Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files Community
1
index
int64
0
3.9M
SMILES
stringlengths
1
144
sdf
stringlengths
141
4.31k
cid
int64
0
75.3M
dipole x
float64
-26.56
36.9
dipole y
float64
-30.02
34.3
dipole z
float64
-38.84
24.5
homo
float64
-137.32
16.7
lumo
float64
-57.29
38.7
Y
float64
0.31
116
scf energy
float64
-369,036.7
-31.99
3,898,824
CCCC(=O)/C(O)=C\OP(=O)(O)O
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 0.8534 1.6643 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.7675 -2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 0.8591 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 0.3842 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 0.9242 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 0.1305 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 1.5943 -1.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 -0.8808 0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7939 1.3064 -2.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2416 2.7133 -0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4090 0.1186 -0.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 1.4770 0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5378 1.2692 -1.0540 P 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 5 3 1 0 5 6 1 0 6 4 2 0 6 8 1 0 7 5 2 0 9 13 1 0 12 4 1 0 13 10 1 0 13 11 2 0 13 12 1 0 M END
75,243,766
-3.516845
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3.41633
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-2.070786
4.78104
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3,898,827
N[C@H](CO)Cc1cn(OO)c2ccccc12
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 -2.9529 1.4631 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 2.7439 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 0.3572 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 2.9462 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 -1.8400 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 0.3952 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 -1.4507 -2.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -0.3645 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -2.2480 -1.9213 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7572 0.5344 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 1.8311 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 -3.7003 -2.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 1.7067 0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -1.6283 -2.7638 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 3.1437 -0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 2.7399 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 1 2 1 0 2 4 2 0 3 10 1 0 5 8 1 0 6 13 1 0 7 14 1 0 7 9 1 0 8 6 2 0 9 5 1 0 10 8 1 0 10 11 2 0 11 4 1 0 11 13 1 0 9 12 1 1 13 16 1 0 15 16 1 0 M END
75,243,827
-1.688034
1.658671
-0.626862
-5.934803
-1.240839
4.693964
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3,898,829
C=CCCCCCC/C=C/C[C@H](O)[C@@H](C)N
RDKit 3D 16 15 0 0 1 0 0 0 0 0999 V2000 2.9455 -1.9317 -3.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1317 6.4380 -3.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -0.8527 -3.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -0.0628 -3.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 1.3978 -3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 2.2736 -3.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6590 1.8666 -2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8629 2.8159 -2.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0139 2.4013 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1836 3.3471 -1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4122 3.0292 -2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5759 3.9798 -2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4132 4.9817 -3.7633 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1984 4.0297 -3.6313 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5438 4.3643 -3.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6076 2.7343 -4.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 3 1 2 0 4 5 1 0 6 5 1 0 6 7 1 0 8 7 1 0 8 9 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 14 1 0 13 2 1 1 13 15 1 0 14 12 1 0 14 16 1 1 M END
75,243,876
1.836084
2.896244
0.857681
-6.14161
0.772803
6.914413
-18,495.096486
3,898,830
c1cc([C@@H]2C[C@@H](C3CCNCC3)NN2)ccn1
RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 -0.2669 -0.1222 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 2.1444 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 5.1735 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 6.0934 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 -0.4939 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 1.6718 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 6.0811 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8085 6.9661 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 2.6229 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 1.2303 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 4.8088 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 1.6803 -0.7385 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3222 3.9595 -0.5255 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4883 0.3753 0.5384 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 7.2847 0.7088 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 2.4364 -2.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 3.5751 -1.9513 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 2 6 1 0 3 7 1 0 4 8 1 0 4 11 1 0 5 14 1 0 6 14 2 0 8 15 1 0 10 1 1 0 10 2 2 0 11 3 1 0 12 10 1 1 12 9 1 0 13 11 1 6 13 9 1 0 15 7 1 0 16 17 1 0 16 12 1 0 17 13 1 0 M END
75,243,901
3.322946
0.678434
1.018273
-6.024601
-0.737429
5.287172
-19,765.880567
3,898,833
C[C]1[CH]CC/C(C=O)=C/[C@H]2[C@@H](C[C@H]1O)C2(C)C
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.2135 0.2885 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 -5.2711 1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -3.6717 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 0.1277 -2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 0.2834 -1.5131 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0053 -1.3085 -3.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -2.6011 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 -1.3846 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 -3.2143 -2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 0.1911 -0.2036 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0239 -2.4188 -2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -3.3905 -0.3178 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8642 -2.7443 1.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7082 -0.0765 0.8320 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8878 -3.9124 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 -2.9999 -2.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 -0.0648 0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 5 10 1 0 6 4 1 0 6 11 1 0 7 12 1 0 10 1 1 0 10 14 1 0 11 9 1 0 11 7 2 0 12 15 1 1 12 13 1 0 13 8 1 6 14 8 1 0 15 13 1 0 15 3 1 0 15 2 1 0 16 9 2 0 14 17 1 6 M RAD 2 5 2 10 2 M END
75,244,215
1.924841
-1.267926
2.021767
-6.117119
-1.474857
4.642262
-20,005.559741
3,898,837
C[C@H]1OC(O[Si](C)(C)C)=C[C@@H]2CCCC[C@H]21
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 2.8370 0.5903 -5.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 -2.8005 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 -1.1579 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 -2.9349 -3.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 4.9805 -4.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 5.0874 -4.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 3.8487 -3.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 3.7408 -5.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 1.3543 -2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 1.2771 -4.7723 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1295 2.5072 -3.8392 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6848 2.6463 -4.3553 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2335 0.4251 -2.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 0.3858 -3.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -0.5833 -1.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -1.8483 -1.7081 Si 0 0 0 0 0 4 0 0 0 0 0 0 10 1 1 6 4 16 1 0 5 7 1 0 6 5 1 0 8 6 1 0 12 8 1 6 9 13 2 0 10 12 1 0 10 14 1 0 11 7 1 1 11 9 1 0 12 11 1 0 13 15 1 0 14 13 1 0 15 16 1 0 16 3 1 0 16 2 1 0 M END
75,244,365
-0.95665
0.165623
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1.774182
6.90625
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3,898,838
Nc1cccc(/C=C2/SC(=S)N=C2O)c1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.1885 1.1763 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 0.2202 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 1.1957 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 -0.7225 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 -1.7620 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -0.7560 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 0.2513 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 -3.0969 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 -3.9726 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 -5.6002 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 0.3212 0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 -5.2486 0.7439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 -3.5304 -0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -7.1139 1.8773 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 -4.1673 1.7280 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 1 2 1 0 2 6 2 0 3 7 1 0 5 8 2 0 6 4 1 0 6 5 1 0 7 4 2 0 7 11 1 0 8 15 1 0 9 12 2 0 9 8 1 0 10 15 1 0 10 14 2 0 12 10 1 0 13 9 1 0 M END
75,244,377
3.04786
8.702344
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-5.872217
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3.006858
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3,898,839
CC/C=C/C[C@@H]1CC(=O)C[C@@H]1CCCC(=O)O
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 6.4269 -1.2292 -3.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9885 0.0454 -2.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 -0.2271 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 0.2376 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3890 -4.4943 1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 0.0017 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9206 -3.0345 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 -5.4498 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8152 0.1586 2.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2394 -1.8981 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4964 -0.6293 2.3773 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9887 -2.0831 2.0686 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8236 -0.5449 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 -5.4918 1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9040 -0.1065 1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -5.0751 1.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2422 -6.0233 3.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 6 1 0 5 7 1 0 11 6 1 6 12 7 1 6 8 5 1 0 8 14 1 0 10 13 1 0 10 12 1 0 11 9 1 0 12 11 1 0 13 9 1 0 14 17 1 0 15 13 2 0 16 14 2 0 M END
75,244,390
1.407428
-1.417285
0.217242
-6.484473
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5.948409
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3,898,840
OC1=N[C@]2(CCC[C@H]2F)C(O)=N1
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 -2.2067 -0.9346 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 -0.1284 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 -0.5246 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 0.8609 0.7276 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1687 0.9176 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9287 -0.6420 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 0.0806 -0.1454 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4521 1.2998 1.9131 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.4818 -0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 -0.9491 0.6327 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 1.9949 -1.4482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.3399 1.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 4 2 1 0 4 8 1 1 5 9 2 0 5 7 1 0 6 10 2 0 6 12 1 0 7 3 1 6 7 10 1 0 7 4 1 0 9 6 1 0 11 5 1 0 M END
75,244,467
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1.237339
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5.891265
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CCSC(=O)/C=C/C=C/CC(C)C
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 2.4000 -1.3978 -3.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0217 -1.1040 7.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 0.2573 6.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 -0.8359 -4.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6916 -0.5716 2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4628 0.0999 3.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 -0.2784 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1383 -0.1793 4.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -0.9314 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 -0.7296 5.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -0.5586 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 0.3341 -1.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9307 -1.5781 -2.7640 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 4 13 1 0 5 6 2 0 6 8 1 0 7 5 1 0 8 10 1 0 9 7 2 0 10 3 1 0 10 2 1 0 11 9 1 0 12 11 2 0 13 11 1 0 M END
75,244,511
0.701834
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2.271139
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4.449061
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3,898,842
CCSC(=O)C/C=C/[C@@H](C)CC(C)C
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 4.7880 -0.0985 3.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6441 -3.2682 -4.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4706 -1.4722 -6.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 -0.0051 -2.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2973 -0.2708 3.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 -1.3369 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4729 -0.5593 -2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0361 -0.9365 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -0.8518 -4.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 -1.7818 -5.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 -0.9265 -3.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5958 -1.0999 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 -2.1094 1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9447 0.3359 2.1970 S 0 0 0 0 0 0 0 0 0 0 0 0 3 10 1 0 5 1 1 0 6 8 1 0 7 6 2 0 8 12 1 0 9 11 1 0 10 2 1 0 10 9 1 0 11 4 1 6 11 7 1 0 12 13 2 0 12 14 1 0 14 5 1 0 M END
75,244,512
0.113093
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CCSC(=O)/C=C/C[C@@H](C)CC(C)C
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 6.3280 5.2631 1.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 -6.1349 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3731 -6.8438 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 -2.4335 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0495 3.7978 2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 -1.2559 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2139 -2.4656 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 0.0057 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -4.5957 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0642 -5.6540 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9257 -3.2700 -0.2925 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0187 1.1238 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 1.0131 2.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5495 2.7234 0.8222 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 3 10 1 0 11 4 1 6 7 6 1 0 8 6 2 0 8 12 1 0 9 11 1 0 9 10 1 0 10 2 1 0 11 7 1 0 12 13 2 0 14 12 1 0 14 5 1 0 M END
75,244,513
0.259259
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5.268124
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3,898,844
CCSC(=O)C[C@@H](C)C[C@@H](C)CC(C)C
RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 5.9521 0.0231 4.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -2.0744 -2.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 -2.9613 -4.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 -4.1197 -2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2142 0.2671 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4134 0.7879 3.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -2.2645 -3.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -2.0312 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 -0.0511 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -2.8654 -3.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 -2.6047 -2.5949 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9966 -0.4990 -1.0657 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7971 -0.1654 1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 -1.1525 1.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 1.3342 2.3605 S 0 0 0 0 0 0 0 0 0 0 0 0 3 10 1 0 12 5 1 1 6 1 1 0 7 10 1 0 7 11 1 0 8 12 1 0 9 13 1 0 10 2 1 0 11 4 1 1 11 8 1 0 12 9 1 0 13 14 2 0 13 15 1 0 15 6 1 0 M END
75,244,514
-0.292899
0.502519
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6.304878
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3,898,845
O=C1CC/C=C\C=C\C[C@@H](O)CCO1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 4.2285 3.8692 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 4.2568 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 2.7036 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 4.2936 -1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 1.4721 -1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 4.6350 -2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 0.9825 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5301 2.1488 -2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 1.3500 -2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6440 3.5741 -2.7202 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2489 -0.1963 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9966 4.0248 -2.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 -1.3431 -1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2048 0.0451 -2.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 2 2 0 5 3 1 0 5 7 1 0 6 4 1 0 9 14 1 0 9 8 1 0 10 8 1 0 10 6 1 0 11 13 2 0 11 7 1 0 10 12 1 1 14 11 1 0 M END
75,244,604
-0.71147
4.277092
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3,898,847
C#C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 7.2687 -3.0887 2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3382 3.0620 -3.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4255 4.1609 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7038 4.7876 -2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1856 -1.9606 1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 -0.4588 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9001 1.2561 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -0.5987 1.2283 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3998 0.0570 0.7550 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7891 1.5140 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 3.6645 -2.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6171 0.7932 -0.6145 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2270 -0.8203 0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.1302 -1.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 2.6787 -1.7868 O 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 4 11 1 0 5 1 3 0 6 8 1 0 7 9 1 0 8 5 1 6 9 8 1 0 10 12 1 0 11 3 1 0 11 15 1 0 12 7 1 0 12 6 1 0 9 13 1 6 14 10 2 0 15 10 1 0 M END
75,244,632
0.498693
1.297499
0.453997
-6.560665
1.055802
7.616467
-19,313.926569
3,898,851
C=CCN1CCC[C@@H](O)[C@H]1C=C
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 1.4838 1.7572 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4794 -2.0737 4.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 0.7768 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5903 -1.0239 3.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6136 1.2811 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5095 0.1591 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 0.0357 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 1.3138 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 -1.0937 1.9421 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7627 -1.1781 1.1951 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6073 0.0053 1.3678 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5452 -2.2653 1.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 3 7 1 0 4 2 2 0 5 6 1 0 5 8 1 0 9 4 1 1 10 6 1 0 10 12 1 1 10 9 1 0 11 8 1 0 11 7 1 0 11 9 1 0 M END
75,244,801
-0.758381
1.25807
1.357292
-5.768814
0.065307
5.834121
-14,182.779712
3,898,854
CC(C)(C)/N=C(O)\C=C\[C]([NH])O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 0.1662 0.3951 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 2.2699 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 0.4173 2.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 -0.1609 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 0.4367 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7531 0.4571 3.0057 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7340 -0.1780 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 0.7625 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0844 1.6820 3.0970 N 0 0 0 0 0 2 0 0 0 0 0 0 2.4798 -0.0387 0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 -0.4177 3.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -1.0648 -0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 8 1 0 5 4 2 0 6 4 1 0 6 9 1 0 6 11 1 0 7 5 1 0 8 3 1 0 10 7 2 0 10 8 1 0 12 7 1 0 M RAD 2 6 2 9 2 M END
75,244,980
-0.74287
-0.694658
-0.398786
-6.748423
-2.114325
4.634099
-15,596.81614
3,898,855
CCC[C@](C)(O)C1CCCCC1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 4.7280 3.9717 -2.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 0.0898 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 2.4623 -2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9991 -1.5291 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 -2.0720 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1239 -0.0232 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 -1.7286 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8413 0.2984 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 2.1384 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -0.2194 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 0.6477 -0.4935 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0975 0.5950 0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 9 1 0 5 4 1 0 6 4 1 0 7 5 1 0 8 6 1 0 9 11 1 0 10 7 1 0 10 11 1 0 10 8 1 0 11 2 1 6 11 12 1 0 M END
75,245,103
-1.120237
1.008793
-0.911202
-6.976999
1.776903
8.753903
-13,813.874589
3,898,856
CCC[C@](C)(O)CCc1ccccc1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 4.9040 3.3866 -3.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 0.7291 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 2.1082 -2.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1726 -5.0206 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6657 -4.1242 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8887 -4.8371 -2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8797 -3.0535 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -3.7643 -1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -1.6726 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7785 2.0917 -1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -0.4157 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 -2.8559 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 0.8671 -0.6352 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7853 1.0564 0.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 10 1 0 4 5 2 0 5 7 1 0 6 8 2 0 6 4 1 0 8 12 1 0 11 13 1 0 11 9 1 0 12 9 1 0 12 7 2 0 13 10 1 0 13 2 1 1 13 14 1 0 M END
75,245,104
-1.064506
1.34121
-0.650829
-6.288551
0.225854
6.514406
-15,854.935213
3,898,858
CCOC(=O)/C=C/c1ccncc1Cl
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.9424 1.5161 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.0704 -2.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5450 -0.0795 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -0.2777 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7668 -0.5644 2.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 -0.8385 3.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4737 -0.7476 2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3441 -0.3737 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7475 -0.4676 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 0.0752 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6413 -0.2588 -0.2381 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 -0.9327 3.6095 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0706 0.5587 -2.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -0.2221 -1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 14 1 0 3 8 1 0 4 3 2 0 5 6 2 0 7 12 2 0 8 5 1 0 9 8 2 0 9 7 1 0 10 14 1 0 10 4 1 0 11 9 1 0 12 6 1 0 13 10 2 0 M END
75,245,179
-2.989466
-0.17831
0.552291
-7.07496
-2.359227
4.715733
-28,639.351853
3,898,860
CC[C@@H]1CN(C(=O)OC)CC[C@H]1NN
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 3.0432 -0.1630 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 -5.7270 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 0.0409 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -1.7637 3.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -3.1699 2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 -2.4046 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -0.9585 1.0290 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4661 -0.6882 2.4527 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8160 -4.5096 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 0.9713 4.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9004 0.6318 2.9296 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -3.3850 1.6008 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 -5.3609 2.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -4.5792 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 14 1 0 7 3 1 6 5 4 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 11 1 1 8 4 1 0 9 12 1 0 9 13 2 0 11 10 1 0 12 5 1 0 14 9 1 0 M END
75,245,188
-1.517276
3.577606
-2.083858
-6.163379
1.670779
7.834158
-18,206.584146
3,898,862
Cc1cc([C@]2(C)OC(=O)N=C2O)ccc1Cl
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.0721 0.0935 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 2.7248 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 -0.0619 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 -1.2267 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 1.1819 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 0.0258 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 1.1629 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 -1.1731 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 3.6586 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6230 3.2409 1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4618 2.4163 -0.3522 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1427 -2.6679 -0.0912 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 4.1101 1.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 4.2645 -0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4817 3.3054 2.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6189 2.2480 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 3 7 1 0 4 8 1 0 5 6 1 0 6 1 1 0 7 5 2 0 8 12 1 0 8 6 2 0 9 13 2 0 10 15 2 0 11 2 1 6 11 7 1 0 11 9 1 0 11 16 1 0 13 10 1 0 14 9 1 0 16 10 1 0 M END
75,245,197
-3.64784
-1.459209
-5.410465
-7.083124
-1.205464
5.877659
-31,723.529578
3,898,864
O=C(O)/C=C/C(F)F
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4858 0.1482 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 1.0018 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 0.5687 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 0.4872 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 -0.0663 -0.5769 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 1.9172 0.1898 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 -0.6822 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 1.4324 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 2 0 4 7 2 0 4 2 1 0 5 3 1 0 6 3 1 0 8 4 1 0 M END
75,245,205
1.48288
2.512232
1.222212
-7.782456
-1.929287
5.853169
-13,739.990362
3,898,865
C/C(=C\c1cc(C)on1)[N+](=O)[O-]
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9552 -0.4610 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 4.6463 -3.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 0.8370 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 2.8068 -2.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -0.1221 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 3.5023 -2.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 1.8294 -1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 1.9395 -1.6262 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 -0.9812 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -1.8541 1.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 -0.7877 0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 2.9918 -2.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 3 5 2 0 4 7 1 0 5 1 1 0 5 9 1 0 6 12 1 0 6 4 2 0 7 3 1 0 8 7 2 0 9 10 1 0 11 9 2 0 12 8 1 0 M CHG 2 9 1 10 -1 M END
75,245,214
-0.449889
4.206316
-3.492137
-7.249113
-2.663995
4.585118
-16,505.944637
3,898,866
N#Cc1ccn2c1C(=O)NCN2
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.3921 0.0062 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 1.0997 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0467 -2.4949 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.7256 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 -1.1586 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -0.7385 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -1.4753 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 -3.5652 0.3013 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 -0.6335 -0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 1.3808 -0.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2691 0.6333 -0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -2.6889 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 2 0 3 8 3 0 5 3 1 0 6 5 2 0 7 6 1 0 9 7 1 0 9 4 1 0 10 11 1 0 10 4 1 0 11 2 1 0 11 6 1 0 12 7 2 0 M END
75,245,220
3.475817
8.958622
1.387881
-6.54978
-1.374175
5.175605
-15,361.535012
3,898,867
N[C@@H]1C[C@@H](c2ccc(C(F)(F)F)nc2)NN1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.3656 -2.1841 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -1.2808 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 -4.1202 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 -0.5168 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -1.8118 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7301 -0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2068 -0.0258 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0461 -4.9254 -0.3553 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3094 1.0118 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 0.5458 -0.8139 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 2.1354 -0.9235 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 1.3539 1.0093 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 -4.9206 0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 0.3588 0.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -3.0420 -1.7594 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2557 -4.2921 -1.6819 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 7 1 0 4 14 1 0 5 4 2 0 6 5 1 6 6 3 1 0 7 9 1 0 7 14 2 0 8 3 1 0 8 13 1 1 9 12 1 0 10 9 1 0 11 9 1 0 15 16 1 0 15 6 1 0 16 8 1 0 M END
75,245,224
-0.577269
-3.700938
1.584346
-6.07086
-1.393223
4.677637
-23,621.133117
3,898,868
O=C1N[CH][N][C@@H]2C1=Nc1cnccc12
RDKit 3D 14 16 0 0 1 0 0 0 0 0999 V2000 0.8529 -0.1195 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 -0.1323 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 -2.2782 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 -1.4682 -1.2613 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1176 -1.2623 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 -2.3551 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2879 -1.7113 -1.9024 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2818 -3.0673 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5777 -3.7702 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 -1.1707 -0.8324 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 -0.8462 -1.5879 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.6365 -2.8509 -1.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 -3.4350 -0.7139 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -4.9427 -0.7715 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 1 2 1 0 2 10 2 0 4 12 1 0 5 6 1 0 6 13 1 0 6 3 2 0 7 11 1 1 7 5 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 14 2 0 10 3 1 0 11 4 1 0 12 9 1 0 M RAD 2 4 2 11 2 M END
75,245,225
-3.499718
2.574698
-1.625129
-6.949788
-2.511611
4.438177
-17,436.296375
3,898,871
[C][N]/C(C#N)=C(/Cl)C(F)(F)F
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.8749 -0.2060 -0.1642 C 0 0 0 0 0 1 0 0 0 0 0 0 4.1475 -0.7730 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 -0.0698 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 0.6151 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 1.3587 2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 0.6830 1.1172 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 1.9611 2.9754 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 2.2929 1.5353 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 0.5033 2.7717 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7088 -1.3514 -1.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 -0.1293 -0.0548 N 0 0 0 0 0 2 0 0 0 0 0 0 1 11 1 0 2 3 1 0 3 4 2 0 4 6 1 0 4 5 1 0 5 9 1 0 5 7 1 0 8 5 1 0 10 2 3 0 11 3 1 0 M RAD 2 1 2 11 2 M END
75,245,236
1.310488
1.120628
1.622081
-8.285867
-3.32251
4.963357
-28,834.264163
3,898,873
COC1=CC=C(Cl)C2=NC(=O)C=C(C)[C@@H]12
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.9195 -5.6296 -2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 -3.6122 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 -0.7833 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 -1.7084 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 -5.1497 -2.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 -4.7288 -2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 -1.1356 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 -2.9358 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2861 -4.2972 -3.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 -3.2776 -1.8072 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3495 -2.5046 -2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5355 -0.0183 -2.4180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -2.9415 -2.9684 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2117 -4.7338 -4.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 -3.8915 0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 5 6 2 0 6 1 1 0 10 6 1 1 7 3 2 0 8 4 2 0 8 15 1 0 9 5 1 0 9 13 1 0 10 8 1 0 11 10 1 0 11 7 1 0 12 7 1 0 13 11 2 0 14 9 2 0 15 2 1 0 M END
75,245,238
-7.379422
-0.179129
5.764662
-5.970178
-2.283035
3.687143
-29,674.672603
3,898,875
N[C@H]1[N][C](O)C[C@H](c2ccccc2C(=O)O)N1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -2.2484 1.8584 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 0.5799 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 2.5277 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -0.0144 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 3.4352 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 1.9635 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 0.6599 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 2.7895 -0.1795 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3065 4.5533 -1.6454 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8870 -0.0459 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 5.2164 0.3754 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8230 6.1453 1.4278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 3.8156 0.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 5.4187 -0.7215 N 0 0 0 0 0 2 0 0 0 0 0 0 3.1380 4.6380 -2.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 0.4316 -1.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 -1.3544 -1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 8 1 0 6 3 2 0 7 4 2 0 7 6 1 0 8 6 1 1 8 13 1 0 9 15 1 0 9 5 1 0 9 14 1 0 10 7 1 0 11 13 1 0 11 12 1 1 14 11 1 0 16 10 2 0 17 10 1 0 M RAD 2 9 2 14 2 M END
75,245,242
-2.011724
-4.601578
-0.196636
-6.030043
-1.542886
4.487157
-22,229.226453
3,898,877
CO[C@H]1O[C@H](CO)[C@@H](O)[C@]1(C)OC
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 1.2106 0.8864 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -0.7097 -3.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 1.0576 1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 2.0203 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 1.8106 -2.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9158 2.2446 -0.9748 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6262 -0.0472 -1.5015 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5473 0.8963 -0.2837 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2485 1.4579 -2.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 2.9011 -1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.1034 -2.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 0.4578 0.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 0.3793 -2.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 5 4 1 1 5 6 1 0 6 8 1 0 7 8 1 0 8 1 1 1 8 12 1 0 9 4 1 0 6 10 1 6 7 11 1 6 12 3 1 0 13 5 1 0 13 7 1 0 M END
75,245,256
-1.870018
-1.734916
1.303769
-6.680395
1.972825
8.65322
-18,790.78504
3,898,878
COC(=O)[C]1[N]N(C)C2=CC(=O)C=C[C@@H]12
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.1297 -1.0793 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 4.0878 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -1.8707 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 -0.8163 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -2.5397 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -2.8632 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 -0.6657 0.1683 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5361 -1.4571 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 0.6388 0.6482 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9746 1.8566 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 0.5062 0.9456 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5451 -0.7692 0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 -3.8533 -2.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1759 1.9097 0.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 2.8774 1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 3 6 1 0 3 4 2 0 4 7 1 0 5 8 2 0 6 5 1 0 7 9 1 6 8 7 1 0 8 12 1 0 9 10 1 0 9 11 1 0 10 15 1 0 12 11 1 0 13 6 2 0 14 10 2 0 15 2 1 0 M RAD 2 9 2 11 2 M END
75,245,257
-2.079941
3.131776
2.910939
-6.084466
-2.084392
4.000074
-19,652.098614
3,898,879
CN[C@@H]1C[C]([C]2C=CC(=O)C=C2C)NCN1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.8442 -0.1314 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 4.2687 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1850 -0.1528 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5313 1.0338 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -1.2504 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 2.8266 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 4.9504 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 -0.0633 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -1.4030 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 1.1825 0.0161 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5630 2.4805 0.0128 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7706 4.3335 0.1421 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4961 4.7140 0.7397 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 3.5548 -0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 5.0313 0.8662 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -2.5034 -0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 13 1 0 3 4 2 0 5 8 2 0 5 9 1 0 7 15 1 0 9 3 1 0 10 8 1 0 10 4 1 0 11 14 1 0 11 10 1 0 11 6 1 0 12 6 1 0 12 13 1 1 12 15 1 0 14 7 1 0 16 9 2 0 M RAD 2 10 2 11 2 M END
75,245,418
-4.167231
8.910058
-0.283301
-5.025943
-1.450367
3.575576
-19,236.787945
3,898,881
CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H]1CO1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 -0.3836 -0.6983 -1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -2.2407 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -2.0972 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 1.1397 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 -0.5589 2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 2.2479 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 4.3404 -2.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 2.8651 -0.8128 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4953 3.2855 -2.0323 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2378 -1.2941 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 3.9722 -0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 4.6281 -1.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7953 1.0698 -0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 0.1051 0.6154 Si 0 0 0 0 0 4 0 0 0 0 0 0 1 10 1 0 3 10 1 0 9 7 1 6 7 12 1 0 8 11 1 1 8 6 1 0 9 12 1 0 9 8 1 0 10 2 1 0 10 14 1 0 13 6 1 0 13 14 1 0 14 4 1 0 14 5 1 0 M END
75,245,557
-0.717161
-1.001752
-0.234834
-7.126662
1.572818
8.69948
-24,748.510192
3,898,882
C=C[C@@H](C)CC/C=C(\C)[C@H](O)CC#N
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 1.2759 -1.6048 3.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 0.8825 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7716 -4.0836 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 -0.7189 2.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8483 -2.2307 2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 -0.7814 1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 -2.4056 2.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5737 -2.9529 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3816 -1.6174 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -0.5310 1.5730 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1763 -3.1651 1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 -3.1771 1.9067 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2073 -0.5434 -0.3182 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0430 -2.2771 2.9303 O 0 0 0 0 0 0 0 0 0 0 0 0 10 2 1 1 3 11 1 0 4 1 2 0 5 7 1 0 6 5 1 0 8 12 1 0 9 8 1 0 10 6 1 0 10 4 1 0 11 12 1 0 11 7 2 0 12 14 1 1 13 9 3 0 M END
75,245,572
-0.750522
-2.633295
0.032721
-6.544338
0.315652
6.85999
-16,289.675394
3,898,886
COC(=O)C[C@H](O)C/C=C/[Si](C)(C)C
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 -3.5395 -3.2267 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 -0.1315 5.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 -2.2908 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 0.7073 2.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 0.3453 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 0.3991 1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -0.4733 3.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 -1.9278 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -0.3918 0.5284 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3093 -2.4739 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5162 0.0263 -0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 -2.6181 2.8487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 -2.7478 0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 -0.5410 3.8769 Si 0 0 0 0 0 4 0 0 0 0 0 0 3 14 1 0 4 14 1 0 5 7 2 0 6 5 1 0 7 14 1 0 8 10 1 0 9 8 1 0 9 6 1 0 10 12 2 0 9 11 1 6 13 10 1 0 13 1 1 0 14 2 1 0 M END
75,245,648
-0.37693
-0.498069
0.11517
-6.772914
-0.103403
6.66951
-24,715.869881
3,898,887
C/C(=C\c1ccccc1)[C@H](O)C[N+](=O)[O-]
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.4551 -0.7978 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 2.0545 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 1.6455 -2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 1.9794 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 1.1588 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 1.4833 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.5263 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 -0.1981 1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -0.2475 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 1.0473 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 -0.6162 0.5881 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3766 1.2813 2.1132 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 -2.0064 0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 1.6738 2.9878 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 2.0009 1.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 5 2 0 3 2 1 0 4 6 1 0 5 10 1 0 7 9 2 0 8 12 1 0 9 11 1 0 9 1 1 0 10 7 1 0 10 6 2 0 11 8 1 0 12 14 1 0 11 13 1 1 15 12 2 0 M CHG 2 12 1 14 -1 M END
75,245,652
-1.890857
-2.63007
0.045929
-6.293993
-1.86398
4.430013
-19,246.537947
3,898,888
C=C(CCl)[C@@H]1CC[C@]2(C)O[C@@H]2C1
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 2.4638 0.6350 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -3.7199 2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -2.4533 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 -2.8945 1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -0.7556 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 0.2346 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 0.0038 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -0.9778 -0.2566 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1994 -1.5258 0.7971 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5995 -2.6014 1.6152 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5927 1.1641 -1.5114 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 -1.3016 2.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 4 10 1 0 9 5 1 6 6 7 1 0 7 1 2 0 8 5 1 0 8 3 1 0 8 7 1 1 9 10 1 0 9 12 1 0 10 2 1 1 10 12 1 0 11 6 1 0 M END
75,245,653
0.481111
-2.63076
0.456194
-6.88448
-0.307489
6.576992
-25,183.334358
3,898,890
CC(=O)C[C@@H](c1ccc(F)cc1)n1cncn1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 5.8155 1.5675 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 1.9794 5.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 1.6444 3.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.4034 6.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 1.0594 5.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 1.7371 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 5.3954 3.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 5.2268 2.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5451 2.1481 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 2.1069 3.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 0.9487 6.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 2.6921 2.6973 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7947 0.3883 7.2633 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 6.1466 3.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 4.0842 3.5651 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 3.9888 2.9382 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 2.8931 -0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 4 2 0 3 10 2 0 3 5 1 0 5 11 2 0 12 6 1 1 8 16 1 0 8 14 2 0 9 6 1 0 10 2 1 0 11 4 1 0 11 13 1 0 12 16 1 0 12 10 1 0 14 7 1 0 15 7 2 0 16 15 1 0 17 9 2 0 M END
75,245,662
0.386315
-3.351819
-0.606381
-6.710328
-0.729265
5.981062
-21,872.662677
3,898,891
CC(=O)OC[C@@]1(C)CC(C)(C)CC1=O
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 7.1786 -1.2344 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1927 -2.2126 4.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6322 -0.9174 5.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 -0.1936 3.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3799 0.1121 3.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 -1.7411 3.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 -0.6576 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 -1.0720 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0508 0.6577 3.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 -1.2100 4.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 -0.5155 2.9109 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7564 -1.1361 -1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7873 1.8154 2.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -0.8473 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 10 1 0 5 10 1 0 6 10 1 0 8 14 1 0 9 5 1 0 10 3 1 0 11 7 1 0 11 9 1 0 11 6 1 0 11 4 1 1 12 8 2 0 13 9 2 0 14 7 1 0 M END
75,245,668
1.899293
-2.410246
1.824418
-6.508963
-0.533343
5.97562
-17,842.673815
3,898,892
CC1(C)CC2=CC(=O)OC[C@@]2(C)C1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 1.4656 -0.0289 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 0.6728 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -2.2708 -2.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 0.6457 -3.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 0.6916 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 -1.4697 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -1.7716 -2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 0.0710 -2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4739 -0.1507 -3.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -0.0225 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 -1.4031 -1.9270 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0928 0.2404 -4.7968 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -1.4117 -3.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 4 8 2 0 5 10 1 0 6 10 1 0 7 11 1 0 8 11 1 0 8 5 1 0 9 13 1 0 9 4 1 0 10 2 1 0 10 1 1 0 11 3 1 6 11 6 1 0 12 9 2 0 13 7 1 0 M END
75,245,669
-3.57228
-0.574915
4.506361
-6.928019
-1.077571
5.850448
-15,762.359079
3,898,893
CC1(C)C[C@H]2CC(=O)OC[C@]2(C)C1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 1.0510 0.3311 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 -0.2670 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0913 1.1347 -3.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -1.3613 -2.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 -1.1271 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 1.2852 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4112 1.4310 -2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -0.6628 -1.5996 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9357 -0.5844 -3.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 0.0559 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0357 0.8422 -1.8645 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6668 -1.0920 -4.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0897 0.7429 -3.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 8 4 1 6 5 10 1 0 6 10 1 0 7 11 1 0 8 5 1 0 9 13 1 0 9 4 1 0 10 2 1 0 11 3 1 6 11 8 1 0 11 6 1 0 12 9 2 0 13 7 1 0 M END
75,245,670
-3.403699
0.970133
3.406594
-6.941624
0.380959
7.322584
-15,795.386465
3,898,894
OC1=Nc2ccc(F)cc2N2CCC[C@@H]12
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 1.8891 0.7581 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 2.1830 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 -0.1965 -4.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 1.1243 -4.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -0.1716 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9008 -0.9563 -2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6756 -1.2052 -3.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 1.4297 -3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 2.0495 -1.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5939 0.3718 -2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 3.0499 -1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 -2.4936 -4.2609 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 2.7744 -2.9388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 0.7088 -1.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 4.3561 -1.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 7 2 0 4 8 2 0 5 1 1 0 6 10 2 0 7 6 1 0 8 13 1 0 8 10 1 0 9 2 1 1 10 14 1 0 11 15 1 0 11 9 1 0 12 7 1 0 13 11 2 0 14 9 1 0 14 5 1 0 M END
75,245,671
-3.310015
0.182285
4.528006
-5.044991
-0.378238
4.666753
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O=C(/C=C/c1ccccn1)c1occc1O
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.6176 0.0887 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 0.3049 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 0.8403 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 2.5875 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 3.5218 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 6.8951 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 1.2716 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 6.4596 -2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 1.7898 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 4.2688 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 6.1300 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 5.2748 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 1.9977 -1.6944 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 4.0663 1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 6.2003 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 5.4943 -2.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 5 10 1 0 5 4 2 0 6 11 1 0 7 13 1 0 7 2 2 0 8 16 1 0 8 6 2 0 9 4 1 0 9 3 1 0 10 14 2 0 11 15 1 0 12 11 2 0 12 10 1 0 13 9 2 0 16 12 1 0 M END
75,245,708
0.046678
1.111462
-2.356054
-6.035485
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4.108919
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3,898,897
N#Cc1cccc(/C=C/C(=O)c2occc2O)c1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.5906 1.6997 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 0.3890 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 1.9919 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 -2.0706 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 -2.5624 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3999 -5.6054 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5983 -4.2708 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -0.3726 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 1.2316 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -0.6733 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 0.9476 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 -4.0253 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9973 -5.7555 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 -4.4949 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 1.4663 -0.8192 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -4.8191 -0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3151 -6.8910 -0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4425 -3.5845 -0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 10 1 0 4 5 2 0 6 7 2 0 8 11 1 0 8 10 2 0 9 11 1 0 10 2 1 0 11 3 2 0 12 14 1 0 12 5 1 0 13 14 2 0 13 6 1 0 14 18 1 0 15 9 3 0 16 12 2 0 17 13 1 0 18 7 1 0 M END
75,245,709
-8.784491
-1.054007
1.097424
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4.068102
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3,898,898
O=C(/C=C/c1ccco1)c1occc1O
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.5050 0.3289 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 0.2728 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -1.5877 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 -2.8347 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 -6.7031 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8304 -0.8829 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -6.6398 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 -0.9734 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 -3.3204 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 -5.4340 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5945 -4.6780 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2369 -2.6302 -0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9663 -5.0160 0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 -1.6851 0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 -5.4442 1.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 8 2 0 3 8 1 0 3 4 2 0 5 7 2 0 6 14 1 0 8 14 1 0 9 4 1 0 9 11 1 0 10 5 1 0 11 10 2 0 11 15 1 0 12 9 2 0 13 10 1 0 15 7 1 0 M END
75,245,710
-1.50034
-2.77129
1.376081
-5.703506
-1.757855
3.945651
-19,722.944341
3,898,901
C=CCO/N=C1\C[C@H](C)CC[C@H]1C(C)C
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 5.0893 2.9433 1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 -2.3497 -3.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -4.5829 -2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4590 -0.4628 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7297 1.7752 1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2023 -2.5590 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8532 -3.2930 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 0.7181 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0013 -0.3431 -1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3666 -3.1458 -2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1166 -1.2013 -0.6091 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7377 -2.4325 -2.0413 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7030 -1.1139 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 -0.8068 -0.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7711 0.3840 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 3 10 1 0 5 1 2 0 6 11 1 0 7 6 1 0 8 5 1 0 9 11 1 0 12 10 1 1 11 4 1 6 12 7 1 0 12 13 1 0 13 9 1 0 13 14 2 0 14 15 1 0 15 8 1 0 M END
75,246,033
0.849952
-0.161035
0.050673
-6.234128
0.282998
6.517127
-17,391.978424
3,898,903
CC(C)=CCO/N=C1\C[C@H](C)CC[C@H]1C(C)C
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 0.1283 1.1340 3.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 1.3986 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2757 1.4123 2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7761 -0.3465 3.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7510 4.3203 7.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 3.1417 6.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1031 2.0230 5.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 0.8885 3.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 0.8063 2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4532 3.3270 5.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 1.1292 2.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8638 1.1056 2.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1683 3.1947 6.4363 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4172 2.1611 3.8843 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9121 2.2728 4.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 1.4880 3.4237 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7809 1.6992 3.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 3 12 1 0 6 13 1 0 7 6 1 0 9 8 1 0 9 17 1 0 10 13 1 0 11 1 1 0 11 8 2 0 12 4 1 0 14 12 1 6 13 5 1 1 14 15 1 0 14 7 1 0 15 10 1 0 16 17 1 0 16 15 2 0 M END
75,246,035
-0.384486
0.516722
0.244929
-6.111677
0.367354
6.479031
-19,531.792295
3,898,905
CC(=O)C/C(C)=N\Oc1ccccc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.5297 0.9446 -2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 -2.6496 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 0.2876 5.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 1.2964 4.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -1.0282 4.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2139 1.0119 2.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 -1.3314 3.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 -1.5500 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -0.0940 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 -1.9303 -1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 -0.3083 2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 0.3377 0.1851 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -1.6314 -2.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 -0.7219 1.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 4 3 2 0 5 3 1 0 6 4 1 0 7 5 2 0 8 9 1 0 9 12 2 0 10 8 1 0 10 2 1 0 11 6 2 0 11 7 1 0 12 14 1 0 13 10 2 0 14 11 1 0 M END
75,246,160
1.053458
-0.891366
0.575763
-5.923919
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4.97152
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3,898,906
N[C@H]1[N][C](c2cc3ccccc3[nH]2)ON1
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 2.0322 -0.5930 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 0.8038 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -1.3862 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 1.4343 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 -1.2693 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -0.7803 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 0.6322 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 -0.1793 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -0.0733 -0.6125 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9722 0.6524 -0.8569 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6016 1.2642 0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 0.9661 -0.4656 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5558 1.0065 -0.8931 N 0 0 0 0 0 2 0 0 0 0 0 0 -6.0076 -0.8556 -0.8573 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6489 -1.2243 -0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 6 1 0 6 3 2 0 7 4 2 0 7 6 1 0 8 5 2 0 9 15 1 0 9 8 1 0 10 11 1 1 12 8 1 0 12 7 1 0 13 10 1 0 13 9 1 0 14 10 1 0 14 15 1 0 M RAD 2 9 2 13 2 M END
75,246,421
-0.131647
-0.18983
-0.787613
-5.771535
-1.251724
4.519811
-18,537.92145
3,898,908
C=CC[C@@H](/C=C/C)N[S@H]([O])C(C)(C)C
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 1.1935 1.1138 3.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 0.3015 2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 -4.4687 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 -4.5325 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4393 -4.3239 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 0.4476 2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 0.1426 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 0.7487 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 -0.1377 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 -0.2704 0.6986 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9757 -3.9881 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 -1.6943 0.6505 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.8490 -0.3110 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7621 -2.1095 -0.6571 S 0 0 2 0 0 0 0 0 0 0 0 0 4 11 1 0 5 11 1 0 6 1 2 0 7 9 2 0 7 2 1 0 8 6 1 0 10 8 1 1 10 9 1 0 11 3 1 0 12 10 1 0 14 11 1 0 14 13 1 1 14 12 1 0 M RAD 1 13 2 M END
75,246,440
2.860673
-1.024938
0.69417
-6.005553
0.141499
6.147052
-26,120.097882
3,898,909
C=CC[C@@H](C=C)N[S@H]([O])C(C)(C)C
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 1.4886 2.4580 -2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.8716 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7350 -1.2094 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7743 -2.5447 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3458 -3.3397 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 1.1940 -2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 -1.0828 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 0.4227 -2.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 -0.0793 -1.0157 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9269 -2.1228 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7082 -0.7200 -1.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 0.0764 0.9079 O 0 0 0 0 0 1 0 0 0 0 0 0 5.5001 -1.1472 0.2818 S 0 0 2 0 0 0 0 0 0 0 0 0 1 6 2 0 3 10 1 0 5 10 1 0 7 2 2 0 8 6 1 0 9 8 1 6 9 7 1 0 10 13 1 0 10 4 1 0 11 9 1 0 13 11 1 0 13 12 1 6 M RAD 1 12 2 M END
75,246,441
-0.462916
-1.635714
-2.248713
-5.981062
0.14422
6.125283
-25,050.163687
3,898,912
C[C@H]1[N][C](c2cc3cc(Cl)ccc3[nH]2)ON1
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 3.8053 -1.4744 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6554 3.8237 6.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4024 2.5591 5.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0147 4.8515 4.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 3.0993 3.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -1.0830 1.1510 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7430 3.5766 4.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9628 4.9477 5.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 2.4432 4.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 1.7350 3.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 0.7361 2.2274 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3296 6.5282 6.3837 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 -0.5247 2.2833 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9953 1.3412 3.9816 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 -0.0093 0.7236 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 1.1981 1.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 3 2 2 0 4 8 2 0 5 7 1 0 6 13 1 0 7 9 2 0 7 4 1 0 8 2 1 0 8 12 1 0 9 3 1 0 10 5 2 0 10 14 1 0 11 13 1 0 11 10 1 0 14 9 1 0 15 6 1 0 15 16 1 0 16 11 1 0 M RAD 2 11 2 13 2 M END
75,246,513
-0.668018
-3.405563
-0.067328
-6.013716
-1.450367
4.563349
-30,607.881582
3,898,913
C[C@@H]1CC(=O)[C@H]2CCS(=O)(=O)[C@@H]12
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 0.8728 -0.0370 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 1.7681 -2.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6903 0.7501 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 1.0489 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -0.1072 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3539 1.5570 -1.4817 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3863 2.1348 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 0.0623 -1.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7095 3.2718 0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 -1.5386 -2.6987 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 -1.4386 -0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -0.7822 -1.4340 S 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 6 2 3 1 0 6 2 1 1 3 12 1 0 5 4 1 0 6 8 1 0 6 7 1 0 7 9 2 0 7 4 1 0 8 5 1 0 10 12 2 0 8 12 1 1 12 11 2 0 M END
75,246,533
-2.11929
2.22295
-0.338212
-7.080402
-1.175532
5.904871
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3,898,914
N#C/C(=C1\NCCN1Cc1ccco1)[N+](=O)[O-]
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.1263 0.4072 3.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 0.2325 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 -5.1223 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -3.8495 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 -0.4958 3.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -3.3315 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 -1.4090 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 -0.7608 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -2.6250 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 -3.2541 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -4.0140 2.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -4.5553 1.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 -2.8069 0.1315 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -1.3892 0.2175 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -0.8553 -0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0281 -0.9190 0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 -1.2189 2.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 2 1 1 0 3 12 1 0 4 3 1 0 6 11 3 0 7 8 1 0 8 2 2 0 8 17 1 0 9 6 1 0 10 9 2 0 10 12 1 0 13 7 1 0 13 4 1 0 13 10 1 0 14 16 1 0 14 9 1 0 15 14 2 0 17 5 1 0 M CHG 2 14 1 16 -1 M END
75,246,613
8.189104
-3.115059
-0.458465
-6.375628
-1.659894
4.715733
-22,629.113909
3,898,915
C(=C/c1ccc2nncn2c1)\c1ccccc1
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.3948 -3.5103 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 -2.1760 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9649 -3.8176 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 -1.1614 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 -2.8039 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 -0.3335 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 -0.3960 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 2.0961 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1822 3.1228 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 0.4793 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3454 1.5810 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -1.4505 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 0.7296 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 2.8454 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7420 2.8260 -0.6595 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6396 3.6304 -0.7617 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9731 1.5157 -0.5023 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 7 2 0 6 12 1 0 8 13 1 0 9 14 1 0 9 8 2 0 11 17 1 0 12 5 1 0 12 4 2 0 13 10 2 0 13 7 1 0 14 17 1 0 15 11 2 0 16 14 2 0 16 15 1 0 17 10 1 0 M END
75,246,888
-4.185575
-4.700875
0.564681
-5.823236
-1.779625
4.043612
-19,165.781742
3,898,916
CN[C@H]1NN[C@H](N)[C@H]1/C(O)=N\c1ccccc1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 6.4380 0.3534 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 -0.5625 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1928 -1.5538 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 0.5315 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 -1.4640 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 0.6323 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -0.3748 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 -1.8988 2.0524 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7455 -3.0459 2.9109 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4626 -1.3517 1.4183 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4206 -0.8685 2.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 -4.2826 2.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3734 -0.0037 0.9098 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -0.2227 2.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 -2.3711 3.4906 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4663 -1.4218 2.5073 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 -0.6369 4.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 2 4 2 0 2 3 1 0 3 5 2 0 4 6 1 0 5 7 1 0 6 7 2 0 7 14 1 0 8 9 1 0 8 11 1 1 9 15 1 0 10 8 1 0 10 16 1 0 11 17 1 0 9 12 1 6 10 13 1 1 14 11 2 0 16 15 1 0 M END
75,246,997
1.331514
-2.953037
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O=C1C=CC(=C2CN[C@@H]3NON[C@H]3N2)C=C1
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 0.6050 1.1223 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -1.3032 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 1.3513 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 -1.0922 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 -1.8779 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -0.2156 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 0.2561 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2581 -0.4479 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7135 -1.0073 2.3415 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0349 0.3381 2.5620 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6834 -2.0019 2.5467 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 0.5569 1.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 -0.8728 3.3164 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 1.2712 2.7081 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 0.4588 -1.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 0.4267 2.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 6 1 0 3 1 2 0 4 2 2 0 5 11 1 0 6 8 2 0 7 4 1 0 7 3 1 0 8 5 1 0 8 12 1 0 9 11 1 1 9 10 1 0 9 13 1 0 10 14 1 6 12 10 1 0 14 16 1 0 15 7 2 0 16 13 1 0 M END
75,247,038
5.936778
-2.492734
3.791883
-5.493979
-1.940172
3.553807
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3,898,919
COc1cccc(NC[C@H]2N=NC(O)=N2)c1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.3297 2.3883 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 -1.9004 -1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -1.3385 -3.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 -1.1099 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 0.8619 -2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 1.9328 -4.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 0.0506 -3.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 0.2767 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 2.9106 -5.2135 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2735 2.3371 -5.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 0.5967 -4.5007 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 2.4319 -6.3295 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 3.1110 -4.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 2.7540 -4.4589 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 1.9207 -6.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 0.9870 0.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 2 4 2 0 3 2 1 0 5 8 2 0 6 11 1 0 7 3 2 0 7 5 1 0 8 4 1 0 8 16 1 0 9 6 1 1 9 13 1 0 10 14 1 0 11 7 1 0 12 10 2 0 12 9 1 0 14 13 2 0 15 10 1 0 M END
75,247,072
-1.824254
0.769334
-3.51625
-5.178327
-2.138815
3.039512
-20,617.2761
3,898,920
[O][C@@H]1CC[N][C](S)N1
RDKit 3D 8 8 0 0 1 0 0 0 0 0999 V2000 0.3905 1.3200 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 0.9367 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 0.4083 0.2004 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4031 -1.2822 -0.1087 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3623 -0.4401 0.0018 N 0 0 0 0 0 2 0 0 0 0 0 0 0.9345 -1.0854 -0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7829 0.5083 1.4493 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.8767 -3.0711 -0.2941 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 2 1 0 3 7 1 1 4 8 1 0 4 5 1 0 5 2 1 0 6 4 1 0 6 3 1 0 M RAD 3 4 2 5 2 7 2 M END
75,247,074
-2.415903
-1.738613
-1.801589
-0.103403
4.30212
4.405523
-20,124.031761
3,898,926
C/C(O)=N\CCOC[C@H](/N=C(\C)O)C(=O)O
RDKit 3D 16 15 0 0 1 0 0 0 0 0999 V2000 1.2463 -4.8296 -4.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 0.7008 -9.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -3.3824 -6.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 -2.9408 -7.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -1.1843 -7.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -5.3939 -5.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 0.5377 -9.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 0.2565 -7.6575 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6486 0.7325 -6.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -4.7775 -6.5426 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8483 0.3563 -9.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -6.7038 -5.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 0.6297 -11.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 0.8152 -5.5823 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 1.0166 -7.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 -1.5532 -7.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 1 1 0 7 2 1 0 7 11 2 0 8 5 1 1 8 9 1 0 9 14 2 0 10 3 1 0 10 6 2 0 11 8 1 0 12 6 1 0 13 7 1 0 15 9 1 0 16 4 1 0 16 5 1 0 M END
75,247,134
-5.399842
-1.28885
-0.954332
-6.66951
-0.051702
6.617809
-22,807.991623
3,898,931
C/C=C/CC[C@@H](C)C(C)(C)C(=O)OC
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 1.4934 1.1544 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7562 -1.2633 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1322 -2.6684 4.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 -4.5564 2.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7835 -5.1426 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 0.6680 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 -0.5975 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7178 -1.0860 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 -1.7337 1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6945 -2.3573 1.6548 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4856 -3.9116 2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0889 -3.3493 2.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4598 -3.8147 3.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5163 -4.5674 1.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 10 2 1 1 5 14 1 0 6 7 2 0 6 1 1 0 8 7 1 0 8 9 1 0 10 9 1 0 10 12 1 0 11 12 1 0 11 13 2 0 12 4 1 0 12 3 1 0 14 11 1 0 M END
75,247,318
-1.012436
-0.352615
-1.419996
-6.449098
0.438103
6.887202
-16,897.562997
3,898,932
O=C1C=C[C@H]2N=CC(F)=CC2=N1
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 2.9466 -2.5337 3.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 -3.7123 2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 -0.4749 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 0.8711 2.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 0.7265 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -1.4243 2.7513 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3252 -1.6579 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -3.9420 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 1.8698 0.6038 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 -0.1028 3.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 -2.8110 0.8346 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 -5.0629 1.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 5 2 0 3 7 1 0 4 10 2 0 5 4 1 0 6 10 1 0 6 1 1 6 7 6 1 0 8 2 1 0 9 5 1 0 11 7 2 0 11 8 1 0 12 8 2 0 M END
75,247,395
0.690144
3.939326
2.155047
-6.813731
-2.941551
3.87218
-16,118.894407
3,898,933
O=c1ccc2ncc(F)c3c2n1C[C@@]31CO1
RDKit 3D 16 19 0 0 1 0 0 0 0 0999 V2000 1.3909 -1.7807 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 -0.9341 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 -1.3913 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 2.3838 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 3.3007 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 0.0114 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 -1.2561 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 0.5355 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 0.8136 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0522 0.1368 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 2.2772 -0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6256 0.5379 -0.1430 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.0124 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 0.9840 -0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 1.3205 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 3.1701 0.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 13 1 0 11 4 1 6 4 14 1 0 5 16 1 0 6 3 2 0 7 13 2 0 7 1 1 0 8 2 1 0 9 6 1 0 9 10 2 0 10 7 1 0 11 5 1 0 11 9 1 0 11 16 1 0 12 6 1 0 14 10 1 0 14 8 1 0 15 8 2 0 M END
75,247,397
-1.85473
0.152135
-1.697704
-6.329368
-2.051738
4.27763
-21,310.204964
3,898,934
Cc1ccc([CH]N(C)[O])s1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.6142 0.0001 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 3.6125 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 -0.9821 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -0.5973 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8538 1.3258 0.2645 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1123 0.0349 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 0.7343 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2173 2.5563 0.5838 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4419 2.9190 0.6164 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9821 1.5133 0.3828 S 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 3 6 2 0 4 7 2 0 5 8 1 0 6 1 1 0 6 10 1 0 7 5 1 0 7 10 1 0 8 9 1 0 8 2 1 0 M RAD 2 5 2 9 2 M END
75,247,416
-4.134677
-1.277729
-0.138988
-5.107577
-1.447646
3.659931
-21,775.76344
3,898,935
Cc1ccc([CH]N(C)[O])o1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8841 0.3148 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 3.3162 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -1.2170 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 -0.9338 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 1.1734 0.3945 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3184 -0.0601 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 0.3939 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 2.4481 0.7246 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 3.0174 0.8577 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2340 0.9331 0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 3 6 2 0 4 7 2 0 5 8 1 0 6 1 1 0 6 10 1 0 7 10 1 0 7 5 1 0 8 9 1 0 8 2 1 0 M RAD 2 5 2 9 2 M END
75,247,419
-4.155799
-1.798532
-0.41586
-4.99601
-1.208185
3.787825
-12,987.238178
3,898,937
CCC1=NN(C)[C@H](C)[C@@H](c2ccccc2)O1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.6761 -0.6493 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 2.2198 -4.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 4.3906 -2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -0.0509 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4230 2.1904 -2.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4507 2.4413 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0470 1.6468 -3.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1089 2.1580 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7051 1.3556 -4.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 2.5563 -3.6446 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7219 1.6119 -3.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 0.9707 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 1.3094 -3.4857 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6526 2.2095 -1.3636 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 3.1056 -2.3035 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 0.4159 -2.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 10 2 1 1 4 1 1 0 5 6 2 0 7 5 1 0 8 6 1 0 9 7 2 0 9 11 1 0 10 13 1 0 10 15 1 0 11 8 2 0 12 14 2 0 12 4 1 0 13 11 1 1 13 16 1 0 15 3 1 0 15 14 1 0 16 12 1 0 M END
75,247,426
0.294708
0.422579
-1.547633
-5.172884
-0.097961
5.074923
-18,800.827529
3,898,940
CN1C(=O)[C@H]2[C@H](ON(C)[C@@H]2c2ccco2)C1=O
RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 1.0820 0.4068 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 -0.8771 4.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0712 -2.7048 2.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -1.7027 2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3082 -3.7894 2.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9132 -2.2510 2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -0.9973 0.6144 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5298 -1.7586 1.9559 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5421 0.4825 1.0394 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0111 -1.1126 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 1.1343 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 0.1507 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9828 -0.7186 2.8735 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4821 -2.1217 -0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 2.2914 0.7541 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 -3.5327 2.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 0.4817 2.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 3 5 2 0 4 6 2 0 4 3 1 0 6 16 1 0 7 9 1 0 7 8 1 0 8 6 1 1 8 13 1 0 9 17 1 1 10 12 1 0 7 10 1 1 11 15 2 0 11 9 1 0 12 11 1 0 13 2 1 0 14 10 2 0 16 5 1 0 17 13 1 0 M END
75,247,496
2.024126
-1.353059
0.192811
-6.043649
-0.772803
5.270845
-22,768.562516
3,898,942
[NH][C]1N=C(O)[C@H]([N][O])/C(=N\CC(=O)O)N1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.8863 -1.2331 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 0.0418 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -3.1434 1.3408 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2082 -1.7218 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -3.8572 1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 -2.0824 1.2813 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8476 -1.6511 1.2493 N 0 0 0 0 0 2 0 0 0 0 0 0 2.2984 -0.8922 0.5391 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 -1.3393 0.8417 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4137 -3.3649 1.7736 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -3.9288 0.1806 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1736 0.0099 0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 1.1680 0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 -5.0988 2.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 -5.0255 0.5249 O 0 0 0 0 0 1 0 0 0 0 0 0 2 1 1 0 2 12 2 0 3 5 1 0 4 3 1 0 5 14 1 0 6 7 1 0 6 10 1 0 8 1 1 0 8 4 2 0 9 4 1 0 9 6 1 0 10 5 2 0 11 15 1 0 3 11 1 6 13 2 1 0 M RAD 4 6 2 7 2 11 2 15 2 M END
75,247,563
0.754682
-1.170214
0.091145
-7.202854
-4.30212
2.900734
-21,970.144891
3,898,943
NCc1ccc(N/N=C/c2ccccc2)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 6.2365 4.7217 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 4.4381 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1530 3.6759 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 3.1209 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7754 2.3611 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1539 -3.8388 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 -5.1106 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4308 -2.6535 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 -3.9379 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3791 -6.3649 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 0.6961 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5845 -5.0841 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4648 2.0635 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0947 -2.6968 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0942 -7.3147 0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 -0.3204 -0.5736 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 -1.5406 -0.2992 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 4 1 0 3 1 1 0 3 5 2 0 5 13 1 0 6 8 2 0 6 12 1 0 7 9 1 0 8 14 1 0 10 12 1 0 10 15 1 0 12 7 2 0 13 4 2 0 13 11 1 0 14 17 1 0 14 9 2 0 16 11 2 0 16 17 1 0 M END
75,247,627
-0.258607
-0.151804
0.619714
-4.97152
-1.061244
3.910276
-19,231.355514
3,898,945
C[C@@H]1Cc2cc(F)ccc2O1
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 1.1017 0.3463 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 0.0990 3.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 0.9412 3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 -1.3306 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -1.8731 2.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 0.0934 0.1119 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8510 -1.0339 1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 -1.2801 3.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 0.3516 1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8672 -2.0792 4.6314 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 1.0459 1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 3 2 2 0 4 7 1 0 5 8 2 0 6 4 1 0 6 11 1 0 7 9 2 0 7 5 1 0 8 2 1 0 8 10 1 0 9 3 1 0 11 9 1 0 M END
75,247,631
-1.407754
-0.352078
-1.825604
-5.597382
-0.26395
5.333431
-14,243.407036
3,898,947
CC(C)/C=C/[C@@H](c1ccccc1)[Si](C)(C)C
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.4829 -0.0103 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 -1.2644 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8816 2.0287 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1156 1.8233 -2.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8472 4.5704 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 6.3919 2.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 5.1215 2.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3745 6.6155 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 4.0879 1.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 5.5788 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 1.1785 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 1.8925 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -0.1347 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 4.2954 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1363 3.1945 -0.5952 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0132 2.9023 -0.9974 Si 0 0 0 0 0 4 0 0 0 0 0 0 1 13 1 0 2 13 1 0 4 16 1 0 5 16 1 0 6 7 2 0 8 6 1 0 9 7 1 0 10 14 1 0 10 8 2 0 11 13 1 0 11 12 2 0 14 9 2 0 15 12 1 0 15 14 1 0 15 16 1 1 16 3 1 0 M END
75,247,716
0.325755
-0.228021
-0.233554
-5.915755
0.076192
5.991947
-23,825.554064
3,898,950
N#CCCCCC/C=C/C=O
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.2737 -0.3548 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 -0.8638 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 -0.4741 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -0.7128 2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 -1.8913 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 -1.2288 3.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 -2.4412 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 -1.0907 4.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -3.8450 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 -0.9725 4.6568 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -4.4003 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 1 1 0 4 6 1 0 5 3 1 0 5 7 2 0 6 8 1 0 8 10 3 0 9 7 1 0 9 11 2 0 M END
75,247,781
0.725997
2.276864
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RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 3.0370 5.1610 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 4.5996 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 3.0849 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7856 2.7383 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 1.9325 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4687 3.9360 5.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2612 5.2313 3.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2043 2.7790 5.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9929 4.0690 3.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 1.5459 1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4970 5.1592 5.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9672 2.8319 3.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7752 6.3860 5.9917 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9785 6.2926 7.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 7.4480 5.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 1.6312 3.2398 O 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 5 10 1 0 7 11 2 0 8 6 2 0 9 12 2 0 9 7 1 0 10 16 1 0 11 6 1 0 11 13 1 0 12 8 1 0 13 14 1 0 15 13 2 0 16 12 1 0 M CHG 2 13 1 14 -1 M END
75,247,843
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RDKit 3D 18 21 0 0 1 0 0 0 0 0999 V2000 -1.4958 -0.8007 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 -1.3249 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 -0.1018 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 -4.9704 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 -4.6009 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3543 -4.0144 -2.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 -1.1621 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 0.0751 -1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.2750 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 0.2594 -2.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 -0.0261 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 -1.6490 -3.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 -2.6818 -2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -0.4496 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7407 -0.2148 -2.6352 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7025 -2.3129 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6113 -0.8469 -0.5942 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4340 -0.1994 -1.1891 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 5 2 0 5 9 1 0 6 13 2 0 6 4 1 0 7 2 1 0 8 3 2 0 8 14 1 0 15 10 1 1 10 11 1 0 17 11 1 6 12 15 1 0 12 13 1 0 13 16 1 0 14 7 2 0 15 18 1 0 16 17 1 0 16 9 2 0 18 14 1 0 18 17 1 0 M END
75,249,336
1.296517
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RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 3.9729 3.9019 -2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 3.2756 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0930 -5.1000 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3230 -5.6819 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 -3.8433 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 -4.4260 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 0.4035 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 -0.8974 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1548 -6.0222 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3627 -3.4925 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 1.1424 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0068 -7.2669 -1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 0.6844 -1.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 2.4297 -0.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5339 -1.8948 0.9090 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 14 1 0 3 9 2 0 3 5 1 0 4 6 2 0 5 10 2 0 8 7 2 0 8 15 1 0 9 4 1 0 10 6 1 0 10 15 1 0 11 14 1 0 11 7 1 0 12 9 1 0 13 11 2 0 M END
75,249,864
1.507176
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CCOC(=O)/C=C/SC1CCCCC1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 7.9022 6.8450 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0460 5.7531 2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 3.1977 -6.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4721 4.0350 -5.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 2.3036 -5.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 3.1483 -4.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4753 1.4178 -4.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 4.3491 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9429 3.5259 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 2.2173 -3.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 4.5412 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1953 3.9923 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9080 5.4357 1.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 3.1460 -2.6365 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 5 1 0 4 6 1 0 5 7 1 0 6 10 1 0 7 10 1 0 8 11 1 0 9 8 2 0 10 14 1 0 11 13 1 0 12 11 2 0 13 2 1 0 14 9 1 0 M END
75,249,866
-0.439931
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RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 5.5864 0.3383 -4.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 0.0679 -3.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8938 0.3949 4.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8113 1.4085 4.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1589 -0.2158 3.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7901 -0.4896 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2443 0.1745 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2725 1.1928 2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9783 1.7833 3.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 0.1947 2.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 0.2781 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8693 2.7485 3.0697 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3501 1.4934 -1.7834 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 -0.5558 -2.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6187 -0.4751 1.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 14 1 0 4 3 2 0 5 3 1 0 6 7 2 0 7 15 1 0 8 10 1 0 8 9 2 0 9 4 1 0 10 5 2 0 11 6 1 0 12 9 1 0 13 11 2 0 14 11 1 0 15 10 1 0 M END
75,249,869
-0.122665
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CCOC(=O)/C=C/Oc1ccccc1C
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.0304 3.2729 -2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 1.1429 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 1.9502 -1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7252 1.0403 5.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 0.9120 4.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 1.1093 3.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7199 0.8548 3.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 1.1226 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 1.4094 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 1.0645 2.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4988 0.9443 2.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 1.7923 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 2.6073 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 1.3716 -1.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 0.8669 1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 10 1 0 3 14 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 9 2 0 9 15 1 0 10 6 2 0 11 10 1 0 11 7 2 0 12 8 1 0 12 13 2 0 14 12 1 0 15 11 1 0 M END
75,249,889
1.240141
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CCOC(=O)/C=C/Oc1cccnc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.3964 0.0509 -3.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 1.0711 -3.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6399 -1.4221 5.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8850 -1.0116 3.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -0.1624 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3892 -1.9616 5.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1312 -0.2727 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 -1.7356 3.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 -1.1645 2.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 0.4654 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -2.1204 4.5847 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 0.9091 -0.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 0.4881 -2.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 -0.7883 1.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 13 1 0 3 6 2 0 4 3 1 0 5 7 2 0 7 14 1 0 8 11 2 0 9 8 1 0 9 4 2 0 10 12 2 0 10 5 1 0 11 6 1 0 13 10 1 0 14 9 1 0 M END
75,249,906
2.33598
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CCOC(=O)/C=C/n1cccn1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.3182 -0.7876 3.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 0.5767 3.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7371 -0.2721 -3.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5185 0.2870 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4770 0.2766 -2.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4842 -0.4858 -3.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 -0.1180 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 0.1768 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 0.3959 -1.6199 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 -0.0755 -1.9728 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 -0.2521 0.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 0.6271 2.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 6 2 0 3 5 1 0 4 8 1 0 5 9 2 0 6 10 1 0 7 4 2 0 8 12 1 0 10 9 1 0 10 7 1 0 11 8 2 0 12 2 1 0 M END
75,249,907
0.443929
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RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.7743 3.0758 2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 1.8816 3.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2218 -3.4566 -4.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 -3.3227 -4.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3366 -2.7847 -4.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 -2.5189 -3.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 0.2810 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 -0.5585 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0421 -1.1283 -2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1843 -1.9657 -3.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 -1.8445 -2.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 0.6163 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -0.5512 -1.5154 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0962 -0.9791 -1.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 0.1960 1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 1.4665 2.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 2 0 3 4 1 0 4 6 2 0 5 10 1 0 6 11 1 0 7 12 1 0 8 7 2 0 9 13 2 0 10 11 2 0 10 9 1 0 11 14 1 0 12 16 1 0 14 13 1 0 14 8 1 0 15 12 2 0 16 2 1 0 M END
75,249,910
0.716837
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RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 3.4782 1.0418 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 -1.5632 1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -3.0139 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -4.2720 1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 0.6370 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -0.0528 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 -3.7210 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 -1.8740 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 0.1466 -0.7233 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3460 -1.4917 -0.6853 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6508 -2.3672 -1.2609 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3612 -3.4985 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 -2.3625 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -3.3731 0.8890 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8937 -1.3364 -0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0458 -2.0564 -1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -4.4468 1.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 3 13 1 0 5 6 1 0 5 9 1 0 10 6 1 1 7 14 1 0 9 15 1 0 9 1 1 1 10 15 1 0 10 13 1 0 11 16 1 1 11 7 1 0 11 15 1 0 12 17 2 0 13 12 1 0 13 2 1 0 14 12 1 0 14 8 1 0 14 4 1 1 15 8 1 1 M END
75,250,012
0.955513
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RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.8317 1.4447 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5689 -3.2684 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 0.6213 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 0.4002 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 -1.0463 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 0.0946 3.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1643 -2.8168 1.1085 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9016 -1.3422 0.7003 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5265 -0.5427 3.0378 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9013 -2.9724 2.6193 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7398 -2.0053 3.4603 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6800 -0.4523 1.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 1.4543 3.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0873 -4.3074 3.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 -2.1564 4.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 7 2 1 1 3 4 1 0 3 1 2 0 4 5 1 0 8 5 1 1 7 10 1 0 8 7 1 0 8 12 1 0 9 11 1 0 9 6 1 6 10 14 1 1 10 11 1 0 11 15 1 1 12 9 1 0 13 6 1 0 M END
75,250,066
1.726798
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.1436 0.5906 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4837 -3.1549 -2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 -3.6099 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -2.2359 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 -3.9697 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 1.1030 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 0.1901 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7103 -3.2250 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 -1.2148 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -2.9875 -0.2131 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6944 0.7292 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 -1.5190 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -0.6479 -0.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1806 -3.2953 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 1.5745 -0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.1976 -1.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 3 4 1 0 5 3 2 0 6 7 2 0 7 1 1 0 8 14 2 0 9 4 2 0 9 7 1 0 10 5 1 0 10 12 1 0 11 6 1 0 12 9 1 0 13 11 1 0 13 12 2 0 15 11 2 0 16 8 1 0 10 16 1 6 M END
75,250,141
-5.584444
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0.595793
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RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 4.1324 0.8791 -4.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -0.0188 -4.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 1.0895 -3.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4390 -0.6986 -3.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 0.3992 -2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -3.1229 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -3.0851 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 -2.5301 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 -3.4820 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -3.4432 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -2.1840 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 -2.9116 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 -0.5177 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 -3.6430 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -1.8427 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 -1.1887 -0.8083 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 -3.9952 -0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -2.2961 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 2 0 4 13 2 0 5 13 1 0 7 12 2 0 9 6 2 0 10 7 1 0 10 14 2 0 11 15 1 0 11 8 2 0 12 8 1 0 12 6 1 0 13 16 1 0 14 9 1 0 15 18 1 0 16 15 2 0 17 14 1 0 M END
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O[CH][C@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -0.9459 -0.0193 0.4766 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0049 -1.1125 -0.1038 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8068 1.3058 -0.2813 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3646 -0.6091 -0.5673 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5673 1.9486 -0.0402 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4497 -0.2051 0.3236 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7027 0.2844 1.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -1.6430 -1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 2.2363 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 2.3067 1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 -0.1931 1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 0.8551 -0.6085 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 1 2 1 1 0 3 5 1 0 3 9 1 1 3 1 1 0 4 2 1 0 4 6 1 0 5 10 1 0 6 11 1 1 2 8 1 6 4 12 1 6 12 6 1 0 M RAD 1 5 2 M END
75,250,372
2.898597
-3.849905
2.625594
-11.434224
-4.680358
6.753866
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3,898,977
C[C@@H]1NCCC/N=C(/O)[C@@H](C)/N=C/1O
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 3.8727 0.8877 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7962 -2.6032 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 -2.2026 3.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 -1.0467 2.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 -2.6184 3.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -0.4550 0.4125 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0203 -1.2999 1.6615 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6775 -1.0851 3.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -0.3152 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 -1.3735 1.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 -1.6036 3.8751 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8021 -1.3019 0.8601 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4202 -0.0717 3.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2028 0.8696 1.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 7 2 1 1 4 3 1 0 5 3 1 0 5 11 1 0 6 9 1 0 6 10 1 0 7 8 1 0 8 13 1 0 8 11 2 0 9 14 1 0 10 4 1 0 12 9 2 0 12 7 1 0 M END
75,250,704
0.951693
0.689657
-1.872967
-5.703506
-0.005442
5.698064
-18,172.887985
3,898,978
C=C/C=C1C(=C(\C)Cl)/CC[C@]2(C)CNC[C@@H]/12
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.2340 0.2154 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 -1.5247 -3.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4742 1.9092 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 -0.0911 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 0.1178 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 1.0183 -2.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4822 0.6289 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 -0.7554 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8300 -0.1499 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.5149 -3.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 0.1141 -2.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6302 -0.0950 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 -0.5031 -0.3565 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9086 0.5242 -0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2526 -0.2164 -5.4058 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9061 -0.6707 1.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 4 1 2 0 5 4 1 0 6 11 1 0 6 7 1 0 7 14 1 0 8 16 1 0 9 16 1 0 10 11 2 0 11 12 1 0 12 5 2 0 12 13 1 0 13 14 1 0 13 8 1 1 14 3 1 1 14 9 1 0 15 10 1 0 M END
75,250,734
0.003425
-1.091769
1.167067
-5.796025
-0.976889
4.819136
-28,855.477427
3,898,979
N[C@@H](CSCCCF)C(=O)O
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 0.8313 -2.0737 2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 -1.6662 3.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 -2.1000 2.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 -3.1016 2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 -4.2093 3.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2520 -3.9330 3.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 -0.3900 3.9810 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -4.4441 4.8296 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6108 -3.4476 1.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0954 -4.3158 4.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 -3.5163 3.0200 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 3 1 1 0 3 11 1 0 4 11 1 0 4 5 1 0 5 8 1 1 6 5 1 0 6 10 1 0 9 6 2 0 M END
75,250,791
-4.315912
-1.002341
1.541065
-6.362022
0.084355
6.446377
-25,553.988566
3,898,981
C=CC[C@H]1O[C@H](C)CC[C@H]1O
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 1.8534 -1.2015 -3.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9799 3.0351 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 -0.4186 -2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 -0.8580 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 1.2382 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 -0.2112 1.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 1.6655 0.1729 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0589 -1.1361 0.6966 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5013 -0.6233 -0.6532 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7123 -2.4979 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 0.7441 -0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 7 2 1 6 3 4 1 0 9 4 1 1 5 6 1 0 7 5 1 0 8 10 1 1 8 6 1 0 9 8 1 0 11 9 1 0 11 7 1 0 M END
75,250,807
-1.259646
1.139066
1.54096
-6.446377
0.642189
7.088566
-13,687.405912
3,898,983
C/C=C(\C)[C@H](O)C1CCCCC1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 2.3763 -2.1975 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 -1.4224 1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -1.0542 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4008 1.3130 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6890 -0.0469 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6294 2.3056 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 0.0988 -1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1672 2.4461 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -0.7054 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 1.0944 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 0.5455 0.5160 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5000 1.5644 1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 9 2 0 4 6 1 0 5 4 1 0 7 5 1 0 7 10 1 0 8 6 1 0 9 2 1 0 10 8 1 0 10 11 1 0 11 9 1 0 11 12 1 1 M END
75,250,833
-0.889147
-0.870212
-0.981925
-6.411002
0.604093
7.015095
-13,780.470593
3,898,985
CCC[C@@H](CC(C)=O)B1OC(C)(C)C(C)(C)O1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 1.0535 2.5318 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0348 -2.0493 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3120 3.4353 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7275 5.2144 -2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5327 3.4407 -4.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8047 2.3827 -4.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 2.4834 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 1.1135 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1256 -0.4325 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5720 -0.6251 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 1.0256 -1.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9250 3.7118 -2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 2.8226 -3.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 1.9779 -1.9025 B 0 0 0 0 0 0 0 0 0 0 0 0 7.3334 0.3198 -0.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 3.2428 -1.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9835 1.6429 -3.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 4 12 1 0 5 13 1 0 6 13 1 0 8 7 1 0 11 8 1 6 9 11 1 0 9 10 1 0 10 15 2 0 10 2 1 0 12 3 1 0 12 16 1 0 13 17 1 0 13 12 1 0 14 16 1 0 14 11 1 0 17 14 1 0 M END
75,250,869
-0.281117
-1.196768
-1.046059
-6.672232
-0.321094
6.351137
-20,710.475181
3,898,986
COC(=O)/C=C/c1cccc([N][N])c1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.6787 -2.1823 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 2.1902 -5.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 1.5330 -4.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 3.5762 -5.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 1.5612 -2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 0.2408 -2.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 3.6217 -3.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 2.2245 -3.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 4.2554 -4.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -0.2477 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 6.7437 -4.8771 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.0850 5.6292 -4.8361 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5717 0.4787 -0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -1.5853 -1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 3 8 1 0 4 2 1 0 4 9 2 0 5 6 2 0 6 10 1 0 7 8 2 0 8 5 1 0 9 7 1 0 10 14 1 0 10 13 2 0 11 12 1 0 12 9 1 0 14 1 1 0 M RAD 2 11 3 12 2 M END
75,250,875
-4.170568
6.01619
-6.944249
-10.337605
-7.874975
2.46263
-17,582.026931
3,898,989
C[C@@H]1CN2C=C(C(=O)C(F)(F)F)CC[C@H]2N1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.5295 -0.0758 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9461 -0.6751 -3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -1.4864 -2.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 0.9293 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 1.3020 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 -0.2773 0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0498 0.7970 -3.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -0.8280 -1.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9563 1.6004 -4.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 3.1238 -3.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4846 3.3535 -2.4466 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9296 3.7175 -4.5444 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 3.7433 -3.8539 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 -1.3611 -0.5355 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 0.5803 -1.4929 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6469 1.1595 -4.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 2 7 1 0 2 3 1 0 8 3 1 1 4 6 1 0 5 15 1 0 7 5 2 0 8 15 1 0 8 14 1 0 9 10 1 0 9 7 1 0 10 11 1 0 12 10 1 0 13 10 1 0 14 6 1 0 15 4 1 0 16 9 2 0 M END
75,251,022
-5.436008
-2.43458
4.424575
-5.708949
-1.145599
4.563349
-23,759.028258
3,898,993
[CH]1[N]C[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
RDKit 3D 10 12 0 0 1 0 0 0 0 0999 V2000 2.1912 -0.0823 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -0.5140 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 -1.4307 2.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -3.6365 -0.0271 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9263 -3.9920 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 -1.0982 1.2895 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5085 -1.7761 1.4278 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4314 -2.3465 0.3230 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7656 -2.9783 0.7559 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5194 -4.5242 -0.4947 N 0 0 0 0 0 2 0 0 0 0 0 0 1 2 2 0 6 1 1 6 7 2 1 6 8 4 1 1 9 5 1 6 6 3 1 0 7 3 1 0 8 9 1 0 8 6 1 0 9 7 1 0 10 5 1 0 10 4 1 0 M RAD 2 4 2 10 2 M END
75,251,148
0.371682
2.079846
0.88624
-6.206917
0.108846
6.315762
-10,999.407996
3,898,994
O=C1C=CC2=CCCC[C@@]23CCCN13
RDKit 3D 14 16 0 0 1 0 0 0 0 0999 V2000 2.6780 0.2405 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 -0.6676 1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 -0.4006 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 0.9261 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 1.2583 -2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 0.7790 -3.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 -1.2792 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 0.5774 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 -1.3465 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 0.7078 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -0.2707 -2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 -0.1851 -0.3145 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0867 -0.8212 -1.2586 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 -0.6245 -3.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 4 1 1 0 5 10 1 0 6 11 1 0 6 5 2 0 7 2 1 0 8 3 1 0 9 3 1 0 10 4 2 0 10 12 1 0 11 13 1 0 12 13 1 0 12 7 1 1 12 8 1 0 13 9 1 0 14 11 2 0 M END
75,251,156
3.068755
1.161026
3.503313
-6.030043
-1.317031
4.713012
-16,225.485418
3,898,995
N#CC(=C\c1ccc2c(c1)OCO2)/C(O)=N\N
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 1.7987 1.1294 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 1.5993 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -0.4597 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 -0.9258 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 -2.7443 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 -0.1475 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -0.1116 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -1.5812 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 0.7834 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3413 -0.4467 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 -1.7123 1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -3.7319 1.9112 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9275 0.4958 1.8931 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3328 -0.8140 1.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 -2.9660 1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 1.0014 -0.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -1.0409 0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 2 1 1 0 2 9 2 0 3 8 2 0 5 12 3 0 6 17 1 0 7 3 1 0 7 4 1 0 8 11 1 0 8 5 1 0 9 10 1 0 10 17 1 0 10 4 2 0 11 14 2 0 14 13 1 0 15 11 1 0 16 9 1 0 16 6 1 0 M END
75,251,167
-4.340409
4.15068
-1.021934
-5.646362
-2.321131
3.325231
-22,161.146923
3,898,998
CCN(CC)c1ccc(/C=N/C)c(O)c1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 2.1248 -0.7330 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 2.9592 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8518 1.5895 -1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -0.0642 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 2.3815 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2724 3.0141 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 2.8169 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 0.4235 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5930 2.1965 -1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1773 1.9520 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 1.4987 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 0.6330 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4527 1.2516 -1.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 1.2815 -0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4306 -0.4424 -1.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 13 1 0 5 2 1 0 6 7 2 0 8 11 2 0 9 10 1 0 10 6 1 0 11 7 1 0 11 14 1 0 12 10 2 0 12 8 1 0 13 9 2 0 14 5 1 0 14 4 1 0 15 12 1 0 M END
75,251,200
-2.017506
1.921093
0.359568
-5.001453
-0.658516
4.342937
-17,764.736414
3,899,000
CO[C@H](C)/C(C)=C/c1nc(C=O)co1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.8256 0.4179 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 1.3518 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 -1.0669 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -0.1033 1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 0.3629 4.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 -0.2714 4.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 0.0966 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 0.0113 -1.0129 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0929 0.1132 3.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 -0.0501 2.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 0.2531 2.4773 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 0.2472 5.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 -0.3981 -0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -0.3798 3.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 8 2 1 1 3 13 1 0 4 10 1 0 5 12 2 0 7 4 2 0 8 13 1 0 8 7 1 0 9 5 1 0 9 6 2 0 10 11 2 0 10 14 1 0 11 9 1 0 14 6 1 0 M END
75,251,204
2.953292
-0.488947
-3.902479
-6.193311
-1.469415
4.723896
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