5782 -1.1916 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8586 -0.2330 -0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7736 0.0313 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 5 4 1 0 5 6 1 0 6 10 2 0 7 6 1 0 7 8 2 0 8 9 1 0 10 9 1 0 11 7 1 0 12 11 1 0 12 5 1 0 13 12 2 0 14 11 1 0 M RAD 1 5 2 M END
6,870
0.638154
1.749696
-0.249089
-5.183769
-1.665337
3.518432
-37,171.109598
4,713
CCOC=C(C(=O)OCC)C(=O)OCC
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 1.2793 -0.9637 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 -0.8761 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 0.3743 -0.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 0.6859 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 1.7949 -1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 2.7378 -2.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 2.3973 -2.8105 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 4.0251 -2.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 5.0309 -2.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 5.3053 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 1.9669 -2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7605 1.3029 -1.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 2.9127 -3.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.1457 -3.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8936 2.1833 -4.6051 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 2 0 6 8 1 0 6 5 1 0 7 6 2 0 9 8 1 0 9 10 1 0 11 5 1 0 11 12 2 0 13 11 1 0 14 13 1 0 15 14 1 0 M END
6,871
-0.365036
-0.583625
1.152086
-6.465425
-0.957841
5.507584
-20,866.269657
4,714
O=C(Nc1ccccc1)c1ccccc1O
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0133 0.5145 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 -0.4371 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 -0.6630 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 0.0825 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 1.0416 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 1.2541 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 -0.0627 -0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 -0.9153 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.7091 1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 -0.8479 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2983 -1.7371 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6026 -1.7997 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9931 -0.9541 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0764 -0.0603 -2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 -0.0036 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 0.8856 -2.0721 O 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 7 8 1 0 8 9 2 0 10 11 2 0 10 8 1 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 10 1 0 16 15 1 0 M END
6,872
2.429088
2.532753
-3.65049
-5.708949
-1.137436
4.571513
-19,244.51958
4,715
CC(C)COC(=O)c1ccccc1O
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.9960 0.4841 -4.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 0.4540 -3.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8759 1.8531 -3.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 -0.1804 -2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 -0.2775 -1.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 -1.3897 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -2.3151 -2.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0867 -1.4010 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7311 -2.6425 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8697 -2.8046 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3989 -1.6965 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7904 -0.4520 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6370 -0.2865 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 0.9422 -0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 6 5 1 0 6 8 1 0 7 6 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 12 11 1 0 13 12 2 0 14 13 1 0 M END
6,873
1.502412
2.136107
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5.249076
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4,716
CC(C)CCOC(=O)c1ccccc1O
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7442 -1.7854 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -1.7965 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9244 -1.5700 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -0.7598 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 -0.8069 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 -2.1108 1.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -2.3174 3.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 -1.4550 3.7793 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -3.7014 3.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9622 -3.8833 4.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 -5.1152 5.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 -6.2110 4.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 -6.0634 3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9681 -4.8197 2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 -4.6948 1.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 9 1 0 7 8 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 15 14 1 0 M END
6,874
0.669614
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4,717
Nc1ccccc1C(=O)OCC[C@@H]1CCCCN1
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 0.4643 1.4925 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 1.2929 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -0.0250 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 -1.1326 0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -1.0308 -0.2374 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2437 0.2628 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 -2.2983 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 -2.3912 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -3.6015 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3652 -4.7182 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -4.7056 -1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9806 -5.9022 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -5.8185 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 -6.9221 2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0921 -8.1538 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 -8.2685 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 -7.1535 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 -7.2914 -1.6224 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 4 1 0 3 2 1 0 5 4 1 0 5 7 1 1 5 6 1 0 8 7 1 0 8 9 1 0 10 12 1 0 10 9 1 0 11 10 2 0 12 13 2 0 13 14 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 M END
6,875
-0.580017
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4.514369
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4,719
CCOC(=O)c1ccccc1N
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.3134 1.7883 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 1.2859 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 0.3336 -1.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -0.9577 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 -1.3082 -0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 -1.8505 -2.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 -1.3292 -3.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 -2.1381 -4.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 -3.5129 -4.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 -4.0574 -3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 -3.2508 -2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 -3.8290 -1.1819 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 2 0 6 11 2 0 6 4 1 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 11 1 0 11 12 1 0 M END
6,877
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4,721
Nc1ccccc1C(=O)OC/C=C/c1ccccc1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.9936 1.5217 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 0.7489 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.4906 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 0.9958 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 1.7745 2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 2.0346 2.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 0.7520 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 -0.0183 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 -0.1737 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 -1.5424 -0.5958 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6901 -1.8638 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8360 -1.0279 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0562 -3.2887 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 -4.1779 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -5.5274 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6748 -6.0168 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9658 -5.1690 1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 -3.7871 1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0175 -2.9699 2.9453 N 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 2 0 9 10 1 0 9 8 1 0 10 11 1 0 11 13 1 0 11 12 2 0 13 18 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 18 17 1 0 18 19 1 0 M END
6,881
-0.958437
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0.647265
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4.410966
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4,722
O=[N+]([O-])c1cc([N+](=O)[O-])c2onnc2c1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -2.1222 0.6913 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -0.7097 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 -1.4344 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -0.6795 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 0.7321 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 1.4226 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 2.8890 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 3.4055 -0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 3.4862 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 1.1589 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 -0.1253 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -1.0847 0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -1.4458 -0.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 -0.7835 -0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 -2.6730 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 12 1 0 5 10 1 0 6 7 1 0 6 5 1 0 7 9 1 0 8 7 2 0 10 11 1 0 12 11 2 0 13 2 1 0 14 13 1 0 15 13 2 0 M CHG 4 7 1 9 -1 13 1 14 -1 M END
6,882
0.716572
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0.003138
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4.879001
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4,723
O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.7007 0.4794 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 -0.8637 0.4383 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1008 -0.9596 -0.6631 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2995 0.1592 -1.6641 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5321 0.7149 -1.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 1.1586 -1.5801 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6139 0.7479 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 -0.6583 -0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 0.8901 -2.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 1.8610 -3.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 2.7961 -2.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 1.6077 -4.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -0.7810 1.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 -1.9900 2.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 -1.8630 3.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -2.9635 1.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 13 1 1 3 8 1 1 3 2 1 0 4 6 1 0 4 5 1 1 4 3 1 0 5 1 1 0 6 7 1 0 7 8 1 0 6 9 1 6 10 9 1 0 10 11 1 0 12 10 2 0 13 14 1 0 14 15 1 0 16 14 2 0 M CHG 4 10 1 11 -1 14 1 15 -1 M END
6,883
3.261862
0.639686
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5.66541
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4,727
Cc1cc(OC(=O)N(C)C)n(-c2ccccc2)n1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2421 0.9333 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 1.0695 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 2.1986 0.6322 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6508 2.0012 0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 0.7431 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 0.1090 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 0.3785 -0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3596 -0.8646 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4918 -1.6417 -1.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7022 -1.0680 -1.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7346 -0.1365 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1660 -2.3043 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6022 3.0238 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6600 3.2665 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5724 4.2843 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4263 5.0743 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 4.8412 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 3.8180 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 13 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 2 1 0 7 5 1 0 8 7 1 0 9 8 2 0 10 8 1 0 10 11 1 0 12 10 1 0 13 18 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 18 17 1 0 M END
6,888
4.077338
-0.405243
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5.52119
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4,729
CN(C)Cc1c[nH]c2ccccc12
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 3.1960 -3.2538 -2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 -2.4877 -0.8356 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -2.5992 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 -2.8700 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5447 -2.4112 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -1.2680 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2044 -1.1544 -1.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8283 -2.2329 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1845 -2.5630 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5184 -3.7344 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -4.5581 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1791 -4.2256 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8066 -3.0486 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 13 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 M END
6,890
-0.157408
1.332896
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5.200096
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4,735
Cc1cccc(Cl)c1N
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9139 -0.0722 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 -0.0613 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 -1.2896 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -1.2401 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 -0.0388 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 1.1621 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 1.1368 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -2.7564 0.1449 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -2.4946 -0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 8 1 0 4 5 2 0 6 5 1 0 7 6 2 0 9 3 1 0 M END
6,897
-1.994485
0.39858
0.876912
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5.589218
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4,736
Cc1cccc(Cl)c1O
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9785 -0.0229 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 -0.0020 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -1.2150 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -1.1933 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 0.0130 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 1.2154 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 1.1992 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -2.7078 0.3432 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -2.4287 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 6 5 1 0 7 6 2 0 9 3 1 0 M END
6,898
-2.614467
2.15467
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5.88038
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4,737
Oc1c(Cl)cccc1Cl
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.2112 -0.6989 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 -1.4085 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 -0.7102 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 0.6929 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 1.3804 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 0.6953 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 3.1283 -0.1258 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 1.4001 -0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 -1.5886 -0.0164 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 9 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 4 1 0 M END
6,899
-0.675249
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0.081201
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5.793304
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4,740
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 0.5092 -1.8466 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 -1.7222 -2.2879 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5979 -0.2453 -2.7358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4050 -0.0640 -4.2598 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0465 -0.2696 -4.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 -1.3085 -4.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7651 0.8497 -5.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 0.4936 -5.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 1.2324 -4.6589 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 0.3272 -2.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 -2.3840 -2.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -1.0346 -0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 1 1 0 3 10 1 6 3 2 1 0 4 3 1 0 5 6 2 0 5 4 1 0 7 5 1 0 8 7 1 0 4 9 1 1 2 11 1 1 M END
6,904
1.912733
0.066814
5.219416
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6.239571
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4,742
Cc1c(Br)c(Br)c(Br)c(Br)c1Br
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9980 -0.0724 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -0.0051 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 1.2085 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 1.2435 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 0.0406 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 -1.1874 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -1.1927 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -2.8577 -0.0699 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6362 -2.8241 -0.0785 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2533 0.0653 -0.0840 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 2.9073 -0.0812 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 2.8606 -0.0732 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 12 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 7 8 1 0 9 6 1 0 10 5 1 0 11 4 1 0 M END
6,906
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0.004123
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4.835463
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4,743
Cl[C@H]1[C@@H](Br)[C@H](Br)[C@H](Br)[C@H](Br)[C@@H]1Br
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.7055 1.2003 -0.2376 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7497 1.2239 0.2644 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4842 -0.0617 -0.1326 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7936 -1.3094 0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6847 -1.3122 0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4832 -0.0252 0.2788 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0344 0.3461 2.1530 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 -2.9244 0.6125 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -1.4826 2.4276 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.4133 -0.0513 0.2785 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 2.8821 -0.3453 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 1.1787 -2.0695 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 3 10 1 1 3 4 1 0 4 9 1 1 5 6 1 0 5 4 1 0 5 8 1 1 6 7 1 1 2 11 1 6 1 12 1 6 M END
6,907
1.092024
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5.559286
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4,748
OC[C@@H](O)[C@H](O)[C@@H](O)CO
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 0.5862 0.4688 3.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 1.3914 2.7359 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7458 2.7925 2.7670 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4955 3.5460 1.4497 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9421 5.0019 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 5.5938 0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 3.5052 1.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 3.5119 3.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 1.5320 2.9471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 -0.7615 3.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 9 1 1 2 1 1 0 3 8 1 1 4 5 1 0 4 3 1 0 6 5 1 0 4 7 1 1 10 1 1 0 M END
6,912
0.256419
3.731331
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1.281656
8.070897
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4,749
Cc1cc(C)c(N)c(C)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0211 -0.0801 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -0.0402 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 1.1690 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 1.2277 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 0.0240 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 -1.2142 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 -1.2193 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 -2.5077 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 0.0535 -0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3411 2.5552 -0.0741 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 6 1 0 9 5 1 0 10 4 1 0 M END
6,913
1.218868
-0.005493
1.012944
-5.088529
0.473478
5.562007
-11,035.696964
4,751
CCC(CC)C(=O)O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 3.1951 -1.2570 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 -0.0822 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 1.2983 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 2.4386 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 3.8392 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 1.2903 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 1.4788 0.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 1.0052 -1.4795 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 5 4 1 0 6 3 1 0 6 7 2 0 8 6 1 0 M END
6,915
-3.720037
-0.573621
-1.405732
-7.262719
0.26395
7.526669
-10,512.525644
4,753
C=CN1CCCC1=O
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 2.0662 -1.0265 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -0.0053 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -0.0601 -1.4683 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 1.1455 -2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 0.7295 -3.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 -0.7860 -3.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 -1.2075 -2.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 -2.3440 -1.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 8 2 0 7 3 1 0 M END
6,917
0.938415
3.68576
-1.1888
-5.872217
-0.027211
5.845006
-9,905.656665
4,755
O=C(O)c1ccco1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.2179 0.0073 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 1.0631 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 0.6360 0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 -0.7329 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 -1.1598 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 -1.4590 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 -2.6599 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 -0.6888 0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 6 1 0 4 3 1 0 5 1 1 0 5 4 2 0 6 8 1 0 7 6 2 0 M END
6,919
-3.243625
3.897856
0.097998
-6.922576
-1.36329
5.559286
-11,390.401743
4,756
CC(=O)c1cccs1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 2.7312 1.5104 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 0.0414 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 -0.3637 -0.7252 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 -0.8849 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9812 -0.6422 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 -1.8135 2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7257 -2.9333 2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 -2.5818 0.9350 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 6 2 0 8 4 1 0 8 7 1 0 M END
6,920
2.562694
0.624725
2.549714
-6.71577
-1.687106
5.028664
-19,201.803672
4,757
FC(F)(F)c1ccccc1Cl
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5986 -1.2432 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 -0.1041 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 1.1343 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 1.2322 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 0.0944 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 -1.1388 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 0.1623 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 0.9713 0.7730 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -1.0575 0.0012 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 0.6194 -1.3712 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 2.8185 -0.5407 Cl 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 7 8 1 0 10 7 1 0 11 4 1 0 M END
6,921
-3.053624
-1.542385
0.391266
-7.107614
-1.055802
6.051812
-27,997.145115
4,758
Nc1ccccc1C(F)(F)F
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6522 -1.2082 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 -0.0552 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 1.1563 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 1.2580 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 0.0852 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -1.1254 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 0.1281 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3557 1.1058 -1.0355 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 0.4074 1.0165 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 -1.0295 -0.6152 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 2.4685 0.4213 N 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 11 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 9 1 0 8 7 1 0 10 7 1 0 M END
6,922
-2.040158
1.385763
-0.601186
-5.809631
-0.465315
5.344316
-16,997.352888
4,759
CC(C)(C)c1ccccc1O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8884 0.1585 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 0.0051 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -1.3841 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 0.0329 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 1.1407 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 0.8860 2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 1.8972 2.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 3.2266 2.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 3.5229 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 2.5024 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 2.8199 -0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 5 1 0 4 2 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 8 1 0 10 5 1 0 10 9 2 0 11 10 1 0 M END
6,923
0.092049
1.340225
0.045397
-5.858611
0.125172
5.983784
-12,645.611311
4,762
Nc1ccccc1S(=O)(=O)O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6008 -1.2553 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 -0.1553 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 1.0779 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 1.2144 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 0.1111 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -1.1289 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 0.2160 -0.7775 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 2.8315 0.2689 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 3.6938 1.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 2.7499 0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 3.2980 -1.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 8 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 10 2 0 8 9 2 0 11 8 1 0 M END
6,926
0.691325
-3.156519
-1.818964
-6.032764
-1.031311
5.001453
-24,800.3941
4,765
O=[N+]([O-])c1ccc(O)cc1C(F)(F)F
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.3038 -0.0316 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.1774 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 1.2280 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 0.0480 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -1.1642 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 -1.2125 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 -2.3768 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 -0.0151 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 0.7335 0.6576 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 -1.2898 -0.0932 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 0.3597 -1.4910 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 2.5691 -0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 3.4536 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 2.7352 -0.6353 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 4 1 0 8 10 1 0 8 9 1 0 11 8 1 0 12 13 1 0 14 12 2 0 M CHG 2 12 1 13 -1 M END
6,931
-3.00266
-4.811263
-0.094126
-7.200132
-2.481678
4.718454
-23,102.22792
4,767
Nc1ccc(Cl)c(S(=O)(=O)O)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.3981 -0.0890 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 1.1663 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 1.3060 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 0.1618 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 -1.0968 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 -1.2450 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 -2.5053 -0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 0.1962 0.0071 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 0.8510 1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 -1.1221 -0.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 1.1693 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 2.9258 0.2555 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 12 1 0 4 8 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 8 9 2 0 10 8 2 0 11 8 1 0 M END
6,933
-5.916515
-0.735935
-1.886765
-6.217801
-1.276214
4.941588
-37,306.340893
4,769
Cc1cc(N)c(S(=O)(=O)O)cc1Cl
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.0378 0.0537 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 1.2989 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 -1.0536 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 0.0852 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 -1.0984 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 1.4008 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3201 0.1812 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 -2.6672 0.0528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 2.6344 -0.3802 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1137 0.3743 -2.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7016 1.3221 0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5929 -1.1858 -0.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 0.1416 -0.5748 S 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 5 2 0 4 1 1 0 5 4 1 0 5 8 1 0 6 2 1 0 7 6 2 0 7 3 1 0 9 6 1 0 10 13 1 0 13 7 1 0 13 12 2 0 13 11 2 0 M END
6,936
-2.309975
3.732391
-0.632817
-6.04637
-1.200022
4.846348
-38,376.497652
4,771
CC(=O)Nc1ccc(S(=O)(=O)O)c(N)c1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.1496 0.4449 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6148 0.7634 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 1.8918 0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -0.3348 -0.4329 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 -0.4113 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 0.6968 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9735 0.5773 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4731 -0.7080 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6143 -1.8133 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 -1.6793 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1870 -0.9804 -1.5967 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3695 -2.3336 -2.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7350 0.1883 -2.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9011 -0.9490 -0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7789 1.6830 -0.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 2 1 0 5 6 2 0 5 4 1 0 7 15 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 11 8 1 0 11 14 1 0 12 11 2 0 13 11 2 0 M END
6,939
-5.054562
-1.993817
2.089506
-5.959293
-1.096619
4.862675
-30,460.8876
4,773
NC(=O)c1ccccc1N
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4416 -1.0764 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 -0.0615 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 1.1671 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 1.4395 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 0.4203 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -0.8214 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 0.6678 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 1.5794 -0.9259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 -0.2021 0.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 2.6768 -0.8623 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 4 1 0 M END
6,942
-0.752129
-0.859881
1.296476
-5.431392
-0.838111
4.593282
-12,416.857409
4,775
Cc1ccccc1[N+](=O)[O-]
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8661 0.0801 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 -0.0024 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 1.1871 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 1.2057 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1645 0.0129 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 -1.1857 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 -1.1866 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -2.5091 -0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 -2.6026 0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 -3.4598 -0.5622 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 6 5 1 0 6 7 2 0 7 2 1 0 8 7 1 0 8 9 1 0 10 8 2 0 M CHG 2 8 1 9 -1 M END
6,944
1.57295
4.031761
0.119581
-7.279046
-2.307525
4.97152
-12,954.385195
4,776
O=[N+]([O-])c1ccccc1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5857 -1.2541 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 -0.1007 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 1.1550 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 1.2791 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 0.1151 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 -1.1416 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 0.1295 -0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 0.9969 -0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -0.7625 0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 2.8904 -0.1639 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 5 1 0 7 9 1 0 8 7 2 0 10 4 1 0 M CHG 2 7 1 9 -1 M END
6,945
-4.804611
-1.285901
0.240424
-7.398776
-2.481678
4.917097
-24,390.439647
4,779
CC(C)=C1CC[C@@H](C)C2=C(C1)[C@@H](C)CC2
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.6248 -0.3263 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 0.1227 0.1887 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9805 -0.2029 1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 0.5677 2.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 2.0231 2.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 2.4749 3.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 3.9201 4.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 1.5903 5.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 2.9105 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 2.7064 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 1.5578 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 1.8269 -1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 3.3294 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 3.9234 -0.3411 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5819 4.6065 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 9 5 1 0 10 9 1 0 11 2 1 0 11 10 2 0 12 11 1 0 13 12 1 0 13 14 1 0 14 10 1 0 14 15 1 1 M END
6,949
0.005876
-0.142241
0.110659
-5.717112
0.742871
6.459983
-15,946.789487
4,783
O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7889 1.0562 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 1.0063 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 -0.1997 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 -1.3801 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -1.3898 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 -0.1375 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9702 -0.0055 -0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 0.8683 0.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 -0.7381 -0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 -2.8615 -0.0123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 -2.6269 -0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -2.6462 0.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -3.5165 -0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 2.2673 0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 3.3114 0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 2.1785 0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 14 1 0 4 3 2 0 5 6 2 0 5 4 1 0 5 10 1 0 6 1 1 0 7 6 1 0 7 8 1 0 9 7 2 0 11 4 1 0 11 12 1 0 13 11 2 0 14 15 1 0 14 16 2 0 M CHG 6 7 1 8 -1 11 1 12 -1 14 1 15 -1 M END
6,953
-0.067463
-0.106765
-0.002323
-8.571586
-3.75245
4.819136
-35,519.133105
4,784
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.8212 0.9183 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 1.0715 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -0.0225 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -1.2981 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -1.5179 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -0.3516 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -0.4462 -0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 0.4621 -0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 -1.3935 0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -2.7142 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 -2.4258 0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 -2.2020 0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 -3.5791 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 2.4235 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 3.3644 -0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 2.5175 -0.0443 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 11 1 0 5 4 2 0 6 5 1 0 7 6 1 0 7 9 1 0 8 7 2 0 10 5 1 0 11 12 1 0 13 11 2 0 14 2 1 0 14 16 1 0 15 14 2 0 M CHG 6 7 1 9 -1 11 1 12 -1 14 1 16 -1 M END
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RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5057 -1.2906 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -0.1615 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 1.0674 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 1.2198 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 0.0684 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 -1.1718 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 0.0494 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 0.7865 -0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 -0.9240 0.5896 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 2.6438 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4818 3.3764 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 3.0660 -0.1916 N 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 10 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 9 1 0 8 7 2 0 10 11 2 0 12 10 1 0 M END
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RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3314 -1.1662 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -0.0600 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 1.2204 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 1.4443 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6091 0.3168 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 -0.9718 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 0.3978 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 1.2194 -0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 -0.5463 0.6669 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 2.9245 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 3.7132 0.6424 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 3.3373 -0.4170 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 10 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 10 11 2 0 12 10 1 0 M END
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RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3817 1.4401 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 0.4748 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -0.9405 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 -1.3686 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 -0.4534 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 1.0458 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 -0.8125 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 -1.8728 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 0.2019 0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -2.8607 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 -3.3485 1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -3.6128 -0.0123 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 4 10 1 0 5 4 2 0 6 5 1 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 10 11 2 0 12 10 1 0 M END
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RDKit 3D 39 39 0 0 0 0 0 0 0 0999 V2000 13.5174 -6.7358 -2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9454 -5.3185 -2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4533 -4.9869 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8362 -3.5784 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3001 -3.5164 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7020 -3.8799 -2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1686 -3.7766 -2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 -4.8029 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6151 -6.1396 -1.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3989 -6.9863 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9465 -6.7155 -0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5261 -8.3136 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8476 -8.6176 -3.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9980 -9.8657 -3.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8177 -10.8389 -3.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5097 -10.5202 -1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3672 -9.2715 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9664 -12.2483 -3.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0108 -12.8651 -3.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7909 -12.7725 -3.9261 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8371 -14.1351 -4.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 -14.5787 -4.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 -14.6149 -3.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8416 -15.6706 -2.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 -15.7147 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 -16.1728 -1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -16.2975 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 -16.7585 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2945 -10.0429 -4.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 -9.5660 -5.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0447 -10.7180 -5.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -10.9567 -7.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4537 -11.6181 -8.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6516 -10.7167 -8.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7954 -11.3753 -9.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4806 -11.7820 -10.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8592 -13.1759 -10.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7358 -14.3751 -10.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0418 -14.5099 -11.2353 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 5 4 1 0 6 5 1 0 7 6 1 0 7 8 1 0 9 8 1 0 9 10 1 0 10 11 2 0 12 17 2 0 12 10 1 0 13 12 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 17 1 0 18 19 2 0 18 15 1 0 20 18 1 0 21 20 1 0 22 21 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 25 1 0 26 27 1 0 28 27 1 0 29 14 1 0 30 29 2 0 31 29 1 0 32 31 1 0 33 32 1 0 34 33 1 0 35 34 1 0 36 35 1 0 37 36 1 0 37 38 1 0 39 38 1 0 M END
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RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 21.1834 -3.9006 6.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5975 -2.4341 6.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5150 -1.4159 6.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2647 -1.4402 7.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2508 -0.3186 6.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5649 -0.4167 5.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5575 0.7079 5.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3086 0.7157 6.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2871 1.7867 5.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0401 1.8155 6.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0137 2.9014 6.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2971 2.6737 4.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2846 3.7499 4.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9870 3.7104 5.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0386 4.7075 4.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4045 5.7965 4.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6999 5.8447 3.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6190 4.8361 3.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4498 6.7467 3.6803 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3170 7.0462 4.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8673 5.7470 5.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6611 4.6729 5.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1644 3.4347 6.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 8.0569 5.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 7.6395 3.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 8 1 0 9 8 1 0 9 10 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 14 2 0 15 14 1 0 15 22 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 13 1 0 19 16 1 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 25 20 1 0 M END
6,965
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RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 2.0045 1.0445 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 1.5293 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 0.6005 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 -0.7721 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -1.2774 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 -0.3325 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 -0.8123 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5223 0.0315 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.0257 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -1.4949 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -2.6840 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 -0.4779 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 0.8118 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 1.8508 -0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 13 1 0 3 4 1 0 4 5 2 0 4 10 1 0 6 7 1 0 6 5 1 0 7 9 1 0 8 7 2 0 10 11 2 0 12 10 1 0 13 12 1 0 14 13 2 0 M CHG 2 7 1 9 -1 M END
6,969
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CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1O
RDKit 3D 20 21 0 0 1 0 0 0 0 0999 V2000 0.7392 0.4034 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 0.0689 0.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5256 -1.4211 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -1.7491 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -0.8936 -2.5493 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0192 0.5694 -2.2936 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1076 0.9734 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 1.5557 -3.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 1.8140 -4.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 1.2246 -4.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 2.9030 -4.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 3.7364 -4.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 4.7805 -4.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 5.0053 -6.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 4.1919 -6.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 3.1412 -6.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 2.3393 -7.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 -1.2237 -2.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 -2.7422 -2.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 -0.5567 -3.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 6 1 0 5 18 1 1 5 4 1 0 6 7 1 0 7 2 1 0 6 8 1 6 9 8 1 0 10 9 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 17 16 1 0 19 18 1 0 20 18 1 0 M END
6,970
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RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4130 -0.0573 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 1.1927 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 1.3012 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 0.1531 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 -1.0983 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 -1.1993 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 -2.9272 -0.1863 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 0.1342 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -0.9056 -0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.3110 0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 2.5312 0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 11 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 4 1 0 8 10 1 0 9 8 2 0 M END
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O=[N+]([O-])c1cc(Cl)ccc1Cl
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3878 -0.0709 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 1.1760 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 1.2942 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 0.1217 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 -1.1339 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 -1.2237 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -2.7968 0.0924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 0.1212 -0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 1.0011 -0.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 -0.7920 0.4378 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 2.8984 -0.1217 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 6 1 0 6 7 1 0 8 4 1 0 8 10 1 0 9 8 2 0 11 3 1 0 M CHG 2 8 1 10 -1 M END
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Cc1cc(O)c(C(C)C)cc1Cl
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8060 0.0782 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 0.1213 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 1.3174 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3526 1.3861 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 0.2402 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 -0.9552 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 -1.0131 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 -2.5708 0.5085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6678 0.3036 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3591 0.1186 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1997 -0.7072 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 2.5710 -0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 5 1 0 9 10 1 0 11 9 1 0 12 4 1 0 M END
6,982
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O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7127 1.1588 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6785 1.2150 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 0.0368 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 -1.1861 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -1.2451 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -0.0611 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 -0.0781 -0.1397 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3942 -2.8036 0.0520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 -0.0092 0.0034 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 2.5655 -0.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 3.4403 -0.6716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 2.7349 0.5069 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 5 4 2 0 5 8 1 0 6 5 1 0 7 6 1 0 9 3 1 0 10 2 1 0 10 12 1 0 11 10 2 0 M CHG 2 10 1 12 -1 M END
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CC[C@@H](C)c1ccccc1O
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 3.0214 -1.3542 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 0.0506 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 1.0136 -0.7733 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2609 2.3489 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 1.2432 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 1.8235 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 2.0508 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 1.6926 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8379 1.1126 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 0.8890 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 0.3176 -2.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 3 2 1 0 3 4 1 1 5 6 2 0 6 7 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 M END
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CC(=O)c1ccc(C)cc1C
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0567 -0.0961 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 0.0433 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 1.1047 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 1.2673 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3406 0.3044 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 -0.7587 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -0.8923 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8204 0.3952 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3388 1.3012 -1.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7143 -0.6772 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 2.4568 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 5 1 0 8 10 1 0 9 8 2 0 11 4 1 0 M END
6,985
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CC(C)[C@H]1CC[C@H](C)CC1=O
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.6031 -0.0429 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 -0.0481 0.1373 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7739 -1.4119 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 -1.7931 -1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 -0.7043 -2.5820 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9635 0.7237 -2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 1.5938 -2.9867 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 1.0339 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8516 -0.8491 -2.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 -0.0053 -4.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 -0.5809 -1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 8 1 0 7 6 2 0 8 2 1 0 5 9 1 1 9 11 1 0 10 9 1 0 M END
6,986
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4,814
CC1=CC(=O)[C@H](C(C)C)CC1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.9371 0.0920 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 0.0505 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 1.1457 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 1.1679 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2658 2.2188 0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 -0.1403 0.0631 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5282 -1.3836 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 -1.2756 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 -0.0525 -1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2396 -1.1409 -1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.0455 -2.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 3 1 0 4 5 2 0 6 7 1 0 6 4 1 0 8 2 1 0 8 7 1 0 6 9 1 6 10 9 1 0 11 9 1 0 M END
6,987
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4,817
CC(=O)c1ccc(O)cc1O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.6752 -0.0194 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 0.0242 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 1.1341 -0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -1.2184 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 -1.1625 -1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 -2.3456 -2.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 -3.5789 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 -3.6611 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 -2.4931 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6606 -4.7544 -2.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 -0.0030 -2.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 9 2 0 4 2 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 10 7 1 0 11 5 1 0 M END
6,990
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CCc1ccccc1Cl
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1065 0.2478 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 -0.1483 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 -1.5237 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -1.6651 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3773 -2.9128 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 -4.0695 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 -3.9676 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 -2.7081 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -2.6424 1.5805 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 8 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 M END
6,995
1.136251
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Brc1cccc2ccccc12
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.4384 0.7845 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 -0.6295 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 -1.3608 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -0.7152 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 0.7225 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 1.4404 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 1.3953 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4252 0.6893 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 -0.7250 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 -1.3950 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 -3.3208 0.1030 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 10 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 8 9 1 0 9 10 2 0 10 11 1 0 M END
7,001
0.402879
1.897318
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Clc1cccc2ccccc12
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.4316 0.7632 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -0.6513 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -1.3795 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 -0.7283 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 0.7080 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 1.4231 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 1.3809 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 0.6734 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 -0.7405 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 -1.4115 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 -3.1746 0.0733 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 10 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 8 9 1 0 9 10 2 0 10 11 1 0 M END
7,003
0.359816
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4.685801
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4,830
Oc1cccc2ccccc12
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.4212 0.7318 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -0.6824 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -1.3978 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -0.7269 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 0.7040 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 1.4056 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 1.3775 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4396 0.6601 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 -0.7537 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -1.4328 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 -2.7982 0.1158 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 10 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END
7,005
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O=c1nn[nH]c2ccccc12
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.4098 -0.7405 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 0.6665 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 1.3901 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 0.6886 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -0.7152 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 -1.4249 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -1.3879 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 -2.5983 0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 -0.5552 0.0945 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 0.7112 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 1.3246 0.0425 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 11 1 0 5 7 1 0 6 5 1 0 7 9 1 0 7 8 2 0 10 9 2 0 11 10 1 0 M END
7,006
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c1ccc(Nc2cccc3ccccc23)cc1
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.8903 0.5557 1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 1.5120 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 1.3261 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 0.1801 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -0.7736 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 -0.5834 2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 0.0646 0.4139 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7259 -1.1063 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 -2.2882 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -3.4305 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1876 -3.3937 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8898 -2.2032 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3066 -2.1298 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9844 -0.9836 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2704 0.1439 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8951 0.1096 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.0467 0.0271 C 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 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 17 2 0 13 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 8 1 0 17 16 1 0 M END
7,013
0.266461
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4.021843
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4,838
O=C1CCCC[C@@H]1C1CCCCC1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 0.3994 1.5794 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 1.2260 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 -0.2961 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1836 -1.0355 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -0.6315 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 0.8866 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -0.9071 1.8340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5690 -2.2841 2.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 -2.7853 2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -1.7920 3.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 -0.3808 3.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 0.0954 2.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 1.2370 2.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 7 4 1 6 5 4 1 0 6 5 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 11 10 1 0 12 13 2 0 12 11 1 0 M END
7,016
0.86133
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4,839
Oc1ccccc1-c1ccccc1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 -1.4419 -0.1572 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 -1.1210 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 -1.0568 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -0.0213 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 0.9392 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 0.8735 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 0.1032 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 1.3587 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 1.5341 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 0.4305 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -0.8305 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6394 -0.9993 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -2.2328 -0.7010 O 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 8 2 0 7 4 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 7 1 0 13 12 1 0 M END
7,017
1.341798
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4,840
O=C1c2ccccc2Cc2ccccc21
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 0.0006 1.5060 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 0.7060 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 1.3734 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 0.6633 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -0.7376 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -1.4105 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 -0.6986 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -1.4693 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -2.6978 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -0.6978 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4859 -1.4088 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 -0.7350 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7099 0.6659 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 1.3751 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 0.7069 0.0108 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 8 1 0 7 2 1 0 8 9 2 0 10 8 1 0 10 15 2 0 11 10 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 1 1 0 M END
7,018
0.001226
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4.92254
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O=c1c2ccccc2oc2ccccc12
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.6597 -0.6534 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 0.7495 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 1.3932 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 0.6243 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 -0.7784 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 -1.4047 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 -1.5756 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 -2.8045 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -0.7702 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -1.3881 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 -0.6291 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 0.7733 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 1.4088 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 0.6322 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 1.3158 -0.0025 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 1 1 0 7 9 1 0 7 5 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 15 14 1 0 15 4 1 0 M END
7,020
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4,843
COc1cc(/C=C/C(=O)O)cc(OC)c1OC
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 1.6609 0.0569 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 0.2445 -0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -0.7310 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -0.2716 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 -1.1620 -2.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -2.5444 -2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 -3.0156 -1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -2.1135 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -2.5512 0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -3.4007 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -4.3334 -1.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 -5.2869 -2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 -0.7303 -3.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5698 0.5260 -4.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 0.7496 -5.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 -0.1279 -5.7663 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8602 2.0558 -5.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 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 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 11 1 0 13 5 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 15 1 0 M END
7,021
-2.470119
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4,845
O=Cc1cc(Br)cc(Br)c1O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6980 1.2129 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 1.2002 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 0.0034 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 -1.2108 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -1.2227 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 0.0169 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 0.0445 -0.0660 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 -2.3569 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 -2.4732 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -3.5828 -0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 2.8636 0.0735 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 11 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 8 5 1 0 9 4 1 0 10 9 2 0 M END
7,024
1.910246
0.71759
0.050343
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4.106198
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4,846
C=C(C)C(=O)/C(=C\C(=O)O)OC
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 2.5419 -1.4980 -2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -1.6251 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 -2.2751 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 -0.9697 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 -0.6806 1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -0.6724 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 0.3903 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 1.5840 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 2.5756 1.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7631 1.5372 2.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -1.6505 -0.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -1.5972 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 6 4 1 0 6 7 2 0 7 8 1 0 8 10 1 0 9 8 2 0 11 6 1 0 12 11 1 0 M END
7,025
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4.239534
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4,850
CCN(CC)[C@@H](C)C(=O)c1ccccc1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 2.2861 0.2724 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 -0.8989 2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3711 -1.1072 1.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4313 -1.5922 2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0377 -0.4618 3.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -1.7448 0.0192 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4564 -1.3115 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -3.2877 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2885 -3.9083 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 -4.0323 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -5.4171 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 -6.1790 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -5.5708 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 -4.1994 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 -3.4339 -0.1785 C 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 1 0 6 8 1 0 6 3 1 0 6 7 1 6 8 9 2 0 10 8 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 M END
7,029
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RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.9641 -0.7751 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 0.3842 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 0.3849 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -0.7809 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -1.9383 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -1.9312 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -0.6958 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 0.3761 0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 -1.9116 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 -2.9736 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 -4.0443 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8849 -4.0529 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3304 -3.0050 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 -1.9353 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 -5.5292 -1.2306 Br 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 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 9 7 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 15 12 1 0 M END
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COc1ccc(C(=O)c2ccc(OC)cc2)cc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.3218 -0.6550 3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -0.6333 2.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 -1.6664 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -1.5798 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 -2.5784 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 -3.7072 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6407 -3.7750 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 -2.7660 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 -4.7174 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 -4.3771 -2.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -6.1366 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 -6.7822 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0215 -8.1221 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -8.8537 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 -8.2288 -2.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 -6.8895 -2.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -10.1554 -1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 -10.9569 -2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 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 11 1 0 9 6 1 0 10 9 2 0 11 12 2 0 12 13 1 0 14 17 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 18 17 1 0 M END
7,032
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4,855
O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 0.0442 0.4263 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 0.5970 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 1.5519 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 2.3294 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 2.1608 -1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 1.2154 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 0.9345 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -0.1862 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3441 2.0105 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 1.6133 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6531 2.5511 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 3.9040 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 4.3248 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 3.3746 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6338 5.0955 -1.1178 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 1.7709 -1.0089 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 7 1 0 6 1 1 0 7 8 2 0 9 14 1 0 9 7 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 12 1 0 16 3 1 0 M END
7,034
0.419056
1.302852
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4.786483
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4,857
NC(c1ccccc1)c1ccccc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.9946 -2.3920 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 -2.4541 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -1.5974 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 -0.6703 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 -0.6138 2.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.4641 2.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 0.3046 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 0.6190 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 1.9450 2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 2.2453 3.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 1.2168 4.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -0.1125 3.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 -0.4069 2.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 -0.1620 -0.5313 N 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 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 12 11 1 0 13 12 2 0 14 7 1 0 M END
7,036
1.197223
0.353606
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6.084466
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4,859
O=C(c1ccccc1)c1ccccn1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.2454 -2.4561 -3.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 -1.3270 -2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -0.9876 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 -1.7583 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -2.8918 -1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -3.2368 -2.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -1.3322 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 -0.5416 0.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9062 -1.8337 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5252 -1.6310 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -2.0409 1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 -2.6266 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8088 -2.7797 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 -2.3999 -0.9377 N 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 7 1 0 5 4 2 0 6 5 1 0 7 9 1 0 7 8 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
7,038
1.994557
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4.625935
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4,860
Cc1cc(CO)c(O)c(CO)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7464 0.2075 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 0.1228 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 1.2696 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 1.2038 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 -0.0560 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -1.2318 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -1.1180 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 -2.5741 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 -2.7121 -1.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 -0.1926 -0.1379 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 2.4615 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4332 2.3406 0.7302 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 1 0 10 5 1 0 11 4 1 0 11 12 1 0 M END
7,039
0.001053
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0.683187
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4,861
Cc1c(N=C=O)cccc1N=C=O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.1848 -0.0338 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -0.0349 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4305 1.1526 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 1.1284 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4873 -0.0896 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 -1.2836 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 -1.2494 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -2.4297 -0.1593 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 -3.6294 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 -4.8071 -0.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 2.3707 -0.2168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 3.5595 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 4.7351 -0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 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 10 2 0 11 12 2 0 11 3 1 0 13 12 2 0 M END
7,040
1.295461
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4,863
N#Cc1ccccc1C#N
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6268 -1.2423 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -0.0719 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 1.1716 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 1.2571 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 0.0706 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -1.1736 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 0.1214 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 0.1304 -0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 2.5455 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 3.6047 -0.1846 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 5 1 0 8 7 3 0 9 4 1 0 10 9 3 0 M END
7,042
-5.932098
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COc1ccccc1OC
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2065 0.1481 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 0.0015 0.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 -1.0792 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8766 -0.8545 -1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -1.9187 -2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -3.2197 -1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -3.4635 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -2.4006 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 -2.5336 1.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -3.8357 1.6410 C 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 8 9 1 0 9 10 1 0 M END
7,043
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C1CC[C@H]2CCCC[C@@H]2C1
RDKit 3D 10 11 0 0 1 0 0 0 0 0999 V2000 -2.5503 0.7267 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 -0.7266 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2771 -1.4670 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.7310 -0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2772 -1.4670 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -0.7267 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 0.7266 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 1.4670 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.7310 0.2530 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2770 1.4670 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 1 4 3 1 0 4 9 1 0 6 5 1 0 6 7 1 0 8 7 1 0 9 8 1 6 10 1 1 0 10 9 1 0 M END
7,044
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2.46263
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4,868
c1ccc2ncccc2c1
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 2.4111 0.7210 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 -0.6962 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 -1.3895 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -0.6949 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 0.7372 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 1.4229 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 1.3975 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 0.6509 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -0.7633 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 -1.4236 -0.0707 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 8 7 2 0 9 10 2 0 9 8 1 0 10 4 1 0 M END
7,047
0.224171
2.005975
0.045061
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4.908934
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4,870
CCN(CC)c1ccc2c(C)cc(=O)oc2c1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 3.5745 0.8143 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 0.5211 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 -0.8633 0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -1.7811 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -1.8918 -1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -1.2801 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2041 -2.5827 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5085 -2.9873 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 -2.1359 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0272 -0.8378 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 -0.4141 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7982 -2.6495 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0785 -3.9278 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0990 -4.8057 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2790 -5.9475 -0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8224 -4.2646 0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8507 -1.7777 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 6 1 0 4 3 1 0 5 4 1 0 6 11 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 12 1 0 9 10 2 0 11 10 1 0 12 17 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 14 1 0 16 8 1 0 M END
7,050
-2.922786
6.18331
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4.035448
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4,872
COc1ccc(C(=O)O)c(OC)c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.1298 -0.5366 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -0.2573 -0.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -1.2159 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 -0.8645 -2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -1.7667 -3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 -3.0479 -3.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 -3.3597 -2.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1537 -2.4744 -1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -4.1151 -4.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 -5.1870 -4.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 -3.8518 -5.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5581 -1.4656 -4.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1828 -0.1938 -3.8843 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 5 2 0 6 7 1 0 7 8 2 0 8 3 1 0 9 6 1 0 10 9 2 0 11 9 1 0 12 13 1 0 12 5 1 0 M END
7,052
-0.357461
5.966676
3.322467
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5.404181
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4,873
Cc1[nH]c2ccccc2c1C
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 0.9889 -0.1406 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -0.0931 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 1.0198 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 0.6118 0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -0.7655 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -1.6258 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 -2.9943 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 -3.4922 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -2.6307 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -1.2438 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 2.4777 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 2 1 1 0 3 2 2 0 4 3 1 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 9 1 0 11 3 1 0 M END
7,053
0.553521
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-0.027158
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0.046259
5.178327
-12,039.840531
4,876
Clc1ccc2ccccc2c1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.4346 0.7414 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -0.6752 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 -1.3876 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -0.7176 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -1.4277 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 -0.7373 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 0.6774 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 1.3807 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 0.7153 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 1.4193 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9204 -1.6178 -0.0299 Cl 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 6 5 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 4 1 0 9 10 2 0 10 1 1 0 11 6 1 0 M END
7,056
1.885748
0.991295
0.011043
-6.035485
-1.273493
4.761992
-23,006.924225
4,879
Cc1ccc2ncccc2c1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 0.9424 0.0910 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 0.0502 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -1.1426 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -1.1760 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 0.0542 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5620 1.2743 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 1.2677 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 0.1042 -0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3052 -1.0409 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6837 -2.3145 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -2.3784 -0.1278 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 9 8 2 0 9 10 1 0 10 11 2 0 11 4 1 0 M END
7,059
-1.639916
-1.471994
0.083834
-6.174263
-1.287099
4.887165
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4,880
Cc1ccc2ccccc2n1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 0.8518 0.0493 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 -0.0320 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 1.1043 0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 1.0583 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 2.2830 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4842 2.2861 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 1.0682 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5399 -0.1361 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 -0.1703 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 -1.3711 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 -1.3058 0.0365 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 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 2 1 0 M END
7,060
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4,881
CCN(CC)c1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0535 0.9247 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.3884 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 -0.2100 -1.4375 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -0.1413 -2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 -1.4980 -3.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 -0.1287 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1953 -0.0565 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 0.0225 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1409 0.0418 -1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2874 -0.0250 -3.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 -0.1131 -2.8930 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 3 1 0 6 7 2 0 8 7 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 6 1 0 M END
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4,882
CCN(CC)c1cccc(O)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 2.4808 0.5391 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -0.6915 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 -0.3734 1.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 -0.2254 2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 -1.5168 3.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 -0.2005 1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1632 -0.0289 2.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 0.1480 3.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4446 0.1542 2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 -0.0192 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5899 -0.1903 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 0.3123 4.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 3 4 1 0 4 5 1 0 6 7 2 0 7 8 1 0 8 12 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 M END
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4,885
CN(C)CCN(Cc1ccsc1)c1ccccn1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0446 -0.0801 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 0.3399 -1.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 1.6608 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 0.2908 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 -1.1486 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 -1.2009 2.2844 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2473 -1.2945 3.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 -2.6708 3.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 -2.9585 3.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 -4.6355 3.4022 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -4.9617 3.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 -3.8359 3.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 -1.2433 2.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6448 -1.0800 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9676 -1.1404 2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2763 -1.3483 3.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 -1.4881 4.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 -1.4456 3.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 13 1 0 6 7 1 0 7 8 1 0 8 12 1 0 9 10 1 0 9 8 2 0 10 11 1 0 12 11 2 0 13 18 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 18 17 1 0 M END
7,066
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4.998731
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4,886
CCN(CCO)c1cccc(C)c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 2.6690 -0.1081 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 0.2426 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 -0.8246 -1.2289 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 -1.8722 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 -1.5922 -2.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -1.5180 -3.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -1.0570 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1153 -2.0163 -2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -2.2273 -2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.4945 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9528 -0.5231 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5758 -0.3202 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9270 0.3150 0.0265 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 5 1 0 7 3 1 0 7 12 2 0 8 7 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 M END
7,067
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2.038117
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4,887
COc1cc(-c2ccc(NC(=O)c3cc4ccccc4cc3O)c(OC)c2)ccc1NC(=O)c1cc2ccccc2cc1O
RDKit 3D 44 49 0 0 0 0 0 0 0 0999 V2000 2.1204 -0.2718 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6158 0.0084 -0.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 -1.0464 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 -0.6767 -2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 -1.6831 -3.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 -3.0216 -3.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 -3.3999 -1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 -2.3822 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -4.8225 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -5.7323 -1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 -7.0688 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 -7.5512 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -6.6480 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -5.3088 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -8.9174 -0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 -9.6123 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -9.0933 1.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 -11.0876 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -11.7277 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 -13.1010 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -13.7393 2.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -15.0783 3.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 -15.8372 2.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 -15.2489 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 -13.8692 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 -13.2162 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 -11.8748 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -11.2570 -0.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 -8.0121 -1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1525 -7.6172 -2.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 0.6989 -2.8986 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.3290 -4.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 0.7492 -5.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 2.8333 -3.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 3.4845 -2.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 4.8997 -2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 5.5702 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 6.9457 -1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 7.7085 -2.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9066 7.0872 -3.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 5.6699 -3.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 4.9909 -4.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 3.6131 -4.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 2.9345 -5.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 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 9 1 0 7 8 1 0 9 14 2 0 10 11 2 0 10 9 1 0 11 12 1 0 12 15 1 0 12 13 2 0 14 13 1 0 15 16 1 0 16 18 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 25 1 0 27 26 2 0 27 18 1 0 28 27 1 0 29 11 1 0 30 29 1 0 31 4 1 0 32 34 1 0 32 31 1 0 33 32 2 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 39 38 2 0 40 39 1 0 41 40 2 0 41 36 1 0 42 41 1 0 43 42 2 0 43 34 1 0 44 43 1 0 M END
7,068
2.195283
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3.553807
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