Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files
xet
Community
1
index
int64
SMILES
string
sdf
string
cid
int64
dipole x
float64
dipole y
float64
dipole z
float64
homo
float64
lumo
float64
Y
float64
scf energy
float64
8,093
CC(=O)c1ccccc1[N+](=O)[O-]
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.7418 -0.8311 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 0.0510 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 0.0258 -1.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 1.1501 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 2.4690 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 3.5498 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 3.3341 1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 2.0348 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 0.9664 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 -0.3866 1.7968 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 -1.3024 1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 -0.5291 2.8059 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 9 2 0 5 4 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 8 1 0 10 12 1 0 11 10 2 0 M CHG 2 10 1 12 -1 M END
11,346
-1.655444
4.266081
1.675632
-6.990605
-2.726581
4.264024
-16,037.968149
8,094
CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 1.2247 0.2566 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 -0.5632 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 0.3623 -1.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 -0.1791 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 -1.4741 -1.5954 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 -1.4843 -1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9134 -0.2153 -1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8336 0.6394 -1.5932 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8526 2.0938 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2939 0.0575 -2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8353 1.1629 -2.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0244 -1.1437 -2.3084 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5145 -2.4508 -2.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2313 -3.4224 -2.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1496 -2.5968 -2.0636 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 -3.9490 -2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4629 -1.0367 -2.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 1 0 8 4 1 0 10 7 1 0 11 10 2 0 12 13 1 0 12 10 1 0 13 15 1 0 14 13 2 0 15 16 1 0 15 6 1 0 17 12 1 0 M END
11,347
-5.050674
0.897226
0.990769
-5.551123
-0.435382
5.11574
-22,700.505708
8,095
O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3309 -0.0172 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 1.2271 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 1.3338 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 0.1709 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -1.0801 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 -1.1783 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 -2.3667 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 0.1842 -0.2755 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 0.9159 -1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 -0.5931 0.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 2.6752 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 3.5975 -0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 2.7885 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 4 1 0 8 10 1 0 9 8 2 0 11 13 1 0 12 11 2 0 M CHG 4 8 1 10 -1 11 1 13 -1 M END
11,348
-4.483861
-4.85674
0.198772
-7.423266
-2.952435
4.470831
-19,495.518285
8,096
O=c1c(O)c(-c2ccccc2)oc2ccccc12
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 -1.4957 0.0651 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 1.2242 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 1.1412 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 -0.1103 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -1.2745 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -1.1795 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -0.1740 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 -1.2791 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 -1.1823 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6231 -2.2339 -0.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 0.1643 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 0.4161 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3615 1.7167 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4663 2.7922 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 2.5690 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 1.2489 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 1.0747 -0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 -2.5527 -0.3999 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 4 1 0 8 18 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 9 1 0 11 16 2 0 12 11 1 0 13 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 7 1 0 M END
11,349
-0.444228
3.048397
0.130039
-5.787862
-1.953777
3.834084
-21,858.703445
8,097
CC(C)(C)c1ccc(O)c(-c2ccccc2)c1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.7485 -1.3020 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 0.1609 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 0.3722 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 0.3878 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 1.1589 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 2.5396 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8725 3.5177 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 3.0725 -3.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 1.7069 -3.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 0.7640 -2.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 4.0080 -4.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 4.9596 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 5.9074 -2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 7.2446 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 7.6680 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 6.7397 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 5.4016 -0.5204 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 6 2 0 5 2 1 0 7 12 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 11 8 1 0 12 17 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 16 2 0 17 16 1 0 M END
11,351
0.137638
-1.256756
-0.903151
-5.635478
-0.492526
5.142952
-18,932.973126
8,100
CN(C)c1cc(F)c([N][N]c2cc(F)ccc2F)cc1F
RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 0.8381 -0.1120 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -0.2377 -0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 -1.5355 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 0.4104 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 1.7804 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 2.4540 2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 1.8079 2.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 0.4651 2.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -0.2227 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 -0.2038 3.3836 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9296 2.4024 3.9899 N 0 0 0 0 0 2 0 0 0 0 0 0 4.6186 3.6098 4.2134 N 0 0 0 0 0 2 0 0 0 0 0 0 5.3360 4.1978 5.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0452 5.5405 5.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 6.2228 6.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 5.5643 7.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 4.2306 7.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 3.5408 6.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8718 3.5967 7.8139 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 6.1913 4.8431 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 2.4717 0.3201 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 11 1 0 8 7 1 0 8 10 1 0 9 8 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 17 16 1 0 17 19 1 0 18 17 2 0 20 14 1 0 21 5 1 0 M RAD 2 11 2 12 2 M END
11,354
-1.790285
-2.068355
-2.193434
-5.621872
-2.370112
3.251761
-30,031.891227
8,102
CCc1ccccc1N
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 3.6022 -0.1271 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -0.0137 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1251 0.0038 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 1.2185 2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 1.2791 3.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 0.0886 3.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9528 -1.1353 3.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 -1.1965 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 -2.4436 1.4980 N 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 7 6 1 0 8 7 2 0 9 8 1 0 M END
11,357
0.771975
-1.060616
-1.057961
-5.325268
0.288441
5.613709
-9,965.67219
8,104
Nc1cccc2cccnc12
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.4097 0.7235 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 1.4357 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 0.7358 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 -0.6925 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 -1.4095 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -0.6858 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1943 -2.7825 -0.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 -1.4287 -0.1034 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3074 -0.7894 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 0.6208 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 1.3754 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 11 2 0 3 2 1 0 4 3 1 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 4 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END
11,359
0.060264
0.283695
0.935602
-5.172884
-1.129272
4.043612
-12,443.483248
8,106
Cn1cnc2[nH]c(N)nc(=O)c21
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 0.9549 -0.0112 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -0.0221 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 -1.1039 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5294 -0.7917 -0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 0.5652 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 1.0894 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 2.5170 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 3.0028 -0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 3.3037 -0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 2.7745 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 1.4222 -0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 3.5979 -0.1827 N 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 2 0 5 6 2 0 6 2 1 0 7 9 1 0 7 6 1 0 8 7 2 0 10 11 1 0 10 9 2 0 11 5 1 0 12 10 1 0 M END
11,361
2.882573
-2.666872
0.795668
-5.899428
-0.462594
5.436835
-15,833.041154
8,107
Cl[As]1c2ccccc2Nc2ccccc21
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 3.6526 0.8854 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 -0.4785 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -1.3214 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -0.8411 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 0.5369 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 1.3885 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 1.1068 0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 0.5382 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 1.3911 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 0.8893 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 -0.4743 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -1.3184 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 -0.8395 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -2.1356 -0.1715 As 0 0 0 0 0 3 0 0 0 0 0 0 -0.0006 -2.6917 2.0614 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 5 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 8 1 0 14 4 1 0 14 13 1 0 14 15 1 0 M END
11,362
0.001411
4.284424
-2.427994
-5.581055
-1.586424
3.994631
-87,438.931987
8,108
CC(=O)C(=O)c1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4362 0.1836 2.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 -0.3899 2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -1.5007 2.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 0.5153 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 1.3452 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 0.3661 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 1.1917 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 1.1362 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9716 0.2578 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2809 -0.5618 1.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 -0.5137 2.0322 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 2 0 6 4 1 0 6 11 2 0 7 6 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END
11,363
1.442229
0.63073
0.618624
-6.530732
-2.451746
4.078987
-13,557.091635
8,110
CC(=O)N(Cl)c1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0826 -1.1628 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 -0.1428 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -0.2039 0.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 0.9287 0.8773 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 1.9190 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 1.5359 2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 2.5120 3.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 3.8645 3.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 4.2415 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 3.2709 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 0.9887 0.7178 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 8 1 0 10 5 1 0 10 9 2 0 11 4 1 0 M END
11,365
1.548527
0.736143
0.472966
-6.432771
-1.638125
4.794646
-24,485.007572
8,111
COc1cc(/C=C2/CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 1.4394 1.6071 5.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 1.4120 3.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 0.4712 2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7761 0.3742 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -0.5506 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -1.3602 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -1.2686 2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -0.3424 3.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 -2.0816 2.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 -2.7460 1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -2.7348 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 -3.0379 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 -4.3079 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 -4.1192 2.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4546 -4.4884 2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1177 -4.4841 3.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 -4.2708 5.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2628 -4.2946 6.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6532 -4.5331 6.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2680 -4.7582 5.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5063 -4.7403 3.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3772 -4.5508 7.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7824 -4.1073 7.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3928 -3.8457 7.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -3.4891 2.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 -3.5416 4.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 1.1689 1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 9 1 0 7 8 1 0 10 9 2 0 10 25 1 0 11 10 1 0 12 11 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 25 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 23 1 0 19 18 2 0 19 22 1 0 20 19 1 0 21 16 1 0 21 20 2 0 23 24 1 0 25 26 2 0 27 4 1 0 M END
11,366
-2.01535
2.177767
1.091209
-5.259961
-1.907518
3.352443
-33,406.258613
8,117
Nc1ccc2ncccc2c1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.4369 -0.6543 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 -1.4084 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -0.7572 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 0.6754 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 1.3564 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 0.6624 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 -0.7650 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -1.4514 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6365 -1.4279 -0.1382 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 1.4109 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3305 0.7590 0.0258 C 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 10 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 9 7 1 0 10 11 2 0 11 1 1 0 M END
11,373
-1.885559
-2.495471
1.086777
-5.464046
-1.131994
4.332052
-12,443.353174
8,118
Oc1ccc2ncccc2c1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.4280 -0.6587 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 -1.4110 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 -0.7565 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 0.6766 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 1.3634 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 0.6697 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 -0.7505 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 -1.4512 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 -1.4595 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 1.4106 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 0.7559 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 8 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 9 1 0 7 8 1 0 10 4 1 0 10 11 2 0 11 1 1 0 M END
11,374
-1.140776
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0.001405
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4.563349
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8,120
Oc1cnc2ccccc2c1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.4097 -0.7240 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3965 0.6924 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2002 1.3752 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 0.6711 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 -0.7605 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -1.4359 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -1.4323 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 -0.6893 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 0.7324 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 1.3885 -0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 -1.2111 -0.0333 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 5 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 4 1 0 11 8 1 0 M END
11,376
-0.435411
-3.11353
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4.693964
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8,121
Nc1ccc2cccnc2c1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.4291 0.6440 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.3958 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 0.7440 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -0.6884 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -1.3767 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -0.6884 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 0.7377 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 1.4271 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -1.3472 -0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 -1.4220 -0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 -0.7660 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 6 1 0 10 4 1 0 10 11 2 0 11 1 1 0 M END
11,377
1.964044
1.380296
1.120605
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4.361985
-12,443.37369
8,122
O=c1ccc2ccc[nH]c-2c1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.4529 0.7086 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -0.6608 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 -1.3344 0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -0.7254 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 -1.4511 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 -0.7985 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -1.4135 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 0.6812 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 1.3894 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.7310 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 1.4017 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 5 2 0 4 3 1 0 6 7 2 0 6 5 1 0 8 6 1 0 9 8 2 0 9 10 1 0 10 11 2 0 10 4 1 0 11 1 1 0 M END
11,378
7.501086
1.075396
0.027861
-5.178327
-1.934729
3.243597
-12,983.381192
8,123
Nc1ccc2ccccc2n1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.4076 0.7091 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 -0.7057 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -1.3903 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -0.6885 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 0.7419 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 1.4177 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 1.4105 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 0.6878 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 -0.7423 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -1.4038 -0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5142 -1.4892 -0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 4 1 0 11 9 1 0 M END
11,379
-1.591866
1.116973
0.967964
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-1.034033
4.582397
-12,443.643238
8,124
CCN(CC)c1nc(Cl)nc(N(CC)CC)n1
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 2.9721 -3.7694 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -2.6455 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -1.5488 0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -0.3552 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 -0.4022 2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 -1.6585 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 -0.6378 -0.7021 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 -0.8077 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 -1.9131 -2.2132 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0452 -2.8252 -2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 -2.8053 -1.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3187 -4.2867 -3.0833 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6662 0.1799 -1.4795 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8687 0.0444 -2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6612 0.4086 -3.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4547 1.4076 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6305 2.4758 -1.4333 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 1 0 6 7 2 0 6 3 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 8 1 0 13 16 1 0 14 13 1 0 15 14 1 0 17 16 1 0 M END
11,380
-0.670012
3.579194
2.333696
-6.179706
-0.394565
5.78514
-31,707.151888
8,125
Oc1cccc(-c2ccccc2)c1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 -1.4150 -0.0767 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -1.0226 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 -0.9318 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 0.1061 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 1.0497 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 0.9601 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 0.2007 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 1.4516 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 1.5491 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 0.3966 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -0.8449 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -0.9512 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 2.7498 -0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 7 1 0 13 9 1 0 M END
11,381
-1.187488
0.564021
0.251211
-5.864053
-0.707496
5.156557
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8,126
[C][N]C(=C\c1ccc(O)cc1)/C(=C\c1ccc(O)cc1)[N][C]
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 0.5786 -0.4571 0.2685 C 0 0 0 0 0 1 0 0 0 0 0 0 1.7180 -0.2162 0.0622 N 0 0 0 0 0 2 0 0 0 0 0 0 3.0751 -0.0111 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 1.0039 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 2.0449 -1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 2.2257 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 3.2567 -2.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 4.1418 -3.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3355 3.9839 -3.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 2.9528 -2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 5.1677 -4.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 -0.9578 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -1.6714 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4897 -1.8656 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 -1.7427 -2.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2284 -1.9870 -3.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5713 -2.3617 -3.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3732 -2.5075 -2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8299 -2.2720 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -2.6072 -4.9898 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -1.0640 1.9823 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3398 -1.1274 3.1209 C 0 0 0 0 0 1 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 12 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 5 1 0 11 8 1 0 12 21 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 18 1 0 18 19 2 0 19 14 1 0 20 17 1 0 21 22 1 0 M RAD 4 1 2 2 2 21 2 22 2 M END
11,382
1.678321
1.857412
-6.514638
-5.757929
-2.087113
3.670816
-25,931.118738
8,127
CCOc1ccccc1NC(C)=O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8042 0.6039 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 1.2842 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 0.2860 0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 0.6540 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 1.9497 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1827 2.2059 1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1084 1.1683 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -0.1359 1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3685 -0.4057 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 -1.6779 0.8372 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 -2.8759 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 -3.0100 0.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 -4.0461 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 4 1 0 9 8 2 0 10 9 1 0 11 10 1 0 11 12 2 0 13 11 1 0 M END
11,383
-4.500992
1.580979
-0.493468
-5.523911
-0.127894
5.396018
-16,166.521949
8,128
Nc1ccc2nc3ccccc3cc2c1
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.6385 -0.6715 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 0.7536 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3828 1.4083 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 0.6775 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -0.7661 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -1.4094 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -1.4640 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 -0.7715 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 -1.4157 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 -0.6843 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 0.7504 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 1.3997 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 0.6727 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 1.3623 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9147 -1.2846 0.1361 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 14 1 0 4 5 2 0 5 7 1 0 6 5 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 15 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 8 1 0 14 13 2 0 M END
11,384
2.069537
-2.200256
-1.048505
-5.18649
-1.741529
3.444961
-16,624.110867
8,129
Nc1ccc2cc3ccccc3nc2c1
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.6373 -0.6794 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 0.7450 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 1.4035 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 0.6777 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 -0.7656 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 -1.4132 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 -1.4588 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -0.7602 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -1.3974 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 -0.6644 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 0.7719 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 1.4167 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 0.6867 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 1.3693 -0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 1.4656 -0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 12 2 0 11 10 1 0 12 13 1 0 13 14 2 0 13 8 1 0 14 4 1 0 15 11 1 0 M END
11,385
2.189385
-1.314255
1.058225
-5.221865
-1.717038
3.504826
-16,624.14361
8,134
O=[N+]([O-])c1ccc2ccccc2c1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 2.4243 0.7387 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 -0.6772 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -1.3892 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 -0.7172 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -1.4249 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -0.7277 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 0.6844 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 1.3847 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 0.7164 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 1.4189 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -1.4775 0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -2.7066 -0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7055 -0.8287 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 9 2 0 5 4 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 8 1 0 11 6 1 0 11 13 1 0 12 11 2 0 M CHG 2 11 1 13 -1 M END
11,392
4.78181
2.250587
-0.001838
-6.508963
-2.46263
4.046333
-16,065.465926
8,135
O=C(O)Cc1ccc2ccccc2c1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 2.5932 0.8810 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -0.5329 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -1.2974 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 -0.6843 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 -1.4417 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -0.8339 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 0.5889 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 1.3508 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 0.7453 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 1.5049 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -1.6494 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 -1.8620 1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2940 -2.0587 1.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2696 -1.8689 2.3437 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 6 11 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 1 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END
11,393
4.55029
1.374523
-2.16378
-6.26134
-1.493905
4.767435
-16,701.49421
8,136
CC(=O)Nc1ccc2ccccc2c1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.9931 -0.8165 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 -0.9583 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 -2.0305 1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 0.2073 0.5594 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5948 0.4210 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 -0.5688 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -0.2650 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8223 -1.2622 1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1586 -0.9551 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6170 0.3654 1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 1.3543 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 1.0692 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 2.0591 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0585 1.7480 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 5 1 0 4 2 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 13 2 0 14 5 1 0 M END
11,394
-1.448461
2.937824
-0.873368
-5.551123
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4.579676
-16,161.101558
8,137
c1ccc2cc([N][N]c3ccc4ccccc4c3)ccc2c1
RDKit 3D 22 25 0 0 0 0 0 0 0 0999 V2000 -6.6555 5.2085 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6678 4.2194 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3320 2.8871 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 2.4763 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5985 1.1139 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 0.7426 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2514 1.7372 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 3.0683 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 3.4800 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 4.8459 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 -0.5917 0.0022 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.6868 -1.4739 -0.0764 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.2125 -2.8083 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8767 -3.1797 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -4.5422 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 -4.9532 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -6.2856 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 -7.2746 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 -6.9118 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 -5.5458 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 -5.1340 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 -3.8029 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 9 2 0 5 6 2 0 5 4 1 0 6 7 1 0 7 8 2 0 9 8 1 0 9 10 1 0 11 6 1 0 12 11 1 0 13 14 2 0 13 12 1 0 15 16 2 0 15 14 1 0 17 16 1 0 18 17 2 0 19 18 1 0 19 20 2 0 20 15 1 0 21 20 1 0 21 22 2 0 22 13 1 0 M RAD 2 11 2 12 2 M END
11,395
-0.000136
-0.000315
-0.000334
-5.654526
-2.372833
3.281693
-23,947.361734
8,138
Cc1ccc2ccc(C)cc2c1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 0.9065 0.0396 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4154 0.0296 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 1.1998 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 1.1974 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2541 -0.0562 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 -1.2518 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -1.2098 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6735 -0.0508 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 1.1315 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7043 2.3872 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 2.3979 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5057 3.6664 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 4 1 0 12 10 1 0 M END
11,396
-0.076457
0.139387
0.005019
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4.85179
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8,139
Oc1ccc2ccc(O)cc2c1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 1.2214 1.4144 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 0.7464 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 -0.6732 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 -1.3924 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 -0.7257 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 0.7104 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 1.3713 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 0.6620 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -0.7574 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -1.4354 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -1.4911 -0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 -1.3663 -0.0311 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 10 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 11 1 0 9 8 1 0 10 9 2 0 12 3 1 0 M END
11,397
-0.045737
2.650778
0.003919
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4.571513
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8,140
C[C@@H](CN)c1ccccc1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 1.1809 -0.0035 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 0.0361 -0.3146 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9703 -1.3828 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -2.1554 0.5502 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 0.8833 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 1.9982 -1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 2.7787 -2.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 2.4536 -3.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 1.3461 -3.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 0.5720 -2.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 3 4 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 5 1 0 M END
11,398
1.228526
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0.117009
6.402839
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8,141
CCOC(=O)c1cccc(N)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 5.3620 -0.3829 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 -0.8267 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.8730 -0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 -1.4758 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 -0.3080 -1.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8438 -2.6281 -2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -2.3314 -3.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 -3.3561 -4.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 -4.6884 -4.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 -4.9778 -2.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6801 -3.9580 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8473 -3.0637 -5.7247 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 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 12 8 1 0 M END
11,400
-0.818936
-1.359232
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-5.630036
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4.644983
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8,142
CC(C)(C)NC[C@H](O)c1cccc(F)c1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.1493 0.0756 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 -0.0026 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 -1.4756 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 0.8166 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2973 0.6188 1.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 0.5740 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 1.6427 2.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6858 1.8001 2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4566 0.9071 3.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8402 1.0263 3.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4940 2.0101 2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7170 2.9012 1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3249 2.7996 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 0.1574 3.7546 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 2.8695 1.9073 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 5 1 0 3 2 1 0 4 2 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 9 1 0 10 14 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 7 15 1 6 M END
11,402
-2.172561
-1.856643
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-6.280388
-0.11973
6.160658
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8,144
CN[C@@H](C)Cc1ccccc1O
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -0.1533 -0.6943 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -0.1217 -0.9282 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3353 1.3708 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 2.3069 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 2.8309 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5191 3.6942 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 4.0546 -2.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 3.5537 -3.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 2.6901 -2.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 2.1835 -3.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 -0.8962 -0.1967 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 -0.8125 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 11 1 0 4 5 2 0 4 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 10 9 1 0 12 11 1 0 M END
11,405
-0.030022
0.066921
-1.974211
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0.097961
5.771535
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8,145
C=CCOC(=O)c1ccccc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 2.9165 0.3661 -2.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 1.1829 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 0.9754 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6901 0.7679 -0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4563 1.8839 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9982 3.0092 -0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9120 1.5743 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8090 2.6511 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1795 2.4175 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6620 1.1075 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7710 0.0316 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3983 0.2609 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 5 4 1 0 5 7 1 0 6 5 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 11 10 1 0 12 11 2 0 M END
11,406
0.582258
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0.005217
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8,146
O=C(OCCCCCF)c1ccccc1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.0447 -1.4042 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 -1.4709 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 -1.3173 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -1.0954 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 -1.0297 2.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -1.1833 2.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 -0.9244 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 -0.7318 1.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 -1.0032 -0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 -0.8488 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 -2.1716 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3014 -2.0394 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0674 -3.3557 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5554 -3.2205 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1172 -2.2828 0.1239 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 7 8 2 0 9 7 1 0 10 11 1 0 10 9 1 0 12 13 1 0 12 11 1 0 14 13 1 0 14 15 1 0 M END
11,408
-1.640492
-1.508152
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-6.990605
-1.180974
5.809631
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8,147
CCCCOC(=O)c1ccco1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7091 0.2872 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 0.1523 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7128 -0.8502 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 -0.9774 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 -1.8491 -2.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7046 -3.1683 -1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -3.6631 -0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 -3.9706 -2.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -5.3271 -3.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 -5.5750 -4.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8876 -4.3509 -5.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 -3.3647 -4.1732 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 6 7 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 8 1 0 M END
11,409
0.252466
0.263835
-1.569748
-6.511684
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5.474931
-15,669.597711
8,148
CC[C@@H](C)[C@@H](C)CC
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 2.8224 -0.8250 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 0.1780 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -0.1599 -1.3751 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3002 0.6621 -2.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 -0.0344 -1.4591 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1389 -0.8320 -2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 1.4286 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 1.5874 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 6 5 3 1 0 5 6 1 6 7 5 1 0 7 8 1 0 M END
11,412
-0.040898
0.013502
0.057379
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2.220449
10.236923
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8,149
Brc1ccccc1Br
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6304 -1.2442 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -0.0752 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 1.1666 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 1.2469 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 0.0741 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 -1.1700 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 0.0992 -0.0802 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 2.9857 -0.0795 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 4 1 0 M END
11,414
-2.243971
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0.063557
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5.921197
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8,151
Cc1ccncc1C
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0095 -0.1781 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 -0.0868 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 1.1168 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 1.0220 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 -0.1087 -0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 -1.2476 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -1.2808 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 2.5008 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 8 3 1 0 M END
11,417
-2.747147
0.33826
0.104543
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6.277667
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8,152
C[C@H]1CCCC[C@@H]1O
RDKit 3D 8 8 0 0 1 0 0 0 0 0999 V2000 0.9103 0.0574 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 -0.0004 0.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9275 -1.4163 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -1.8030 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0984 -0.7614 -2.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 0.6496 -2.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 1.0436 -0.9538 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3361 1.2914 -0.8029 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 8 1 6 7 2 1 0 M END
11,418
-0.766208
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1.700712
8.593355
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8,154
Cc1cccnc1C
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0083 0.1801 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 0.0991 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -1.0997 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 -1.1155 0.3709 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 0.0365 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 1.2773 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 1.2937 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -2.4771 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 8 1 0 3 4 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 M END
11,420
-1.444733
1.429209
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6.084466
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8,155
O=C1C=CC=CC1=O
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0689 0.8877 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -0.4227 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3411 -1.4550 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 -2.6487 0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -0.9614 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 -1.7705 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 0.4955 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 1.3499 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 8 1 0 2 3 1 0 3 4 2 0 5 7 1 0 5 3 1 0 6 5 2 0 8 7 2 0 M END
11,421
1.686048
5.061978
0.011428
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3.197338
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8,159
CCOC(=O)[C@H](N)CSSC[C@H](N)C(=O)OCC
RDKit 3D 18 17 0 0 1 0 0 0 0 0999 V2000 7.4935 3.3122 3.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 2.7099 3.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3683 1.2616 3.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1842 0.5808 2.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9246 1.0906 1.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 -0.9378 2.4821 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6673 -1.3830 1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -3.2150 2.1722 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 -3.4685 2.3020 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 -3.5647 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -4.7812 -0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1805 -5.1262 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -4.7382 -1.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 -5.9723 -2.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -6.4093 -3.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 -7.6166 -2.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -4.5101 -0.9179 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0959 -1.7018 1.8319 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 6 1 0 4 3 1 0 5 4 2 0 7 8 1 0 7 6 1 0 8 9 1 0 10 9 1 0 11 10 1 0 12 13 2 0 12 11 1 0 14 12 1 0 15 16 1 0 15 14 1 0 11 17 1 6 6 18 1 6 M END
11,426
0.969721
1.078742
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5.64092
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8,161
CCC(O)CC
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 2.9101 -1.3293 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -0.1014 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 1.2247 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 2.4396 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 3.7635 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.3703 -0.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 5 4 1 0 6 3 1 0 M END
11,428
-0.100307
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1.551364
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1.918403
9.023295
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8,165
Cc1cc(O)c(C(C)C)cc1C(=O)O
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8656 0.3235 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 0.2442 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 1.4245 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 1.4228 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 0.2189 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -0.9539 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -0.9748 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -2.2818 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 -2.4539 0.8697 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -3.3453 -0.4789 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6894 0.2494 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4111 0.5614 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2535 -1.0280 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 2.5882 -0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 10 8 1 0 11 5 1 0 11 12 1 0 13 11 1 0 14 4 1 0 M END
11,440
2.349254
3.942042
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5.360643
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8,166
O=[N+]([O-])c1ccc(Br)c([N+](=O)[O-])c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3966 -0.0688 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 1.1717 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 1.2761 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 0.1028 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.1445 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -1.2123 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 -2.5331 -0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 -2.5578 -0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 -3.5187 -0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 0.0922 -0.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 0.9375 0.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -0.7958 -0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 3.0285 0.0161 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 13 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 7 8 1 0 9 7 2 0 10 4 1 0 10 11 1 0 12 10 2 0 M CHG 4 7 1 8 -1 10 1 11 -1 M END
11,441
-2.389773
2.960866
0.339744
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4.718454
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8,167
C=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O
RDKit 3D 22 23 0 0 1 0 0 0 0 0999 V2000 1.4115 -0.1451 -1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 -0.0683 -2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 -0.9169 -2.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 -0.4403 -2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 -1.0128 -3.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 0.8908 -1.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 1.0659 -1.4930 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0750 2.3149 -1.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3341 3.4006 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 3.3394 -0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6414 4.5917 -1.6804 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0397 5.6803 -0.7574 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2381 6.0020 -1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 6.2459 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 6.8589 -2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 5.5830 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 6.1085 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 6.9117 1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 5.9227 3.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -2.1957 -3.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 -3.4190 -2.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -4.3868 -2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 1 0 3 4 1 0 3 2 2 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 1 6 8 9 1 0 9 10 2 0 11 13 1 0 11 9 1 1 11 12 1 0 12 16 1 1 13 14 1 0 13 12 1 0 15 13 1 0 16 17 2 0 17 19 1 0 18 17 1 0 20 3 1 0 20 21 1 0 21 22 2 0 M END
11,442
-3.794746
2.062348
0.195411
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-1.265329
4.753829
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8,170
Cc1ccccc1/N=N/c1ccccc1C
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 4.7468 -0.7477 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -0.0762 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 1.2146 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 1.8520 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 1.2008 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -0.0808 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -0.7245 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 -2.0273 -0.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 -2.6179 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -3.9148 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 -4.5002 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7214 -5.7755 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -6.4788 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -5.8981 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 -4.6140 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 -4.0056 0.8674 C 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 9 2 0 8 7 1 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 15 2 0 15 16 1 0 M END
11,445
0.0039
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0.007383
-5.953851
-2.185074
3.768777
-17,725.405061
8,171
CCC[C@H](Br)C(=O)O
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 1.0699 -0.1510 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -0.3690 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 0.5884 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 0.4683 0.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1692 0.7905 1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 1.9011 2.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -0.1592 2.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 -1.3117 -0.1686 Br 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 2 0 5 7 1 0 4 8 1 1 M END
11,446
-0.901976
-1.363372
-2.105333
-7.635515
-1.014985
6.62053
-79,465.2791
8,174
CCCCCC(=O)C(C)=O
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.0030 0.1513 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 0.1648 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 -0.7487 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 -0.7347 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 -1.6626 -2.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5176 -1.1627 -3.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 -0.0547 -4.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 -2.1446 -5.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1647 -3.2698 -4.8607 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 -1.6170 -6.4773 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 8 9 2 0 8 6 1 0 10 8 1 0 M END
11,449
0.056272
0.250128
0.086062
-6.560665
-2.296641
4.264024
-12,618.776431
8,175
CC(C)(C)c1cccc(O)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0077 -0.3565 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 0.0698 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 0.3480 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 -1.0954 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 1.2989 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 2.5218 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 3.6245 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 3.5285 -2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 2.3156 -3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 1.2155 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 4.8276 -0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 5 6 2 0 5 2 1 0 7 11 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 M END
11,450
-0.169166
-0.844178
1.360074
-5.809631
0.14422
5.953851
-12,645.674568
8,180
O=[N+]([O-])c1cccc(Br)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7602 1.1662 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 1.2536 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.0740 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -1.1814 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -1.2351 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 -0.0744 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 -2.9362 0.2046 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 0.1467 -0.1193 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 1.2609 -0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 -0.9110 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 7 1 0 6 5 1 0 8 3 1 0 8 10 1 0 9 8 2 0 M CHG 2 8 1 10 -1 M END
11,457
-3.655815
1.230756
0.002662
-7.357959
-2.712975
4.644983
-81,907.045462
8,187
O=C(O)c1ccc(Br)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7197 1.2155 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 1.2763 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 0.0883 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 -1.1505 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 -1.1943 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -0.0168 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8795 -0.1439 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -1.1118 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 0.9000 -0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 0.1573 0.0348 Br 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 10 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 9 7 1 0 M END
11,464
2.289451
2.121025
-1.231704
-7.167479
-1.722481
5.444998
-81,473.342382
8,188
CN(C)c1ccc(Br)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 2.7809 -0.8339 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 0.4811 0.1696 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 1.5400 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 0.8126 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 2.1360 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 2.4593 -2.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 1.4722 -3.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 0.1621 -3.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 -0.1624 -1.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 1.9227 -5.3446 Br 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 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 4 1 0 10 7 1 0 M END
11,465
-1.303622
-0.941078
3.959487
-5.232749
-0.087076
5.145673
-79,987.789491
8,192
COCc1ccc([N+](=O)[O-])o1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1792 0.5599 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 0.6217 -0.8052 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 -0.6521 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -0.4589 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 0.6539 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8106 0.1833 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -1.1790 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -1.5906 -0.9401 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7254 -2.1827 -1.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8918 -1.7741 -1.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3719 -3.3617 -1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 5 1 0 7 8 1 0 7 6 2 0 8 4 1 0 9 7 1 0 10 9 1 0 11 9 2 0 M CHG 2 9 1 10 -1 M END
11,469
-4.907528
3.182509
0.245963
-6.944345
-2.353785
4.590561
-16,009.802264
8,196
[O][N]c1ccccc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.3966 -0.0880 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 1.1666 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 1.2525 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 0.0809 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 -1.1806 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 -1.2597 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 0.2747 -0.2051 N 0 0 0 0 0 2 0 0 0 0 0 0 3.4466 -0.7550 -0.2733 O 0 0 0 0 0 1 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 M RAD 2 7 2 8 2 M END
11,473
-3.751623
0.20011
0.253172
-5.956572
-2.685764
3.270808
-9,837.998434
8,198
CCc1cccc(N)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 3.4181 -0.0463 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -0.0744 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 -0.8909 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 -0.2931 2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -1.0357 3.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 -2.4099 3.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0903 -3.0090 2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -2.2621 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -0.4044 4.3926 N 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 5 9 1 0 7 6 2 0 8 7 1 0 M END
11,475
1.57598
0.414488
0.124688
-5.322547
0.28572
5.608266
-9,965.715442
8,199
Cc1cccc(CO)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9933 0.0182 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 -0.0326 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 1.1444 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 1.1188 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -0.1150 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5443 -1.2975 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -1.2565 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 2.4160 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 3.4314 0.7026 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 4 1 0 8 9 1 0 M END
11,476
-0.057694
-1.415914
0.515359
-6.438214
-0.054423
6.383791
-10,506.005554
8,200
O=Cc1cccc(Cl)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7624 1.1692 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 1.2392 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 0.0636 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 -1.1871 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 -1.2381 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 -0.0703 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 -2.7952 -0.0814 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 0.1344 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 -0.8311 -0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 3 1 0 9 8 2 0 M END
11,477
-1.919048
3.109549
0.197762
-7.153873
-2.03269
5.121183
-21,909.73728
8,203
CN(C)C(=O)OC1=CN(Cc2ccccc2)C=CC1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 3.1366 -1.5810 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 -0.2225 0.6817 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 0.0982 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1006 0.7175 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3519 1.8480 0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 0.2267 -1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 1.0182 -2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1813 2.4079 -2.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9327 3.1067 -2.9814 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 2.5011 -3.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9419 1.1221 -3.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1977 0.3710 -2.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 4.6113 -3.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9813 5.3798 -3.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9526 5.5882 -2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1068 6.3111 -2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2986 6.8351 -3.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3340 6.6374 -4.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1779 5.9108 -4.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 2 0 4 2 1 0 6 4 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 11 2 0 10 9 1 0 11 12 1 0 12 7 1 0 13 9 1 0 14 13 1 0 14 15 2 0 16 15 1 0 17 16 2 0 18 19 2 0 18 17 1 0 19 14 1 0 M END
11,482
-0.324901
-2.774046
-2.376302
-9.910386
-5.790583
4.119804
-22,900.689929
8,204
O=C(Nc1cccc(Cl)c1)OCCCl
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0392 -1.5583 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 -1.4985 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -0.4053 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 0.6079 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 0.5157 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 -0.5607 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 1.7973 1.6957 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 -0.2527 -0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -1.0976 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -2.1551 -1.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 -0.5512 -0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6593 -1.3209 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 -2.4505 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -1.8451 1.3537 Cl 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 5 7 1 0 6 5 1 0 8 3 1 0 9 11 1 0 9 8 1 0 10 9 2 0 12 11 1 0 12 13 1 0 13 14 1 0 M END
11,483
1.061875
-0.194809
-1.819432
-6.337532
-0.508853
5.828679
-40,109.53151
8,205
O=C(O)COc1cc(Cl)cc(Cl)c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8629 0.9247 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 0.7804 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -0.4879 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -1.6080 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 -1.5078 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -0.2313 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 -0.0605 -0.0509 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 -3.2003 0.2639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 1.8381 0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 3.1703 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 4.1510 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 5.3405 0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 3.5983 0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 9 1 0 4 8 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 10 9 1 0 10 11 1 0 11 13 1 0 12 11 2 0 M END
11,484
-0.907929
-2.281126
-0.067191
-7.080402
-1.129272
5.95113
-39,579.547846
8,206
O=C(CCl)Nc1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6425 -0.3047 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 0.9660 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 1.1461 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 0.0253 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5494 -1.2543 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8001 -1.4159 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 0.1062 -0.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 1.2086 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 2.3675 -0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 0.9879 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 -0.7213 -1.1991 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 2 0 10 11 1 0 10 8 1 0 M END
11,485
-0.152395
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0.180412
-6.196032
-0.571439
5.624593
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8,209
NCCc1cccc(O)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1381 1.1677 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 1.2112 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0261 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -1.1964 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -1.2357 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 -0.0482 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 -2.4114 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 0.0559 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 0.1340 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4681 0.0843 -1.6681 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 3 1 0 9 8 1 0 10 9 1 0 M END
11,492
1.117889
0.453452
-0.78343
-5.869496
0.040817
5.910313
-12,012.099985
8,210
CC(=O)Nc1cccc(Cl)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1492 -2.2381 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 -2.3448 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -3.3368 1.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 -1.2390 0.8328 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 -1.0093 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 -1.9448 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 -1.6221 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5072 -0.4116 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6062 0.5056 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2472 0.2163 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 -2.7959 2.2127 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 5 1 0 4 2 1 0 5 6 2 0 6 7 1 0 7 11 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 M END
11,493
-2.803169
3.844297
-2.115012
-6.236849
-0.595929
5.64092
-24,486.464808
8,211
COc1cccc(NC(C)=O)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9598 0.9701 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4398 1.2807 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 2.4282 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 0.1707 -0.9581 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 0.0904 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4541 1.2101 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8286 1.0417 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3775 -0.2312 -1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 -1.3397 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 -1.1947 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5512 2.2003 -1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9491 2.1210 -1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 5 1 0 11 7 1 0 12 11 1 0 M END
11,494
0.127958
-3.380045
-0.328472
-5.757929
-0.201364
5.556565
-15,096.542799
8,212
O=C(O)COc1ccc(Cl)c(Cl)c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.2935 0.1269 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 1.3930 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 1.6003 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.5101 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 -0.7574 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -0.9503 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 -2.2362 -0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -2.5274 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -4.0223 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -4.5015 -1.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -4.7398 -1.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 0.7003 -0.4207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 3.2076 0.1573 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 13 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 8 1 0 7 6 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 4 1 0 M END
11,495
0.038953
1.934881
0.354105
-6.800125
-1.112946
5.687179
-39,579.439619
8,214
O=C(O)COc1cccc(Cl)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4549 1.2329 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 1.2899 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 0.0961 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -1.1394 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -1.1597 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 0.0169 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 -2.7098 0.2496 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 0.0304 -0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 1.2344 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 0.8834 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0348 1.7450 -0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4827 -0.4276 -0.8559 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 7 1 0 5 6 1 0 8 3 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 M END
11,497
-3.339237
0.873827
0.603269
-6.830058
-0.810899
6.019158
-27,073.375402
8,217
Oc1ccc(/N=C/c2ccccc2)cc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.6682 -2.6027 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -1.2461 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 -0.3377 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3637 -0.7733 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 -2.1421 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 -3.0468 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 0.2053 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5351 -0.1289 -0.6568 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4882 0.8463 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 0.4766 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8487 1.3825 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 2.6760 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1745 3.0503 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 2.1461 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 3.6079 -2.0075 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 4 1 0 8 7 2 0 9 10 2 0 9 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 9 1 0 15 12 1 0 M END
11,501
0.183075
-0.152719
0.647211
-5.483094
-1.45853
4.024564
-17,196.726357
8,220
CCc1ccc(N)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 3.3843 0.2311 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 0.0643 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 -1.0516 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 -0.8214 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3905 -1.8489 2.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 -3.1609 2.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.4026 1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -2.3637 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 -4.1864 3.5136 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 5 2 0 6 9 1 0 7 6 1 0 8 3 1 0 8 7 2 0 M END
11,504
1.216833
-1.012977
-0.126288
-5.243634
0.261229
5.504863
-9,965.699064
8,223
CCC[C@@H](C)CC
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.7745 -3.0425 -2.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 -2.3021 -2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7921 -2.3400 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.5267 -0.8920 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5957 -1.5200 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2050 -1.9680 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -3.4207 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 1 6 7 1 0 6 4 1 0 M END
11,507
0.00622
0.068986
-0.068634
-8.204233
2.157863
10.362095
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8,224
CC[C@@H](C)CCO
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 2.5773 -0.1850 -1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 -0.1179 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 -1.4193 0.2734 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9708 -2.5451 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -1.9116 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5413 -0.9242 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 -1.4463 -0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 5 6 1 0 5 3 1 0 7 6 1 0 M END
11,508
-1.198647
-0.705016
0.9976
-7.055912
1.986431
9.042343
-8,497.725929
8,225
CCCC(=O)CC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.6858 -0.1174 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -0.1710 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 0.8659 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 0.8054 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0243 -0.1235 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 1.9704 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 1.7589 -1.1710 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 2 0 6 4 1 0 7 6 1 0 M END
11,509
-1.202759
1.882173
-1.101298
-6.571549
-0.21497
6.35658
-8,465.42732
8,226
CCOC(=O)NO
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 3.5984 1.4763 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5403 -0.0317 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -0.3793 0.9912 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 -0.4630 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -0.3477 1.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -0.6074 3.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -1.2508 3.9288 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 6 1 0 5 4 2 0 6 7 1 0 M END
11,510
-1.927929
0.863198
-0.207725
-7.107614
0.851716
7.95933
-10,854.841296
8,228
CCCC(C)CCC
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8052 -2.0360 1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 -2.0522 1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 -0.6428 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 -0.5869 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 0.8183 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 -1.0232 2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7088 -1.3258 2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3953 -1.7642 3.7188 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 4 6 1 0 5 4 1 0 7 6 1 0 7 8 1 0 M END
11,512
0.022262
-0.062001
-0.051851
-8.095387
2.451746
10.547133
-8,590.91156
8,229
CCCC(O)CCC
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8487 2.4876 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 2.4307 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 1.2785 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 1.2481 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 0.0401 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5845 -0.0564 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1213 -1.2289 -2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 2.4773 -1.2035 O 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 6 1 0 5 4 1 0 7 6 1 0 8 4 1 0 M END
11,513
-0.825033
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-0.762473
-7.058633
1.926566
8.985199
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8,230
CC(C)COC(=O)CC(C)C
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.6110 2.3380 3.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 1.0543 3.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -0.1539 4.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 0.8208 2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -0.2532 1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 -0.6781 2.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 -0.6674 0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -1.6532 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 -2.0378 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -2.9722 -1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 -2.6724 -1.5905 C 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 1 0 5 6 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 9 1 0 M END
11,514
-0.726612
0.221285
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-7.24095
0.451709
7.692659
-13,722.109253
8,231
CCCC[C@H](O)CCC
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 4.9888 1.9669 -4.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 1.0629 -4.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 0.4434 -2.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 -0.5503 -2.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -1.9974 -2.7533 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9811 -2.2806 -4.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4134 -1.9165 -4.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5266 -2.7739 -4.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 -2.7841 -1.8268 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 5 4 1 0 5 9 1 1 6 5 1 0 7 6 1 0 7 8 1 0 M END
11,515
-0.706283
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-1.190225
-6.936182
1.86398
8.800162
-10,637.25854
8,235
CCCC[C@@H](C)CC
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 1.6771 -0.5403 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 0.3391 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 1.7643 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 2.6423 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 4.0445 0.2474 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8612 4.7597 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 4.9170 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 5.2196 -2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 6 7 5 1 0 8 7 1 0 M END
11,519
-0.034202
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0.037569
-8.098108
2.163305
10.261413
-8,590.889373
8,237
CCCOC(=O)NO
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.6631 0.0018 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1929 0.0775 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 -0.8817 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -0.8991 0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 0.0792 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 0.9133 2.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2911 0.0292 1.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 0.5630 2.0556 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 2 0 7 5 1 0 7 8 1 0 M END
11,521
-0.278693
-0.907554
-1.926463
-7.121219
0.85988
7.981099
-11,924.624525
8,238
C[C@H]1CC[C@H](C)CC1
RDKit 3D 8 8 0 0 1 0 0 0 0 0999 V2000 0.9078 0.0608 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4398 0.0187 0.1435 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9635 -1.3894 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 -1.7804 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -0.7479 -2.6955 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6905 0.6603 -2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 1.0517 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 -0.7901 -2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 5 8 1 1 M END
11,523
-0.00002
0.000711
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-7.747081
1.975547
9.722628
-8,558.083465
8,240
CC1CCC(=O)CC1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0060 -0.0059 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 -0.0486 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -1.4538 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 -1.8589 -1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -0.7948 -2.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 -1.0573 -3.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 0.6237 -2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 0.9895 -0.9603 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 7 1 0 5 4 1 0 6 5 2 0 7 8 1 0 8 2 1 0 M END
11,525
-1.514946
0.706034
2.666344
-6.353858
-0.302046
6.051812
-9,502.303746
8,242
CCCCC[C@H](O)CC
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 3.5707 0.4089 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 0.9174 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 2.1716 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9567 2.0182 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 0.9983 -2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 0.9995 -3.0653 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7575 -0.0486 -4.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6579 -1.5081 -3.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9061 2.3001 -3.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 8 1 0 7 6 1 0 6 9 1 6 M END
11,527
-1.141142
-0.89695
-0.599978
-7.039585
1.980989
9.020574
-10,637.434986
8,243
CCCCOC(=O)CC
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.1456 -1.9285 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 -1.1351 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 0.3744 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 1.1519 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 2.5601 0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 3.3420 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 2.9342 -1.9012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 4.7884 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 5.6773 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 8 1 0 6 5 1 0 7 6 2 0 9 8 1 0 M END
11,529
0.098501
-0.230828
1.605431
-7.26544
0.489805
7.755245
-11,582.507861
8,247
C/C=C/Br
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.8569 -0.0512 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 -0.0597 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1027 0.3469 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0171 0.3266 -1.0875 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 2 0 M END
11,533
-2.132071
-0.104407
0.299752
-6.639578
-0.032654
6.606924
-73,230.933117
8,248
N#CCBr
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0705 0.0688 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 1.3372 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 2.3443 0.8685 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 0.0321 -0.0276 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 3 0 4 1 1 0 M END
11,534
-0.276983
-2.910101
-1.127494
-8.321242
-1.79323
6.528011
-73,634.669113
8,250
C/C=C/Cl
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0245 -0.0190 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -0.0345 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 -0.5683 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 -0.5857 -0.9865 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 M END
11,536
-2.067781
0.156493
0.28833
-6.702164
0.057144
6.759308
-15,714.62699
8,251
CCCC(C)(C)C
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8362 -1.8783 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 -2.2053 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -1.1805 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6726 -1.3948 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 -0.2412 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 -1.3726 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 -2.7302 -1.4519 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 4 6 1 0 5 4 1 0 7 4 1 0 M END
11,542
-0.004008
-0.045155
0.03116
-8.155252
2.122488
10.27774
-7,521.152391
8,252
CCCC(C)(C)O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8510 1.8341 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 2.0072 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 0.6686 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 0.7552 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 -0.6580 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 1.5677 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 1.4618 2.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 1 0 4 7 1 0 6 4 1 0 M END
11,543
-0.769483
-1.157436
-0.108713
-7.034143
1.763298
8.797441
-8,498.032305
8,253
CC(C)(C)N=C=S
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0331 -0.0082 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 -0.0460 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 0.2588 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 -1.4065 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 0.9798 -0.7609 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 2.1286 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 3.6300 -1.5801 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 6 2 0 M END
11,544
-1.068114
-3.319983
1.972259
-6.528011
-0.296604
6.231407
-17,657.456309
8,254
CC(=O)CC(C)(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4406 0.7273 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 0.6457 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 1.6560 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 -0.7644 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0789 -0.9393 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 -0.2318 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -0.3911 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 -2.4511 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 4 5 1 0 5 7 1 0 6 5 1 0 8 5 1 0 M END
11,546
-1.485749
-2.013253
-0.241083
-6.571549
-0.356469
6.21508
-9,535.14049
8,256
CC1(C)CCCCC1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.9061 0.1042 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 0.0749 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -1.3361 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -1.7206 -1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 -0.6706 -2.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 0.7337 -2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9456 1.1039 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 0.4341 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 8 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 M END
11,549
-0.004209
-0.022698
-0.087222
-7.747081
2.10344
9.850521
-8,558.166603
8,257
CC1(O)CCCCC1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.9839 -0.0320 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -0.0796 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 -1.4869 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -1.8691 -1.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 -0.8166 -2.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 0.5861 -2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 0.9529 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 0.3137 1.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 8 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 M END
11,550
-0.866447
-1.171545
-0.345289
-6.949788
1.970104
8.919892
-9,535.029966
8,258
CCCCC(C)(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.2318 0.2096 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 0.0147 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 -1.0234 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 -1.2171 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -2.2340 -2.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -3.6481 -1.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 -1.8081 -3.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4328 -2.2638 -2.3652 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 6 1 0 5 4 1 0 7 5 1 0 8 5 1 0 M END
11,551
-0.013961
0.018712
0.019622
-8.057291
2.12793
10.185221
-8,590.933232
8,259
CC(C)CC=O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0217 -0.2281 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 0.0077 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 -0.0451 -1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 1.3451 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4548 1.5472 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 2.5543 0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 5 1 0 6 5 2 0 M END
11,552
-1.800514
-2.113414
0.528968
-6.781077
-0.587766
6.193311
-7,395.275649
8,261
CN([O])[N]CO
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9973 -0.2370 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 0.1209 0.3127 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 0.9403 -0.5652 N 0 0 0 0 0 2 0 0 0 0 0 0 1.8947 1.5636 -1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 2.5269 -0.7614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -0.4543 1.1081 O 0 0 0 0 0 1 0 0 0 0 0 0 2 1 1 0 2 6 1 0 3 2 1 0 4 5 1 0 4 3 1 0 M RAD 2 3 2 6 2 M END
11,554
-2.711522
0.621472
-1.119094
-7.020537
-1.466694
5.553844
-9,242.580154
8,264
CC1=CCC(=O)O1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 1.0493 0.1034 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 -0.0838 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 -1.1654 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 -0.7281 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 0.7893 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 1.6297 -0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2518 1.1030 -0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 3 1 0 5 7 1 0 5 4 1 0 6 5 2 0 7 2 1 0 M END
11,559
-2.151774
-3.255411
0.409342
-6.52529
-0.266672
6.258619
-9,376.643457
8,265
Cc1cccc(Br)c1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.9114 -0.0935 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -0.0784 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 1.1332 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 1.1299 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -0.0550 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 -1.2630 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -1.2757 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4422 2.8105 -0.2686 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 4 1 0 M END
11,560
-1.396197
-1.817664
0.106694
-6.528011
-0.356469
6.171542
-77,412.261094