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
5,922
OCCOCCOCCOCCO
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RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 3.4969 3.3883 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9161 2.4965 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 1.0484 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7103 0.8072 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9978 1.4977 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2626 1.0545 -1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3432 1.3766 -3.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4320 2.8739 -3.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 3.5814 -4.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 5.0537 -4.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 5.7726 -4.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 7.2638 -5.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0046 7.6231 -6.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1464 7.1364 -7.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 5.2868 -8.1737 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 M END
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NC(=O)Nc1ccccc1Cl
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5155 -0.9903 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 -0.2642 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 0.9598 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 1.4364 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 0.7186 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 -0.5132 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 1.2522 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 0.7299 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 -0.2889 1.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 1.5284 0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 2.9957 -1.3815 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 7 5 1 0 7 8 1 0 8 9 2 0 10 8 1 0 11 4 1 0 M END
8,236
0.736145
1.061228
-1.731359
-6.057254
-0.247624
5.809631
-24,923.138129
5,950
O=C(Nc1ccc(N[C]2[N]CCN2)cc1)c1ccc(C(=O)Nc2ccc(N[C]3[N]CCN3)cc2)cc1
RDKit 3D 36 40 0 0 1 0 0 0 0 0999 V2000 4.1984 -1.5929 3.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3233 -0.5217 3.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 0.7343 3.1306 N 0 0 0 0 0 2 0 0 0 0 0 0 3.5380 0.4143 2.6626 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2006 -0.9566 2.6592 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 1.2625 2.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 2.6566 1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 3.2824 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 4.6574 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 5.4478 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 4.8228 2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 3.4472 2.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 6.8496 1.3814 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7573 7.6987 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 7.3380 0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 9.1476 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 9.5804 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 10.9404 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7705 11.8960 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 11.4611 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 10.1054 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 13.3821 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 14.1663 1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 13.7646 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 15.0667 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 16.2197 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 17.4578 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8579 17.5899 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4276 16.4369 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 15.1987 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3938 18.8802 -0.8152 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4404 19.2836 -1.6133 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1723 18.5414 -2.3656 N 0 0 0 0 0 2 0 0 0 0 0 0 9.1242 19.4426 -3.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0170 20.8015 -2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7051 20.6703 -1.6209 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 6 1 0 4 3 1 0 5 4 1 0 5 1 1 0 7 6 1 0 7 12 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 10 1 0 14 13 1 0 15 14 2 0 16 21 1 0 16 14 1 0 17 16 2 0 18 19 2 0 18 17 1 0 19 20 1 0 20 21 2 0 22 19 1 0 22 23 2 0 24 22 1 0 25 24 1 0 25 26 2 0 27 26 1 0 28 27 2 0 29 30 2 0 29 28 1 0 30 25 1 0 31 28 1 0 32 31 1 0 33 32 1 0 34 33 1 0 34 35 1 0 35 36 1 0 36 32 1 0 M RAD 4 3 2 4 2 32 2 33 2 M END
8,245
3.069387
-0.647758
1.510739
-5.202817
-1.594587
3.60823
-43,399.806357
5,951
CC(=O)NNc1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 5.6213 2.0187 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4938 0.5294 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -0.3266 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 0.1992 -2.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -1.1348 -2.2417 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3809 -1.8734 -3.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1904 -1.2562 -4.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9355 -2.0355 -4.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 -3.4283 -4.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0752 -4.0409 -3.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 -3.2739 -3.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 0 5 4 1 0 6 11 2 0 6 5 1 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 11 1 0 M END
8,247
-1.287432
2.397647
-0.877334
-5.646362
0.149663
5.796025
-13,485.458248
5,952
NC(N)=N/C(N)=N/CCc1ccccc1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 4.3418 2.7302 3.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 1.8758 3.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 1.2021 2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 1.3647 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4784 2.2295 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 2.9055 2.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 0.5914 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 -0.8157 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 -0.7800 -0.6332 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 -0.9753 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 -1.2131 1.6244 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2034 -1.0399 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6900 -0.8579 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9862 -0.7207 -2.3282 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0705 -0.7901 -1.2952 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 4 1 0 8 7 1 0 9 8 1 0 9 10 2 0 10 11 1 0 12 10 1 0 13 12 2 0 14 13 1 0 15 13 1 0 M END
8,249
1.51181
0.719682
-0.776205
-5.493979
0.043538
5.537517
-18,064.730698
5,953
C=CC
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9569 -0.0619 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -0.2174 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 -0.8472 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 2 0 M END
8,252
-0.269823
0.139231
0.183636
-6.797404
0.770082
7.567486
-3,208.428082
5,955
C=C(C)C
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0517 -0.0754 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.0314 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 1.0879 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 -1.3321 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 M END
8,255
-0.177733
-0.480825
0.120898
-6.413723
0.761919
7.175642
-4,278.275827
5,956
C=CC(C)(C)O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8983 -0.0224 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -0.0285 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 -0.5709 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 -0.8825 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -0.4555 -2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 1.3017 -0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 2 0 6 2 1 0 M END
8,257
-0.816549
-0.301342
1.43399
-6.718491
0.767361
7.485852
-7,394.579507
5,957
C#CC(C)(C)O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9176 0.0599 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 0.0703 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 1.3304 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 -1.1349 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 -2.1055 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 0.0078 -1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 4 5 3 0 6 2 1 0 M END
8,258
-1.081087
1.462975
0.535475
-7.023258
1.140157
8.163416
-7,360.324824
5,958
OCC(Cl)(Cl)Cl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0397 -0.1037 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -0.4591 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -0.4529 -1.3130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 0.7137 -2.5752 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -2.1197 -1.7970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 -0.0659 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 1 0 2 1 1 0 4 2 1 0 5 2 1 0 M END
8,259
0.010811
-0.805908
1.350693
-8.250492
-1.306146
6.944345
-41,736.895218
5,959
CC[Si](Cl)(Cl)Cl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9778 0.1270 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 -0.0119 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 -1.6191 -0.8386 Si 0 0 0 0 0 4 0 0 0 0 0 0 5.2030 -1.6412 -0.8448 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 -3.2435 0.2653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.8566 -2.7900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 5 1 0 4 3 1 0 6 3 1 0 M END
8,260
-1.037741
2.224246
1.007634
-8.764787
-0.326537
8.438251
-47,605.618986
5,961
FC1(F)C(F)(F)C(F)(F)C1(F)F
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3420 1.0636 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -0.3382 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 -1.0406 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 0.3612 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 0.5715 1.0246 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 0.6321 -1.1809 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 -1.7962 1.0212 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 -1.7336 -1.1840 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 -0.5496 -1.0212 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -0.6083 1.1840 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 1.8164 -1.0245 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 1.7595 1.1809 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 10 1 0 3 4 1 0 3 2 1 0 3 7 1 0 4 1 1 0 4 5 1 0 6 4 1 0 8 3 1 0 9 2 1 0 11 1 1 0 M END
8,263
0.000013
0.000044
0.000014
-8.838258
-0.767361
8.070897
-25,880.155645
5,962
CN(C)P(=O)(F)N(C)C
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.3670 0.7426 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 -0.1579 -0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 -1.2398 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5098 -1.7476 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -1.2225 -2.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 0.9387 -2.4457 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 1.1945 -3.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 1.7002 -1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 -1.3838 -1.6928 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 9 1 0 4 2 1 0 5 4 2 0 6 8 1 0 6 4 1 0 7 6 1 0 M END
8,264
1.217113
3.087657
1.863165
-6.576992
1.801394
8.378385
-21,378.387016
5,963
O=C1OC(=O)[C@H]2[C@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 -0.2225 -0.5355 0.2176 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4015 0.9941 0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4073 1.0265 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 1.7272 -1.9671 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -0.0569 -0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 -0.9210 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -1.7386 0.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 1.5302 0.4122 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0759 0.8118 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -0.4633 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 -0.6767 1.0825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2238 0.7196 1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 1.0029 3.0640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 0.9970 2.5340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -2.1139 2.0941 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 -1.7246 -0.6535 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 1.5482 -1.7136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 3.2908 0.5215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 1 1 11 1 0 2 1 1 0 2 8 1 0 3 5 1 0 2 3 1 6 4 3 2 0 5 6 1 0 6 7 2 0 8 18 1 1 8 12 1 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 1 0 11 15 1 1 12 14 1 0 12 13 1 0 16 10 1 0 17 9 1 0 M END
8,265
2.255779
-0.017897
0.116807
-7.668168
-1.872143
5.796025
-90,638.516028
5,965
CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)CSC#N)C2
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.9262 -0.1011 -4.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -0.5178 -2.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -1.4506 -2.8601 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7189 -0.5656 -3.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 0.8534 -2.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 0.6251 -2.0761 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6400 -0.1264 -0.8289 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9294 -1.5571 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 -0.2048 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 0.6263 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 1.4420 1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 0.4066 2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 1.0587 1.8885 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 2.7340 1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 3.8921 1.9933 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 1.8980 -1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -1.1185 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 17 1 0 2 6 1 0 3 8 1 1 4 5 1 0 4 3 1 0 5 6 1 0 6 16 1 1 6 7 1 0 7 9 1 1 8 7 1 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 1 0 13 12 1 0 14 15 3 0 M END
8,267
0.43878
-4.768034
-1.312486
-7.281767
-1.327916
5.953851
-30,209.964164
5,966
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4264 -2.8416 2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 -2.7579 2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 -2.1116 1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -1.5446 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.6341 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 -2.2805 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 -2.3133 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 -3.2846 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 -4.5273 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8476 -5.4029 -1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 -5.0249 -2.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 -3.7882 -2.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 -2.9246 -1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 -6.1185 -4.3065 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 -2.6403 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -1.4572 2.8873 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 -2.4336 0.7691 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -4.3140 2.1720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -1.0270 -0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 -2.0060 2.1915 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 20 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 7 15 1 0 8 9 2 0 8 7 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 8 1 0 14 11 1 0 15 18 1 0 15 16 1 0 17 15 1 0 19 7 1 0 M END
8,268
0.467255
1.116402
0.599948
-6.734818
-1.485742
5.249076
-79,323.385705
5,968
COC1=CC=C2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3C)[C@H]1O5
RDKit 3D 23 27 0 0 1 0 0 0 0 0999 V2000 -0.1131 0.0508 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 0.8763 0.3818 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 1.6779 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 2.5021 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6138 3.2720 0.0860 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7359 4.2420 -0.2286 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0392 3.5027 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 2.3500 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 1.7878 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 2.2247 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 1.6275 -0.9022 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0366 2.7187 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 4.0588 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 4.2716 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 5.4865 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 6.5989 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 6.3922 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 5.1824 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 7.8638 0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 8.0897 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 5.3871 0.6335 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1415 4.1124 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3849 3.4440 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 10 1 0 5 14 1 0 5 4 1 1 6 5 1 0 6 21 1 1 7 6 1 0 7 22 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 11 1 0 11 2 1 0 11 12 1 1 12 13 1 0 13 18 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 21 1 0 16 19 1 0 17 16 2 0 18 17 1 0 19 20 1 0 23 22 1 0 M END
8,270
1.699194
-1.684443
-0.373554
-5.200096
-0.42994
4.770156
-27,673.469026
5,969
CC[C@@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 1.3107 -1.3064 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 0.0559 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 1.0755 0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7874 0.5274 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 -0.1614 1.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 0.9263 -0.8137 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 1.5373 -1.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 1.8196 -2.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 1.7514 -2.1094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8499 1.3889 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 1.4076 -1.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 2.2465 -3.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 2.4087 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 2.6573 2.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 3.8289 2.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 4.7694 2.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 4.5231 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3389 3.3542 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 13 1 0 4 3 1 0 4 5 2 0 6 4 1 0 7 6 1 0 8 7 2 0 9 7 1 0 9 10 1 0 10 3 1 0 11 10 2 0 12 9 1 0 13 14 2 0 14 15 1 0 16 15 2 0 17 16 1 0 18 13 1 0 18 17 2 0 M END
8,271
-0.408154
1.241007
0.297742
-6.928019
-1.404107
5.523911
-22,831.602155
5,971
C=CCC1([C@H](C)CC)C(=O)NC(=O)NC1=O
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 0.8963 0.0169 -2.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 -0.1132 -2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 0.7331 -0.9431 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1893 0.3238 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4658 0.7617 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 1.8886 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 3.0495 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3359 1.5402 1.4555 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 0.2780 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 0.0742 2.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -0.7341 0.9641 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9677 -0.6164 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 -1.5924 -1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 1.1460 -2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 1.2779 -1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3618 2.4307 -1.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 1 1 5 12 1 0 5 6 1 0 6 8 1 0 7 6 2 0 8 9 1 0 9 10 2 0 11 9 1 0 12 11 1 0 13 12 2 0 14 15 1 0 14 5 1 0 16 15 2 0 M END
8,275
-0.697595
0.027524
-0.613113
-7.221902
-1.270772
5.95113
-20,789.929811
5,979
CCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1
RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 5.2828 13.0368 -4.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 11.8554 -3.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6939 10.9128 -4.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3635 9.7279 -4.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1075 8.7803 -5.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7681 7.5990 -4.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5118 6.6463 -5.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1426 5.4858 -4.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8408 4.6477 -5.5776 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3820 3.2255 -5.1089 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4584 2.3322 -4.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9060 2.7147 -6.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3007 1.4027 -6.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4722 1.2604 -7.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8862 -0.0166 -7.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1364 -1.1371 -7.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9647 -0.9734 -6.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5309 0.2976 -6.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7162 3.6676 -4.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5418 2.8269 -3.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0394 1.8377 -2.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9413 1.0839 -1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3148 1.3188 -2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7954 2.3201 -2.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9103 3.0780 -3.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 10 1 0 9 8 1 0 10 11 2 0 10 19 1 0 12 10 1 0 13 12 1 0 13 18 1 0 14 13 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 22 2 0 24 23 1 0 25 20 1 0 25 24 2 0 M END
8,290
1.103014
0.796362
0.451224
-6.288551
-0.168711
6.11984
-38,660.09284
5,983
C=C[C@](C)(CCC=C(C)C)OC(C)=O
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 5.0419 3.6904 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 3.0493 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 2.3760 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 2.1137 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 2.9964 2.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 2.5945 2.3173 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2087 3.5051 3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 2.6910 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 1.7526 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 1.1936 2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 0.7424 3.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3943 1.4088 4.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 -0.7333 4.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 3.2182 -2.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 8 1 0 6 10 1 0 6 7 1 1 9 8 2 0 10 11 1 0 11 13 1 0 11 12 2 0 14 2 1 0 M END
8,294
-0.611788
-0.156979
-1.34547
-6.125283
0.302046
6.427329
-16,864.228003
5,984
O=P(OCCCl)(OCCCl)OCCCl
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 1.2840 2.5997 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 2.7940 -1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 3.5819 -2.0892 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 1.9657 -0.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 1.4796 0.8213 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 0.6332 1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 0.8110 0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 -0.6184 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9649 -1.3082 1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5078 -0.7619 2.3134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8754 1.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2034 2.9215 2.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 4.3658 3.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 5.3339 3.2656 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 4 5 1 0 5 11 1 0 5 6 2 0 7 5 1 0 8 7 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END
8,295
2.200945
-1.835789
-0.890147
-8.098108
0.212249
8.310357
-61,464.633917
5,986
CCNC(=O)CS[PH]([S])(OC)OC
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 3.1332 1.5713 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 0.1282 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 -0.8035 -1.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 -1.4541 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 -1.4097 0.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5557 -2.3412 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0121 -1.4461 -1.4419 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9739 -2.0296 -3.4579 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4597 -1.3316 -4.4873 S 0 0 0 0 0 1 0 0 0 0 0 0 6.7609 -3.6463 -3.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8893 -4.5286 -3.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 -1.6004 -3.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 -1.9141 -5.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 8 1 0 10 11 1 0 12 8 1 0 13 12 1 0 M RAD 1 9 2 M END
8,297
-1.69137
-2.627096
-3.106875
-6.615088
-0.481642
6.133446
-45,042.888696
5,990
FC(F)=C(F)F
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0355 0.0316 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 -0.6921 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -0.7379 -1.0337 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 -1.4370 -1.8944 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 0.7765 0.8308 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 0.0775 -0.0299 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 5 1 0 2 1 2 0 3 2 1 0 4 2 1 0 M END
8,301
0.000012
0.00001
0.000004
-6.917134
0.81362
7.730754
-12,939.003177
5,993
CC(C)OP(OC(C)C)OC(C)C
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 2.5509 -0.3101 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 0.7469 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 0.3638 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 0.8960 0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 2.1312 0.4688 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 2.1903 -1.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 3.1703 -1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 2.4282 -2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 4.2110 -2.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 3.4980 0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 4.1757 1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 5.6723 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 3.6857 2.5882 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 4 1 0 5 10 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 11 1 0 11 13 1 0 12 11 1 0 M END
8,304
-0.278802
1.455409
-0.221837
-6.40556
1.036754
7.442314
-25,107.780857
5,994
O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4664 0.4335 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 0.4071 1.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 0.6082 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 0.8206 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 0.8375 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 0.6555 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 0.6289 0.2038 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 -0.0397 -1.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 0.1587 1.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 2.3695 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 2.6683 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1513 3.9525 -1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0946 4.9586 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 4.6658 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1796 3.3783 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 3.1076 2.5261 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 6.5834 -1.0191 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 4.2646 -3.2629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 0.5834 1.0784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 19 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 7 9 2 0 8 7 2 0 10 7 1 0 10 15 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 13 1 0 18 12 1 0 M END
8,305
2.350087
2.435773
0.286064
-7.298093
-2.013642
5.284451
-77,558.7664
5,995
C[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](C)O)cc2)cc1
RDKit 3D 25 26 0 0 1 0 0 0 0 0999 V2000 2.9983 -0.8467 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 0.5579 0.8200 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1799 1.5466 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 2.8208 0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 3.9265 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 5.1484 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 6.3263 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 6.3287 -2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 5.0903 -2.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 3.8997 -1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 7.6146 -2.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 7.8842 -2.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 8.8486 -2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 7.4474 -4.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 7.0234 -4.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2269 6.9084 -5.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 7.2202 -6.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 7.6400 -6.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 7.7519 -5.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 7.1439 -8.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2147 6.7176 -8.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 6.7079 -9.9942 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9080 6.4023 -10.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 5.8160 -10.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 0.9687 2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 25 1 0 3 4 1 0 3 2 1 0 5 6 2 0 5 4 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 11 12 1 0 11 13 1 0 11 8 1 0 14 11 1 0 15 14 2 0 16 15 1 0 17 18 1 0 17 16 2 0 18 19 2 0 19 14 1 0 20 17 1 0 21 20 1 0 22 21 1 0 22 23 1 1 24 22 1 0 M END
8,306
2.430998
-0.429332
-0.7369
-5.602824
-0.092519
5.510305
-30,421.343228
5,996
O=C(CO)Nc1cc[c]cc1.[O][As](O)O
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 -0.7690 1.0052 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 1.0894 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 0.1826 -0.0338 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7589 -0.7906 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -0.8617 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 0.0204 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -0.0096 -0.1069 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 -1.0606 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 -0.8161 -0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2291 -2.5097 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 -2.7362 0.9767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 0.3244 0.0609 As 0 0 0 0 0 3 0 0 0 0 0 0 3.8916 1.6077 0.8629 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9126 -1.2199 0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6905 0.1099 -1.6575 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 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 7 1 0 8 10 1 0 9 8 2 0 10 11 1 0 12 14 1 0 12 13 1 0 15 12 1 0 M RAD 2 3 2 13 2 M END
8,312
1.669894
-0.855546
-1.013819
-6.851827
-1.556491
5.295336
-81,017.738211
5,999
COC(=O)C(Cl)Cl
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.7340 -0.6315 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 -0.3901 0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 0.7992 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 1.6354 -0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 0.9247 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9662 1.8258 -2.2705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6094 1.7147 0.6312 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 5 7 1 0 6 5 1 0 M END
8,315
-0.920362
-3.055876
0.952796
-8.051849
-1.21907
6.832779
-32,315.117316
6,001
Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 3.7236 0.6864 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7092 -0.7147 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -1.3999 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -0.6899 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 0.7121 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 1.3960 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 1.4993 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 2.7244 0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 0.7441 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 -0.6889 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 -1.4431 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 -2.6845 -0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 -1.4199 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -0.6502 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 0.7244 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 1.4433 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 2.8020 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 -1.5386 -0.0487 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 -2.7722 -0.0249 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 8 2 0 9 7 1 0 10 11 1 0 10 9 2 0 11 4 1 0 12 11 2 0 13 10 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 9 1 0 16 17 1 0 18 14 1 0 19 13 1 0 M END
8,320
-1.302992
-0.882999
-0.048686
-5.624593
-2.691206
2.933387
-92,318.004068
6,002
COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 2.8680 -0.2739 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -0.1033 -0.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0523 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 1.2927 -1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 1.3583 -2.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 0.1583 -3.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 -1.0713 -3.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 -1.1141 -2.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 0.1498 -4.8121 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 2.6555 -3.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 2.7544 -4.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 3.9003 -2.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 5.1411 -3.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 6.3159 -2.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 6.2628 -1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 5.0343 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 3.8474 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 2.5449 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 2.5358 0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 4 18 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 9 6 1 0 10 5 1 0 10 12 1 0 11 10 2 0 12 17 2 0 13 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 16 1 0 17 18 1 0 18 19 2 0 M END
8,321
1.043313
-1.287796
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Nc1ccc(O)c2c1C(=O)c1cccc(Cl)c1C2=O
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 3.6961 0.7109 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 1.3804 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 0.6607 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 -0.7566 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -1.4110 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 -0.6814 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -3.1520 -0.0057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -1.4691 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -2.7143 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 -0.6811 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 -1.3709 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -0.6316 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 0.7379 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 1.4747 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 0.7523 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 1.4601 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0997 2.7022 0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 2.8319 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 -2.7049 -0.0028 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 5 1 0 8 4 1 0 8 9 2 0 10 11 2 0 10 8 1 0 11 19 1 0 12 11 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 3 1 0 18 14 1 0 M END
8,322
-0.992591
3.594378
0.250692
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2.680321
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6,006
O=C(Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O)c1ccccc1
RDKit 3D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.1464 0.1103 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -0.9965 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 -0.8702 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 0.3719 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 1.4819 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 1.3511 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 0.6108 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 1.7443 -0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -0.5347 -0.5917 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 -0.6594 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1032 0.4576 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4739 0.2946 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0643 -0.9666 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2681 -2.0857 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 -1.9596 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0661 -3.1724 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -3.1483 -0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 -4.5009 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -4.6348 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9762 -3.4063 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1920 -3.4462 -0.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7007 -5.9341 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8783 -7.0444 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 -6.8861 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9409 -5.6165 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4077 -6.2826 -0.5728 Cl 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 9 1 0 7 4 1 0 8 7 2 0 10 15 1 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 20 1 0 14 15 2 0 15 16 1 0 16 18 1 0 16 17 2 0 18 25 2 0 19 22 2 0 19 18 1 0 20 19 1 0 21 20 2 0 22 23 1 0 23 24 2 0 25 24 1 0 26 22 1 0 M END
8,325
-3.144672
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0.452056
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3.303462
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6,008
Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 3.7169 0.6725 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 1.3791 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.6796 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.7384 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -1.4529 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.7091 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -2.8084 0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -1.4471 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 -2.6863 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -0.6480 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 0.7683 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 1.4945 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 2.7161 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5141 1.4177 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 0.6852 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 -0.7063 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 -1.3721 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 3.1583 0.0075 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 5 7 1 0 6 1 1 0 8 4 1 0 9 8 2 0 10 8 1 0 10 11 2 0 11 12 1 0 12 3 1 0 13 12 2 0 14 11 1 0 14 18 1 0 15 14 2 0 16 17 2 0 16 15 1 0 17 10 1 0 M END
8,327
1.547477
-3.356327
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3.13203
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6,009
O=C1c2cccc(O)c2C(=O)c2cccc(O)c21
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 3.7019 0.6861 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 1.3972 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 0.7034 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -0.7146 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 -1.4188 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 -0.6998 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -2.7549 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -1.4551 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -2.7007 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 -0.6873 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 0.7306 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.4712 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 2.7168 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 1.4349 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6901 0.7159 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 -0.6700 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -1.3811 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 2.7710 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 12 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 8 10 1 0 8 4 1 0 9 8 2 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 18 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 10 1 0 M END
8,328
-0.00004
0.00015
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3.368769
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6,014
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]3O)c2[nH]1
RDKit 3D 24 26 0 0 1 0 0 0 0 0999 V2000 0.1705 0.6002 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 -0.2875 1.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 -0.2542 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 0.6824 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 1.2499 0.3526 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 2.2546 0.3354 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3723 3.5542 -0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1435 4.6243 0.3766 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1775 4.0620 1.8032 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0704 2.6237 1.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 4.5585 2.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 4.3307 2.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 4.6425 -0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 5.8914 -0.1631 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6763 5.6970 -1.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 7.0978 -0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 6.1487 1.4071 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 3.5326 -1.7931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 0.9366 -2.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 0.1955 -2.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 -0.7097 -2.5588 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 -1.0099 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 -1.8342 -0.8812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 0.5300 -4.2604 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 1 1 0 6 5 1 1 6 10 1 0 7 6 1 0 7 8 1 0 8 9 1 0 9 11 1 1 10 9 1 0 12 11 1 0 13 14 1 0 8 13 1 6 14 17 1 0 15 14 2 0 16 14 1 0 7 18 1 6 19 4 1 0 20 21 2 0 20 19 1 0 21 22 1 0 22 23 2 0 22 3 1 0 24 20 1 0 M END
8,339
9.037096
10.26227
0.987167
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5.504863
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6,016
O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 2.4464 0.7302 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 -0.6686 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 -1.3789 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 -0.6912 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 0.7136 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 1.4210 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 1.4718 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 2.6905 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 0.6677 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -0.6868 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -1.4701 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 -2.6892 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9537 -1.6328 0.0068 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9799 1.5899 0.0078 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 5 7 1 0 7 9 1 0 8 7 2 0 9 14 1 0 10 9 2 0 10 13 1 0 11 4 1 0 11 10 1 0 12 11 2 0 M END
8,342
3.644492
0.029712
0.008525
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3.918439
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6,018
CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 11.1780 11.2403 6.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6798 11.1135 7.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 9.6815 7.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9384 9.0897 5.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2011 8.8500 5.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1052 8.2663 3.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5015 8.0495 3.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1484 7.0105 4.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3986 7.2515 4.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9838 8.3079 4.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9508 6.0678 5.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4605 6.3177 6.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9392 5.2748 7.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9210 3.9675 6.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4387 3.7109 5.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9592 4.7520 4.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5864 4.4801 3.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6559 5.2920 2.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2019 3.1928 3.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9261 2.7842 1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4876 3.1116 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2687 2.4972 0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1050 2.9385 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8009 2.3880 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5598 2.7018 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 4.1891 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 8 1 0 8 9 1 0 9 11 1 0 10 9 2 0 11 12 2 0 12 13 1 0 14 13 2 0 15 14 1 0 16 11 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 24 1 0 23 22 1 0 25 24 1 0 26 25 1 0 M END
8,345
-3.338155
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0.945455
-6.908971
-1.436761
5.47221
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6,022
C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12
RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 5.6018 0.6649 -2.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6101 -0.2835 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 -1.6744 -1.6573 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0517 -2.7714 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5728 -3.9388 -0.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8056 -4.4108 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9459 -3.3547 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3203 -2.0412 -0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7746 -2.2748 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 -3.5689 0.7033 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6244 -3.5705 1.5599 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9444 -3.5271 3.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3056 -4.6981 3.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6683 -4.6801 5.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 -3.5960 5.7929 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3111 -2.4245 5.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 -1.2584 6.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 -0.0422 5.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 0.0572 4.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 -1.0526 3.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 -2.3268 3.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9099 -4.7609 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 1 3 4 1 0 3 8 1 0 5 4 1 0 5 10 1 0 6 7 1 0 6 5 1 0 8 7 1 6 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 2 0 12 21 1 0 13 14 1 0 14 15 2 0 16 15 1 0 16 17 2 0 18 17 1 0 19 18 2 0 20 21 2 0 20 19 1 0 21 16 1 0 11 22 1 1 M END
8,350
1.75422
1.484262
-3.799268
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-1.308868
4.753829
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6,025
O=C1c2ccccc2C(=O)N1CO
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 1.9528 1.1187 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -0.2269 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 -1.2408 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -0.8586 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 0.4844 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 1.4950 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 0.5492 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 1.5148 -0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -0.7690 -0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 -1.6896 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 -2.8939 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6981 -1.1082 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -0.6935 -1.4045 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 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 9 10 1 0 10 4 1 0 10 11 2 0 12 9 1 0 13 12 1 0 M END
8,354
3.320574
1.70634
1.166736
-7.450477
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5.058596
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6,026
NCc1cccc2ccccc12
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4261 0.7650 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 -0.6493 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 -1.3587 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6900 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 0.7444 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 1.4433 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 1.4387 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 0.7488 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 -0.6650 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -1.3890 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -2.8999 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -3.5555 -0.9990 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 10 2 0 5 7 2 0 5 4 1 0 6 5 1 0 7 8 1 0 8 9 2 0 10 9 1 0 10 11 1 0 12 11 1 0 M END
8,355
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-0.808157
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-5.635478
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4.759271
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6,028
Nc1cccc2ccc(O)cc12
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.4366 0.6669 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 1.3814 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 0.6995 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 -0.7320 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -1.3955 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -0.6760 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 0.7400 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 1.3995 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -1.2600 -0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -1.4485 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 -0.7445 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 -2.8556 0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 10 1 0 5 6 2 0 5 4 1 0 6 7 1 0 7 8 2 0 9 6 1 0 10 12 1 0 11 10 2 0 M END
8,358
-0.745814
-1.973832
1.140891
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4.353822
-14,053.609658
6,029
O=c1[nH]c2ccccc2c(=O)o1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.4148 -0.7365 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 0.6658 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 1.3808 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 0.6850 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -0.7185 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2086 -1.4234 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -1.4375 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -2.6311 0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 -0.6386 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 0.7355 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 1.3367 0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 1.3465 -0.0025 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 12 1 0 4 5 2 0 5 7 1 0 6 5 1 0 7 9 1 0 7 8 2 0 10 11 2 0 10 9 1 0 12 10 1 0 M END
8,359
-5.808873
3.122593
-0.113251
-6.821894
-1.883028
4.938866
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C[C@H]1C[C@H](OC(=O)c2ccccc2O)CC(C)(C)C1
RDKit 3D 19 20 0 0 1 0 0 0 0 0999 V2000 1.1526 -0.0080 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 0.1523 -0.0942 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1377 -1.1853 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 -1.5789 -1.9653 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8006 -0.4975 -3.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 0.8796 -2.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 1.2436 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 0.8720 -2.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 1.9454 -3.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 -2.7759 -2.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 -3.9638 -2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 -4.0846 -1.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -5.1382 -2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -6.3958 -2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 -7.5783 -2.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -7.5184 -3.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -6.2887 -4.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4984 -5.0917 -3.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 -3.8978 -4.0838 O 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 7 1 0 7 2 1 0 8 6 1 0 9 6 1 0 10 11 1 0 4 10 1 6 11 12 2 0 13 14 2 0 13 11 1 0 15 14 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 13 1 0 19 18 1 0 M END
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RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 0.4225 2.0601 -2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 1.9336 -3.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 1.1935 -3.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 0.5784 -1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 0.7063 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 1.4417 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9662 -0.1599 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 -1.0861 -0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 -1.7647 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8722 -1.6334 -0.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 -2.6996 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 -3.5153 1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3556 -4.4374 2.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 -4.5573 3.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 -3.7585 2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 -2.8269 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -2.0462 1.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 7 1 0 4 5 2 0 6 5 1 0 7 8 1 0 8 9 1 0 9 11 1 0 10 9 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 15 14 1 0 16 15 2 0 17 16 1 0 M END
8,363
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CCCC[C@@H](CC)COC(=O)c1ccccc1O
RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 1.5513 -0.5131 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 0.7772 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 1.4016 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 2.0956 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 2.5219 2.0613 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7738 3.6099 2.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 3.1625 3.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 1.3333 2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 0.4772 2.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 -0.6584 2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -0.9477 3.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9685 -1.5265 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6131 -2.6088 2.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4092 -3.5005 1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5701 -3.3216 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -2.2649 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 -1.3615 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -0.3401 -0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 5 4 1 6 5 8 1 0 5 6 1 0 6 7 1 0 9 10 1 0 9 8 1 0 10 11 2 0 12 13 2 0 12 10 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 12 1 0 18 17 1 0 M END
8,364
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6,035
CCOC(=O)c1ccccc1O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 5.9247 -1.0173 2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 -1.4936 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 -2.5419 0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 -2.1463 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 -0.9752 -1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 -3.2725 -1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 -2.8948 -3.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 -3.8284 -4.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 -5.1885 -3.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 -5.5921 -2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8475 -4.6516 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7485 -5.0659 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 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
8,365
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0.368036
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6,036
CC[C@H](N)Cc1c[nH]c2ccccc12
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 3.4756 1.2516 1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 0.3561 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7775 -1.1389 1.0180 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6105 -2.0365 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 -2.0012 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -2.7092 2.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 -2.4089 2.9993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -1.4956 2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -0.9034 2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -0.0105 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 0.2847 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 -0.3057 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 -1.2131 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 -1.3628 0.2826 N 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 5 1 0 5 6 2 0 6 7 1 0 8 9 2 0 8 7 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 5 1 0 13 8 1 0 3 14 1 6 M END
8,367
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Cc1c(Cl)cccc1Cl
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8140 -0.0821 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -0.0775 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 1.0939 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 1.0780 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1438 -0.1411 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 -1.3323 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 -1.2805 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 -2.8110 -0.0570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 2.6787 0.1044 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 3 1 0 M END
8,368
1.147335
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6.193311
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6,039
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6916 1.2167 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 1.2158 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 -0.0007 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 -1.2164 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -1.2155 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 0.0010 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 0.0021 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 -2.7171 0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 -2.7191 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 -0.0018 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 2.7174 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 2.7194 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 12 1 0 2 1 1 0 2 11 1 0 3 2 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 8 1 0 6 5 1 0 7 6 1 0 10 3 1 0 M END
8,370
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6,042
O=C(O)c1ccccc1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5635 -1.2347 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 -0.1180 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 1.1600 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 1.3165 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 0.2134 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 -1.0615 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 0.1895 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 -0.8387 -0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 1.3171 0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 2.9980 -0.1059 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 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 10 4 1 0 M END
8,374
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5.717112
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6,043
CC(=O)c1ccccc1O
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3131 -0.5275 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 0.0581 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 1.2721 -0.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 -0.8310 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 -0.1835 -2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 -0.8827 -3.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -2.2792 -3.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -2.9514 -2.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -2.2413 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 -2.9112 -0.0955 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 9 10 1 0 M END
8,375
0.703184
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5.085808
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6,044
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.6720 -0.1103 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -0.0559 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 1.1559 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 1.2326 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0118 0.0501 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 -1.1830 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -1.2104 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 -2.5657 0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 -2.7221 0.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -3.4497 -0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4847 0.1056 -0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 1.2180 -0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0847 -0.9647 -0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 2.4612 0.2014 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 2.5127 0.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 3.4128 -0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 14 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 8 1 0 7 2 1 0 8 9 1 0 10 8 2 0 11 12 1 0 11 5 1 0 13 11 2 0 14 15 1 0 16 14 2 0 M CHG 6 8 1 9 -1 11 1 12 -1 14 1 15 -1 M END
8,376
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CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
RDKit 3D 30 30 0 0 0 0 0 0 0 0999 V2000 10.7159 8.5316 10.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7296 7.3986 10.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8949 6.9907 9.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 5.9025 9.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4172 4.5280 9.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 3.4509 10.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9100 2.0759 10.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8272 1.0013 10.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3494 -0.3680 11.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2272 -1.0614 10.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5992 -2.3513 10.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4388 -3.0851 9.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8475 -2.7267 8.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8467 -4.3523 10.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0799 -4.3296 11.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6111 -5.4418 12.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9220 -6.5909 11.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6817 -6.6286 10.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1302 -5.5266 9.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8334 -5.7125 8.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5417 -6.3540 7.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 -5.1661 8.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -5.2277 6.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2657 -6.3376 6.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 -6.1210 6.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 -6.6971 8.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 -6.0128 9.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5659 -4.5178 9.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 -4.1689 9.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -4.7576 10.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 9 1 0 12 14 1 0 12 11 1 0 13 12 2 0 14 15 2 0 15 16 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 22 1 0 24 23 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END
8,380
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2.373304
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6,049
COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.1131 -0.6124 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 -0.3560 -0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -1.3836 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9807 -1.1033 -2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 -2.1187 -3.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 -3.4386 -3.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 -3.7548 -1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 -2.7342 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -4.5158 -3.8922 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -4.1982 -4.9184 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 -5.6721 -3.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 0.2731 -2.9139 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 1.1046 -2.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 0.4869 -4.1230 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 8 1 0 9 11 1 0 9 6 1 0 10 9 2 0 12 4 1 0 12 13 1 0 14 12 2 0 M CHG 4 9 1 11 -1 12 1 13 -1 M END
8,385
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4.70757
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CCCCOc1cc(N)ccc1C(=O)OCCN(CC)CC
RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 5.2021 -6.5339 2.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 -5.6890 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2507 -4.7964 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 -3.9390 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1339 -3.0300 -0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 -3.4322 -0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3092 -2.4684 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4865 -2.8851 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6741 -4.1737 -2.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6519 -5.1230 -2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4654 -4.7386 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8301 -6.4401 -2.4735 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2871 -1.0440 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2142 -0.2752 -0.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1574 -0.6612 -0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0976 0.7163 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7712 0.9115 1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7409 2.3250 2.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3005 2.5883 3.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7945 2.3812 3.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 3.0715 1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2190 2.8152 2.4902 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 6 2 0 7 13 1 0 8 7 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 6 1 0 12 10 1 0 13 15 1 0 14 13 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 18 1 0 21 22 1 0 M END
8,387
-2.059474
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4.789204
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6,052
Cc1ccc(O)cc1N(C)C
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8130 -0.4429 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -0.2536 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 1.0295 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 1.1432 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 0.0094 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 -1.2604 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 -1.3670 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4866 0.0909 -0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 2.1857 -0.2636 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 3.3717 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 2.5133 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 7 6 1 0 8 5 1 0 9 3 1 0 9 11 1 0 10 9 1 0 M END
8,389
-0.425834
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6,053
Cc1ccc(N)cc1[N+](=O)[O-]
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9787 -0.0517 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 0.0354 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 1.2170 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 1.2218 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 0.0196 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -1.1771 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 -1.1520 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 0.0117 0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 2.5485 -0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 2.6204 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 3.5290 -0.3719 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 5 8 1 0 6 5 1 0 7 6 2 0 9 3 1 0 9 10 1 0 11 9 2 0 M CHG 2 9 1 10 -1 M END
8,390
3.147551
-4.125999
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3.809594
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6,054
Cc1ccc(O)c([N+](=O)[O-])c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0224 0.1067 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 0.1400 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 1.3298 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 1.3463 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3783 0.1504 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 -1.0523 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2849 -1.0522 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7126 0.0848 -0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 2.6254 -0.4814 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 3.6457 -0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5305 2.6465 -0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 8 5 1 0 9 4 1 0 10 9 1 0 11 9 2 0 M CHG 2 9 1 10 -1 M END
8,391
-2.74169
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0.432702
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3.929324
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6,055
Cc1cc(OC(=O)N(C)C)n(C(C)C)n1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 0.9390 -0.4224 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 0.3839 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 1.6949 0.4824 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 2.1168 0.2078 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 1.0785 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -0.0677 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 1.3621 -0.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 0.4504 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9085 -0.6008 -1.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6102 0.9009 -1.2383 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 2.2007 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5534 0.1281 -2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 3.5288 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 4.4089 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6884 3.9282 1.8578 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 6 2 0 5 4 1 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 15 1 0 14 13 1 0 M END
8,393
3.853706
2.245088
-0.103151
-5.869496
0.710217
6.579713
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6,057
CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1
RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 11.4253 0.1609 -2.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2422 0.0990 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0040 0.4488 -2.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7017 1.7611 -2.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3749 2.6617 -1.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3525 1.9260 -2.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 3.2746 -3.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5326 4.0439 -3.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5150 3.6055 -4.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9819 4.4993 -5.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4961 5.8054 -5.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5077 6.2184 -5.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 5.3592 -4.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0252 6.7070 -7.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 7.8654 -7.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0621 6.1010 -7.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4709 4.8176 -7.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9468 4.0131 -6.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5064 4.1253 -8.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1545 2.9895 -7.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1466 2.3473 -8.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5044 2.8228 -9.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8587 3.9455 -10.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8667 4.5901 -9.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 4 5 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 13 2 0 13 8 1 0 14 11 1 0 15 14 2 0 16 17 2 0 16 14 1 0 17 18 1 0 18 10 1 0 19 20 2 0 19 17 1 0 21 20 1 0 22 21 2 0 23 22 1 0 23 24 2 0 24 19 1 0 M END
8,395
1.932045
-6.723536
0.331392
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-1.659894
4.574234
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6,059
Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 2.3040 -0.7206 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -1.4038 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -0.6898 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 0.6777 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 1.4059 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 2.6327 0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 0.6211 0.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3529 -0.6842 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 -1.3821 -0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 -1.4351 -0.0771 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 1.3696 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 0.7561 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 1.3744 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 1 2 0 2 3 1 0 3 4 2 0 4 11 1 0 5 4 1 0 5 6 2 0 5 7 1 0 8 7 2 0 9 8 1 0 9 3 1 0 10 8 1 0 12 13 2 0 12 11 1 0 M END
8,397
-3.344392
-6.589756
0.709616
-6.174263
-2.391881
3.782383
-17,847.329405
6,061
O=C(c1ccccc1)[C@@H](O)c1ccccc1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 -1.6097 -1.2920 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 -0.8900 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -0.4309 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 -0.3656 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 -0.7809 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 -1.2387 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0961 0.0366 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6780 1.2358 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 0.9587 2.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 2.6048 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 2.9682 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 4.2741 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 5.2286 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 4.8757 1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 3.5733 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -0.9616 0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 7 1 0 4 5 2 0 6 5 1 0 7 16 1 1 7 8 1 0 8 9 2 0 10 8 1 0 10 15 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END
8,400
-2.327569
3.037816
-0.929214
-6.582434
-1.891191
4.691243
-18,807.278708
6,063
Nc1ccc([SH]([O])c2ccc(N)cc2)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.2169 -1.4863 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -1.3707 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 -0.7503 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 -0.2184 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -0.3292 2.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 -0.9677 1.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 -1.0291 2.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -0.5312 -0.3241 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 0.3176 0.6029 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3053 -2.2337 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -2.5894 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -3.8748 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 -4.8264 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 -4.4464 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -3.1554 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 -6.1317 0.1144 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 6 5 1 0 6 7 1 0 8 10 1 0 8 3 1 0 8 9 1 0 10 11 2 0 11 12 1 0 13 16 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 M RAD 1 9 2 M END
8,402
-1.698685
-5.517322
0.387091
-5.461325
-0.23946
5.221865
-28,500.256425
6,064
O=C(C1CCCCC1)C1CCCCC1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.5143 1.6513 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 1.2738 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -0.1534 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 -1.2287 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 -0.7909 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 0.6198 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 -1.5865 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -0.7766 2.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -3.0186 1.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 -3.1504 3.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -3.0556 4.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 -4.0199 4.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8783 -3.8056 2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 -3.9655 1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 4 1 0 3 2 1 0 4 7 1 0 5 6 1 0 5 4 1 0 7 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 12 11 1 0 13 12 1 0 14 9 1 0 14 13 1 0 M END
8,403
0.498938
-1.457879
-1.570564
-6.247734
-0.340142
5.907592
-15,888.187958
6,067
O=Cc1ccccc1C(=O)O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5804 -1.3268 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 -0.2412 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 1.0591 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 1.3334 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3087 0.2211 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -1.0844 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 0.2349 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 1.1990 -0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 2.8385 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 3.6270 0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 3.2694 -0.1886 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 5 1 0 8 7 2 0 9 4 1 0 9 10 2 0 11 9 1 0 M END
8,406
-1.004675
-6.608064
-0.025899
-7.270882
-2.786446
4.484436
-14,534.622149
6,068
O=[N+]([O-])c1ccccc1Nc1ccccc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 0.1854 1.6122 3.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 0.9185 3.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 0.2900 2.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 0.3306 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 1.0343 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 1.6743 1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -0.2392 0.3106 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -1.4170 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 -2.3959 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9041 -3.5875 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9313 -3.8803 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 -2.9597 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 -1.7465 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -0.8638 -1.6432 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2148 0.1550 -1.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 -1.1500 -2.3200 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 4 1 0 5 6 2 0 6 1 1 0 7 8 1 0 7 4 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 14 1 0 16 14 2 0 M CHG 2 14 1 15 -1 M END
8,407
-2.239621
-1.391706
3.5755
-5.725275
-2.307525
3.41775
-19,678.133004
6,069
O=C(O)c1ccccc1SSc1ccccc1C(=O)O
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.9378 -2.3958 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 -1.7569 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -0.3818 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 0.3845 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -0.2571 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 -1.6501 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 0.4864 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 1.4532 -1.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 -0.0427 -1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6277 2.1378 0.8672 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 2.9727 0.2085 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 2.9853 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 2.2006 -2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 2.1963 -3.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 2.9515 -4.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 3.7173 -3.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 3.7595 -2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 4.6835 -1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 5.7599 -1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 4.2614 -1.5813 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 9 1 0 7 5 1 0 8 7 2 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 12 1 0 18 20 1 0 18 19 2 0 M END
8,409
-1.256557
-9.445306
-0.529221
-6.351137
-2.062623
4.288514
-44,539.407181
6,070
CCCCCCC1=CC(=O)C[C@@H](c2ccc3c(c2)OCO3)C1
RDKit 3D 22 24 0 0 1 0 0 0 0 0999 V2000 4.6365 3.4514 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 3.2169 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 2.7270 1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 2.3388 3.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 3.4825 4.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 3.6652 3.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7174 4.7334 4.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9706 5.9733 4.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 7.0481 5.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7150 8.1771 4.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9082 6.6860 6.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0598 5.5554 7.1346 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0411 4.3560 6.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 5.9660 7.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 7.1384 7.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 7.4015 7.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 6.5629 8.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 5.4128 8.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9630 5.1358 8.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 7.0608 8.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 8.3416 8.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 8.4610 7.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 7 13 1 0 8 7 2 0 8 9 1 0 9 11 1 0 10 9 2 0 11 12 1 0 12 14 1 6 13 12 1 0 14 19 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 20 1 0 17 18 2 0 19 18 1 0 21 20 1 0 22 16 1 0 22 21 1 0 M END
8,410
-1.128252
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1.129125
-5.540238
-1.200022
4.340216
-26,235.147213
6,071
COc1cc(-c2ccc(N)c(OC)c2)ccc1N
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 0.9610 0.2019 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 0.4451 -2.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 -0.6241 -2.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 -0.2893 -3.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 -1.3240 -3.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 -2.6438 -3.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 -2.9810 -2.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -1.9401 -2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 -4.3812 -2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 -4.6732 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -5.9828 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 -7.0653 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 -6.7722 -2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 -5.4571 -2.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -8.3661 -0.9764 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 -6.3568 0.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 -5.3404 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 1.0495 -3.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 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 7 9 1 0 9 10 2 0 10 11 1 0 11 16 1 0 12 15 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 16 17 1 0 18 4 1 0 M END
8,411
-0.858538
0.443312
0.949407
-4.536138
0.027211
4.563349
-21,852.299987
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c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1
RDKit 3D 20 23 0 0 0 0 0 0 0 0999 V2000 2.4787 0.6488 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -0.7675 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 -1.4071 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -0.6565 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 0.7738 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 1.4040 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 1.4811 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 0.7847 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -0.6419 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 -1.3337 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 -1.4152 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 -2.5633 0.7194 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7582 -3.2892 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 -4.5198 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8927 -5.2888 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0890 -4.8665 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1260 -3.6790 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9677 -2.8645 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9259 -1.6331 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7591 -0.9101 -0.6084 C 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 10 1 0 5 7 1 0 6 5 1 0 7 8 2 0 9 8 1 0 9 11 1 0 10 9 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 20 19 2 0 20 11 1 0 M END
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CC(=O)Nc1cc([As]2SC[C@H](CO)S2)ccc1O
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 2.7764 0.6701 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 0.1421 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -0.2797 1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 0.1961 1.9524 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9906 0.3141 1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5911 1.5857 1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 1.7559 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 0.6627 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0814 -0.6130 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 -0.7709 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2623 -2.0576 0.0961 As 0 0 0 0 0 3 0 0 0 0 0 0 8.5879 -3.2015 2.0834 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8654 -4.8091 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5414 -4.6430 0.8173 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7805 -3.6071 -0.7070 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9650 -6.0030 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7869 -5.9062 -0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 2.6508 2.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 6 2 0 5 4 1 0 6 18 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 11 9 1 0 11 12 1 0 13 12 1 0 14 13 1 0 15 11 1 0 15 14 1 0 14 16 1 6 17 16 1 0 M END
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NC(=O)Nc1ccc([As](SCC(=O)O)SCC(=O)O)cc1
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.4855 0.8687 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 1.0127 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 0.2215 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 -0.6998 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 -0.8381 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -0.0659 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -0.1507 -0.4284 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 -1.1838 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -0.9669 -0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 -2.4208 0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 0.4725 -0.0933 As 0 0 0 0 0 3 0 0 0 0 0 0 3.6720 0.9762 2.1775 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 1.4837 2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 0.3621 2.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.5272 1.5475 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0856 -0.8686 2.5513 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1038 -1.7448 -0.1872 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8504 -1.7036 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5894 -2.9855 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9027 -3.8218 -1.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8744 -3.1314 0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 11 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 1 0 8 10 1 0 9 8 2 0 11 12 1 0 12 13 1 0 14 13 1 0 14 16 1 0 15 14 2 0 17 11 1 0 18 19 1 0 18 17 1 0 19 21 1 0 20 19 2 0 M END
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c1ccc2cc3ccccc3cc2c1
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 -3.6606 0.7130 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 -0.7132 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 -1.4070 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -0.7224 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -1.4031 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -0.7222 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -1.4065 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -0.7124 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 0.7139 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 1.4077 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 0.7231 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.4038 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 0.7228 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 1.4071 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 5 1 0 4 3 2 0 6 7 1 0 6 5 2 0 8 7 2 0 9 8 1 0 10 9 2 0 10 11 1 0 11 6 1 0 12 11 2 0 12 13 1 0 13 4 1 0 14 13 2 0 14 1 1 0 M END
8,418
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6,079
COc1ccc(C=O)cc1OC
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.5240 -1.5312 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3963 -0.1730 0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 0.2582 1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 1.6314 2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 2.1631 3.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5036 1.3585 4.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6790 0.0177 3.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9869 -0.5326 2.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 1.9389 5.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1457 3.0970 5.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 2.3126 1.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 3.6838 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 9 1 0 7 6 1 0 8 7 2 0 9 10 2 0 11 12 1 0 11 4 1 0 M END
8,419
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COc1ccc(CCN)cc1OC
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.7221 -2.0910 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 -0.9180 0.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -1.0642 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 0.1294 1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 0.0645 2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 -1.1601 3.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -2.3297 2.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 -2.2889 1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 -1.2053 4.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2154 -1.0764 4.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0686 -1.1785 5.5108 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 1.3637 1.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 1.7575 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 9 1 0 7 6 2 0 8 7 1 0 10 9 1 0 10 11 1 0 12 4 1 0 13 12 1 0 M END
8,421
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COc1ccc(C[C@H](C)N)cc1OC
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 4.6363 -0.6257 3.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 -0.9760 2.5390 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8107 0.0396 1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 1.4495 1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4354 1.7619 2.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 3.0421 3.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 4.0721 2.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 3.7720 2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 2.4755 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 5.3099 3.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 6.3806 3.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 3.2913 3.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 3.6010 5.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 -2.3652 2.0597 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 4 1 0 3 2 1 0 4 5 2 0 5 6 1 0 6 12 1 0 7 6 2 0 7 10 1 0 8 7 1 0 9 4 1 0 9 8 2 0 11 10 1 0 12 13 1 0 14 2 1 0 M END
8,423
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Oc1ccc(Cl)cc1Cc1ccccc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.7429 -0.3999 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -1.1267 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 -1.1103 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 -0.3616 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 0.3617 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 0.3433 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 -0.3163 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -1.6689 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -2.6401 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 -3.8568 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -4.1327 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 -3.1819 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 -1.9639 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1521 -3.5177 -2.1972 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 -2.4385 1.9023 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 7 1 0 4 5 2 0 6 5 1 0 8 7 1 0 8 9 2 0 9 10 1 0 9 15 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 12 1 0 M END
8,425
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CCCCCCCCCCCC(=O)N(CCO)CCO
RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 3.7241 -1.2840 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 0.2131 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 0.5323 -2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 0.1215 -3.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0497 0.5727 -4.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 -0.0745 -4.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4596 0.3209 -5.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8749 -0.2299 -5.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9897 -1.7594 -5.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4320 -2.2582 -4.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5423 -3.7955 -4.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9660 -4.2625 -4.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3454 -4.3497 -3.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8148 -4.5610 -5.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1755 -4.9768 -5.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2613 -6.3504 -4.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8731 -7.3585 -5.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5169 -4.3200 -7.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2164 -5.5803 -7.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3503 -6.3883 -8.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 8 1 0 9 10 1 0 11 10 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 12 1 0 15 16 1 0 17 16 1 0 18 14 1 0 19 18 1 0 20 19 1 0 M END
8,430
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CCOC(=O)N1CCNCC1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4479 0.6359 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 0.5793 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 1.8444 0.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2283 2.0615 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 1.2474 -1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 3.2973 -0.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 3.6609 -1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 5.0897 -1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 5.9920 -0.6993 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 5.6496 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 4.2313 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 6 1 0 4 3 1 0 5 4 2 0 6 11 1 0 7 6 1 0 8 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END
8,431
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CCC(=O)O[C@@H](C)c1ccccc1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 3.1137 0.5198 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -0.4755 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 0.1875 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3536 1.3548 1.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 -0.7123 2.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 -0.2375 3.6241 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1984 -1.0683 4.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 -0.3657 3.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9069 -1.5563 3.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2948 -1.6815 3.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1089 -0.6186 3.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5265 0.5713 3.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1366 0.6969 3.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 1 8 6 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 M END
8,432
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O=C(CC(=O)c1ccccc1)c1ccccc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4667 3.5997 -3.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 2.4527 -3.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 1.5317 -2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 1.7630 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 2.9269 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 3.8366 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 0.8248 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 1.1122 1.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 -0.5381 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 -0.4831 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9044 -0.5255 -1.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2555 -0.4005 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6481 -0.5062 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 -0.4431 1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9535 -0.2633 2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5730 -0.1460 3.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7225 -0.2191 1.9630 C 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 7 1 0 6 5 1 0 7 8 2 0 9 7 1 0 10 9 1 0 10 12 1 0 11 10 2 0 12 17 1 0 13 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 16 2 0 M END
8,433
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O=Cc1ccc2c(c1)OCO2
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.3702 -0.5246 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 0.7728 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 0.5584 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 -0.8120 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -1.5076 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -1.3048 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 -0.3571 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 1.0185 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 1.5036 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -0.8312 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 -0.1117 0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 9 2 0 4 3 1 0 5 1 1 0 5 4 1 0 6 4 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 7 1 0 10 11 2 0 M END
8,438
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CNC(=O)Oc1ccc2c(c1)OCO2
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 3.7689 -1.4805 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -1.4127 -0.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -2.2122 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 -3.0847 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7552 -1.8689 1.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 -2.5392 2.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2507 -1.7136 3.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 -2.3558 4.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0561 -3.7443 4.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 -4.5564 3.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6087 -3.9291 2.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 -4.1053 5.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4318 -2.8883 6.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7300 -1.7948 5.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 4 3 2 0 5 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 12 1 0 10 9 2 0 11 10 1 0 12 13 1 0 14 13 1 0 M END
8,440
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CCCCCCCC[S@H]([O])[C@@H](C)Cc1ccc2c(c1)OCO2
RDKit 3D 22 23 0 0 1 0 0 0 0 0999 V2000 5.9349 -2.8403 -5.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4506 -1.5090 -5.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6105 -0.9026 -4.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9435 -1.6588 -4.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0951 -1.1008 -4.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3596 -1.8687 -2.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1838 -1.9664 -1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7915 -0.6282 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1794 -0.8258 -0.2943 S 0 0 2 0 0 0 0 0 0 0 0 0 6.1330 -1.1262 -1.3596 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9226 0.9536 0.2489 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6471 1.8572 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 0.9196 1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 2.2439 1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 2.6766 2.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1623 3.8927 3.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 4.6822 3.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 4.2855 2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 3.0459 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0616 5.8310 3.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1877 5.7368 4.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8799 4.5144 4.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 13 1 0 11 12 1 6 13 14 1 0 14 15 2 0 15 16 1 0 16 22 1 0 17 16 2 0 17 20 1 0 18 17 1 0 19 14 1 0 19 18 2 0 20 21 1 0 22 21 1 0 M RAD 1 10 2 M END
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CC(=O)Nc1ccccc1C
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9877 0.2827 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 0.1983 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 1.3440 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 1.3048 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 0.0909 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 -1.0728 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 -1.0253 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -2.1739 -0.5639 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 -3.4728 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 -3.8492 -1.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -4.4393 -0.9685 C 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 7 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 M END
8,443
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OCCOc1ccc(Cl)cc1Cl
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.5863 -0.2946 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 0.8457 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 0.7425 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -0.5412 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -1.6830 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -1.5500 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -2.9916 -0.1558 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 -0.7057 1.0775 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 1.7975 0.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 3.1201 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 4.0296 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 3.7031 -0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 9 1 0 3 4 2 0 4 8 1 0 5 4 1 0 6 5 2 0 7 6 1 0 10 11 1 0 10 9 1 0 12 11 1 0 M END
8,444
-1.768869
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6,103
COc1ccc(C)cc1N
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8038 0.0826 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 0.1245 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 1.3468 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 1.4273 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 0.2337 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -0.9835 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -1.0362 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.4109 -0.8559 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 -0.7338 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 2.6309 -0.2388 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 10 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 1 0 M END
8,445
0.7723
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0.492526
5.469488
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6,106
Oc1ccc(Cl)cc1Cl
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3916 -0.0561 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 1.1811 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 1.2729 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 0.0860 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 -1.1566 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 -1.2186 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 -2.7877 0.0083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 0.1692 -0.0490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 2.4581 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 6 7 1 0 8 4 1 0 9 3 1 0 M END
8,449
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