Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files
xet
Community
1
index
int64
SMILES
string
sdf
string
cid
int64
dipole x
float64
dipole y
float64
dipole z
float64
homo
float64
lumo
float64
Y
float64
scf energy
float64
3,899,413
CCOC(=O)[C@@H](C)/N=C(/O)[C@@H]1C=CC(=O)N=N1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 4.3051 0.9599 -4.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 -0.1820 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 1.2329 -2.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -3.5952 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -4.7973 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 -0.9414 -0.2211 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5792 -3.0951 1.4012 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3365 -5.5902 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 -1.5576 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 -0.5456 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0434 -0.6516 0.9096 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 -3.7339 2.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -4.8458 2.6568 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -6.7837 1.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 -1.1781 2.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -1.3139 -2.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 0.7332 -1.8331 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 17 1 0 4 5 2 0 4 7 1 0 5 8 1 0 6 2 1 1 6 11 1 0 7 9 1 1 7 12 1 0 8 14 2 0 8 13 1 0 9 15 1 0 10 6 1 0 11 9 2 0 12 13 2 0 16 10 2 0 17 10 1 0 M END
75,268,212
2.032052
2.09458
-3.476255
-6.713049
-3.13203
3.581018
-23,237.260694
3,899,416
CO/N=C(/O)[C@H]1C=Nc2ccccc2C1=O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.6175 1.0628 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9894 -4.6300 3.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 -3.8946 4.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 -3.9887 2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3817 -2.5285 4.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 0.1430 2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 -2.6125 2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 -0.4489 0.7291 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4722 -1.8667 3.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9147 -1.9369 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -0.2256 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 -0.4828 3.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 0.2970 -0.3729 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 -2.5052 -0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 -0.6095 -1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 0.7535 0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 4 2 1 0 5 3 1 0 6 12 2 0 7 4 2 0 7 9 1 0 8 10 1 0 8 6 1 0 9 5 2 0 10 7 1 0 11 13 2 0 8 11 1 6 12 9 1 0 13 16 1 0 14 10 2 0 15 11 1 0 16 1 1 0 M END
75,268,233
0.677668
-1.220334
3.214205
-6.136167
-2.427256
3.708912
-20,688.36543
3,899,419
CC(C)[C@@H]1C[C@@H](NC(=O)c2ccncc2)NN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.7836 -1.0800 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 1.0712 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -4.4644 -5.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5869 -2.9348 -3.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0881 -4.6866 -5.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8749 -3.2365 -3.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -0.4722 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -0.4627 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 -3.5564 -3.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -0.9513 -0.3332 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3774 -1.7854 -2.6257 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0589 -3.3273 -3.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 -4.0882 -4.7949 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -2.1712 -2.9109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 -2.4332 -0.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 -2.6843 -1.7085 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 -4.1498 -3.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 3 9 2 0 5 3 1 0 5 13 2 0 6 4 2 0 7 10 1 0 8 2 1 0 8 1 1 0 9 12 1 0 9 4 1 0 10 8 1 6 11 7 1 0 11 16 1 0 12 14 1 0 13 6 1 0 11 14 1 1 15 10 1 0 16 15 1 0 17 12 2 0 M END
75,268,241
1.345954
3.243309
0.206767
-5.937524
-1.678942
4.258582
-20,743.756815
3,899,422
N#C/C(=C\c1ccc(O)c(Cl)c1)C(=O)O
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.6274 0.3384 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 1.5475 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 -2.1923 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -0.8147 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 -1.7434 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -0.8765 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 -2.6019 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8863 0.3946 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 1.6000 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 -4.0862 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 0.4343 1.2621 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -1.1205 -2.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 2.7572 0.3408 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -4.9020 -0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2401 -4.4715 -1.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 9 1 0 3 6 1 0 4 8 1 0 5 7 1 0 6 4 2 0 7 3 2 0 8 11 1 0 9 13 1 0 9 8 2 0 10 7 1 0 10 14 2 0 12 5 3 0 15 10 1 0 M END
75,268,253
0.811225
5.172987
0.02771
-6.729376
-2.786446
3.94293
-30,620.083834
3,899,427
CC(C)[C@@H]1CCCN1C(=O)[C@H]1C=CC=NC1=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.6632 -1.8155 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 0.1133 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 -3.6168 2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -2.4784 -3.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9516 -3.0587 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 -0.9998 -2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3344 -4.5524 2.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -3.0920 -2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -1.2351 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 -3.4555 0.2421 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9704 -1.0612 -1.1230 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9282 -4.6227 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 -2.2186 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 -5.0162 2.2241 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 -2.2110 -0.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 -5.1951 0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -1.3307 0.9615 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 4 6 1 0 4 8 1 0 5 3 2 0 6 11 1 0 8 15 1 0 9 2 1 0 9 1 1 0 10 12 1 0 10 5 1 0 11 15 1 0 11 9 1 1 12 14 1 0 10 13 1 1 13 17 2 0 14 7 2 0 15 13 1 0 16 12 2 0 M END
75,268,278
2.593945
1.470819
-2.762176
-6.479031
-2.353785
4.125246
-20,848.233893
3,899,428
CC(C)[C@@H]1CCCN1C(=O)[C@@H]1C=CC(=O)N=C1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.2272 0.7541 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 1.7136 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 2.9386 2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 2.2742 1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1374 -0.5595 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0928 -1.4472 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 1.7710 2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 -2.3015 2.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 0.7146 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 -0.8812 2.4626 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8214 0.8736 1.3198 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1697 -2.7657 1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -0.6693 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1242 -3.1434 2.7202 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 0.6141 1.8141 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0960 -3.5282 1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -1.6308 1.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 9 1 0 3 7 1 0 4 3 1 0 5 10 1 0 6 5 2 0 6 12 1 0 11 9 1 6 10 8 1 0 11 15 1 0 11 4 1 0 12 14 1 0 10 13 1 6 14 8 2 0 15 13 1 0 15 7 1 0 16 12 2 0 17 13 2 0 M END
75,268,279
-3.19976
8.083117
0.795622
-6.636857
-1.842211
4.794646
-20,848.158428
3,899,431
Cc1ccc(/C=C/C(=O)c2cnn(C)c2)c(C)c1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 5.3017 5.9851 2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 1.2843 3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7824 -2.8536 -5.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 4.5079 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 3.3014 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 0.9577 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 0.7020 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 3.6122 2.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6303 0.0117 -3.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9718 -2.0868 -3.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 4.6858 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6027 2.3894 2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 2.2238 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -0.8683 -2.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0906 -0.6575 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0856 -0.6021 -4.9113 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2884 -1.8879 -4.5161 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1044 -1.5916 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 3 17 1 0 4 11 2 0 5 4 1 0 5 13 2 0 6 13 1 0 7 6 2 0 9 14 1 0 10 14 2 0 11 1 1 0 11 8 1 0 12 8 2 0 12 2 1 0 13 12 1 0 14 15 1 0 15 7 1 0 15 18 2 0 16 17 1 0 16 9 2 0 17 10 1 0 M END
75,268,301
0.030922
0.586976
-0.46515
-5.953851
-1.809557
4.144294
-20,842.33778
3,899,435
O=C1C=C[C@@H](C(=O)[N]C2=C[CH]NN2)C=N1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.8788 0.9347 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 1.9448 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 -2.6186 4.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 -2.6233 5.4721 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4886 0.2569 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 -0.0800 0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6720 -1.5892 3.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 2.1219 -1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 -0.3573 1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 1.2256 -0.7282 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 -1.7059 5.5129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 -1.2963 2.1917 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5601 -0.9900 4.3273 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 3.0127 -2.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 0.2395 2.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 2 0 3 4 1 0 4 11 1 0 5 6 1 0 6 9 1 1 7 3 2 0 7 13 1 0 8 2 1 0 8 10 1 0 9 15 2 0 9 12 1 0 10 5 2 0 12 7 1 0 13 11 1 0 14 8 2 0 M RAD 2 4 2 12 2 M END
75,268,344
3.28576
-5.908425
9.02446
-6.253176
-1.561934
4.691243
-19,514.899367
3,899,436
O/C(COc1ccc(F)cc1)=N/[C@@H]1CCNN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -1.6872 -0.1565 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 1.3286 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 -1.1544 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 0.3377 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 -5.2451 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -6.7464 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5941 -2.8994 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 1.0664 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -0.9014 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -5.3020 1.7175 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4951 -4.1300 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 2.0254 -2.2684 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 -7.5095 1.3527 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -5.1522 0.5491 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -6.6738 2.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 -4.0842 -0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2999 -1.8295 0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 4 1 0 3 9 1 0 4 9 2 0 5 10 1 0 6 5 1 0 6 13 1 0 8 1 1 0 8 2 2 0 9 17 1 0 10 15 1 0 11 14 2 0 11 7 1 0 12 8 1 0 13 15 1 0 10 14 1 6 16 11 1 0 17 7 1 0 M END
75,268,351
-0.799319
3.550732
0.558436
-5.66541
-0.756477
4.908934
-22,913.565132
3,899,440
Cc1cc(C/N=C(/O)[C@@H]2C=CC(=O)N=C2)no1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 6.2709 -0.6717 -4.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1305 4.6284 1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9076 5.6836 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5842 0.2565 -2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 3.7821 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 1.1837 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4469 -0.1613 -3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8506 3.5793 0.7509 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4311 0.6094 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5448 5.8451 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 3.5504 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4323 4.7813 -0.7795 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 2.5510 0.1933 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7008 0.4240 -1.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1627 6.8517 -0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 4.7777 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7168 -0.0679 -2.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 3 2 2 0 4 9 1 0 5 8 1 0 7 17 1 0 7 4 2 0 8 2 1 0 9 6 1 0 10 3 1 0 8 11 1 6 12 5 2 0 12 10 1 0 13 6 1 0 13 11 2 0 14 9 2 0 15 10 2 0 16 11 1 0 17 14 1 0 M END
75,268,388
-3.02727
-3.486375
1.751836
-6.952509
-2.266708
4.685801
-22,194.028253
3,899,441
N#C/C(=C\c1ccc(O)c(Cl)c1)[C]([NH])O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 -0.4943 -0.0262 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 1.1903 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -2.3920 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 -0.8459 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 -2.3207 2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 -1.0794 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -2.9623 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 0.3703 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 1.4125 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 -4.3685 0.7002 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6842 0.6176 -2.1644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 -1.8771 3.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 -4.9746 -0.4157 N 0 0 0 0 0 2 0 0 0 0 0 0 1.8130 2.5836 -0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -5.0447 1.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 7 2 0 4 6 2 0 5 12 3 0 6 3 1 0 6 1 1 0 7 5 1 0 8 4 1 0 8 9 2 0 9 2 1 0 10 13 1 0 10 7 1 0 10 15 1 0 11 8 1 0 14 9 1 0 M RAD 2 10 2 13 2 M END
75,268,393
2.330598
4.973368
0.20095
-6.598761
-2.693927
3.904834
-30,078.589103
3,899,443
O/C(CCNc1ncccn1)=N/[C@@H]1CCNN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 3.3214 5.6390 2.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 0.5824 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 1.4892 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 4.6712 2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 5.3733 2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 1.1710 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5226 -0.5347 2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8385 0.5317 1.5074 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6675 0.3221 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 3.3967 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 3.5511 2.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 4.2685 1.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 2.2586 0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2265 -0.6131 3.5764 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 -0.0989 0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2256 -0.3280 2.5804 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4692 -0.4005 -1.6823 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 6 1 0 4 1 2 0 5 1 1 0 6 13 1 0 7 14 1 0 8 2 1 0 8 16 1 0 9 3 1 0 9 15 2 0 10 12 1 0 10 11 2 0 11 4 1 0 12 5 2 0 13 10 1 0 8 15 1 6 16 14 1 0 17 9 1 0 M END
75,268,415
-1.403239
3.42765
-1.078778
-6.030043
-0.936072
5.093971
-21,616.030465
3,899,444
Cc1cccc(CC/C(O)=N\[C@@H]2CCNN2)c1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 9.2671 -1.0228 -3.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 -1.1886 -4.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9389 -1.0019 -4.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 -1.5623 -2.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 -2.1700 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -3.6350 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -5.8937 2.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4571 -7.4005 2.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1787 -1.5635 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7691 -1.1894 -3.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7969 -1.7537 -1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6047 -5.5287 1.6844 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7605 -4.6890 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -7.5866 2.7687 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1755 -5.4994 0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -6.6354 1.7633 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 -4.7849 -1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 2 4 2 0 3 2 1 0 3 10 2 0 4 11 1 0 5 6 1 0 7 8 1 0 9 11 2 0 10 9 1 0 11 5 1 0 12 16 1 0 12 7 1 0 13 6 1 0 13 15 2 0 14 8 1 0 12 15 1 6 16 14 1 0 17 13 1 0 M END
75,268,418
0.074772
4.248885
-0.882648
-5.910313
-0.375517
5.534796
-20,306.584018
3,899,446
C#CCOc1ccc(/C=C(C#N)/C(O)=N\C)cc1
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 1.2890 -2.5930 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4973 -0.3457 5.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 -2.5838 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7524 0.0845 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8539 -1.9235 2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 -0.1625 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 -2.1843 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -2.6121 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8954 -0.4305 1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6855 -2.1984 3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5072 -0.7837 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8715 -1.0036 2.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7940 -1.3045 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2418 -0.3727 2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5702 -3.1811 4.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9615 -0.1251 3.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7274 0.0127 1.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -1.4613 0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 3 8 1 0 4 11 2 0 6 4 1 0 6 13 2 0 7 5 2 0 9 12 2 0 10 15 3 0 11 9 1 0 11 5 1 0 12 14 1 0 12 10 1 0 13 7 1 0 14 16 2 0 16 2 1 0 17 14 1 0 18 13 1 0 18 8 1 0 M END
75,268,452
-5.621046
-0.013083
-2.562045
-6.288551
-2.332016
3.956535
-21,783.31766
3,899,447
O=C1C=C[C@@H](/C(O)=N\C[C@H]2CC=CCC2)C=N1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.0788 -0.9779 3.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 -1.9210 2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 0.4308 3.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 -1.6871 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 0.5648 2.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 3.6623 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 4.4978 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 0.4018 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 2.4195 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 -0.1914 0.8184 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3524 2.5351 0.2619 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4691 4.3259 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 2.6809 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 3.2026 -1.3831 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9718 1.7891 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3175 5.1096 -0.9438 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 3.9354 -0.5568 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 3 1 0 7 6 2 0 10 8 1 1 9 11 1 0 10 4 1 0 10 5 1 0 11 6 1 0 12 7 1 0 11 13 1 6 14 9 2 0 14 12 1 0 15 13 2 0 15 8 1 0 16 12 2 0 17 13 1 0 M END
75,268,454
-1.368566
-2.358307
3.619058
-6.639578
-2.359227
4.280351
-20,813.888114
3,899,448
CC(C)(/N=C(/O)[C@@H]1CCNN1)c1ccccc1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.7532 -0.6483 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -1.1990 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 -4.3907 -2.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 -4.5701 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6717 -3.1052 -2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 -3.4753 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -2.0155 -2.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8883 -0.2167 1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3888 -0.3012 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -2.1793 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 -0.6172 0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1649 0.3965 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -0.9611 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3693 -1.2335 0.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 0.2746 -0.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2946 -0.7906 -0.5428 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 1.6560 -0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 3 4 2 0 4 6 1 0 5 3 1 0 5 7 2 0 7 10 1 0 9 8 1 0 10 6 2 0 10 13 1 0 11 8 1 0 11 12 1 6 13 2 1 0 14 9 1 0 15 13 1 0 15 12 2 0 16 14 1 0 16 11 1 0 17 12 1 0 M END
75,268,499
3.088868
0.00132
1.932409
-6.062697
0.133336
6.196032
-20,305.817333
3,899,449
COC(=O)/C(C#N)=C/c1cc(C)cc(C)c1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7898 0.8192 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 3.1870 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0933 -5.7053 1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 1.9372 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 -0.4653 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 0.6662 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -1.8323 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 -2.0628 2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 0.7656 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 1.9092 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 -0.5206 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -2.5321 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -3.8509 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 -1.6840 3.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3783 -4.3255 -0.2284 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4288 -4.4324 2.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 3 16 1 0 4 10 2 0 4 9 1 0 5 11 1 0 6 11 2 0 7 11 1 0 7 12 2 0 8 14 3 0 9 1 1 0 9 5 2 0 10 6 1 0 12 8 1 0 13 12 1 0 13 16 1 0 15 13 2 0 M END
75,268,520
-0.127057
0.141423
-2.165219
-6.615088
-2.021806
4.593282
-19,276.457715
3,899,450
COC(=O)/C(C#N)=C\c1ccc(O)c(Cl)c1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.7667 1.5070 2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 2.3003 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 2.5773 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 1.7807 -1.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 2.1548 -3.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 1.3114 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 2.0802 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 1.6086 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6128 2.4318 -3.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5435 2.6485 -2.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 1.6890 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1344 2.5150 -5.4534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 1.0729 -1.7042 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 2.9155 -3.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 1.9274 1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 1.4574 1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 8 2 0 5 7 2 0 6 8 1 0 7 4 1 0 7 2 1 0 8 11 1 0 9 5 1 0 9 10 2 0 10 3 1 0 11 15 2 0 11 16 1 0 12 9 1 0 13 6 3 0 14 10 1 0 16 1 1 0 M END
75,268,521
4.43153
1.003603
3.078019
-6.473589
-2.538822
3.934766
-31,689.651868
3,899,452
Cc1cc(C)cc(/C=C/C(=O)c2ccc(C)o2)c1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0128 -0.4451 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -4.8370 3.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7176 -7.3572 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 -5.5037 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -2.5880 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 -3.4797 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9951 -4.3112 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 -2.6403 2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 -1.5957 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -3.6901 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.5797 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 -3.7022 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6968 -6.1029 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -2.6419 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6830 -3.2495 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7496 -4.2502 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8623 -2.2686 -1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5636 -5.3515 0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 4 13 2 0 5 6 2 0 5 14 1 0 7 4 1 0 7 16 2 0 8 12 2 0 9 14 1 0 9 11 2 0 10 12 1 0 11 8 1 0 12 2 1 0 13 18 1 0 13 3 1 0 14 10 2 0 15 16 1 0 15 6 1 0 16 18 1 0 17 15 2 0 M END
75,268,567
-0.793894
-2.813799
2.211529
-6.016437
-1.904797
4.11164
-20,946.707401
3,899,454
COC(=O)/C(C#N)=C\c1csc(C2CC2)n1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 0.4478 4.5149 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0956 0.3009 -5.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8596 -0.8782 -4.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 1.7502 -3.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 1.9168 -3.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3915 2.5675 -1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0530 0.4972 -3.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 2.3032 -2.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 1.8429 -2.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8918 1.1830 -3.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 3.2572 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 1.5822 -4.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6644 1.0675 -3.5809 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 3.6940 -0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 3.5950 -1.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0866 2.2837 -1.8046 S 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 7 1 0 3 7 1 0 4 9 1 0 4 8 2 0 5 8 1 0 6 16 1 0 7 10 1 0 8 11 1 0 9 6 2 0 10 16 1 0 11 15 1 0 11 14 2 0 12 5 3 0 13 10 2 0 13 9 1 0 15 1 1 0 M END
75,268,646
4.437943
0.818501
1.884136
-6.451819
-2.484399
3.96742
-29,477.420446
3,899,456
CC(C)C1=NC(=O)[C@@H](CC(=O)O)C=N1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.4241 0.3200 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -0.2968 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 3.4999 3.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 2.8980 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -0.1937 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 2.4910 2.4517 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8831 3.8260 2.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 0.6975 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 1.0648 2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 2.0613 0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 0.1915 1.5876 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0249 4.8749 1.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 2.8689 2.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 0.6947 2.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 5 1 0 4 6 1 0 5 8 1 0 6 3 1 6 7 3 1 0 8 11 2 0 9 6 1 0 9 14 2 0 10 8 1 0 10 4 2 0 11 9 1 0 12 7 2 0 13 7 1 0 M END
75,269,395
-5.180102
-0.977863
0.757844
-7.26544
-2.985089
4.280351
-18,649.400781
3,899,457
CSc1ccc([C@@H]2C=CC(=O)N=N2)cc1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 3.1792 -1.5475 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 3.5501 2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 2.2628 2.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 2.4279 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 1.1304 2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 4.9710 2.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 4.9692 3.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 3.4858 2.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 1.2009 1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 4.7157 3.2324 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3496 4.7190 4.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 4.5965 4.7283 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0224 4.5920 5.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 4.6209 5.4786 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 -0.1666 1.0406 S 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 3 8 1 0 4 2 1 0 5 3 2 0 6 10 1 0 6 7 2 0 7 11 1 0 10 8 1 6 9 4 2 0 9 5 1 0 10 12 1 0 11 13 1 0 11 14 2 0 12 13 2 0 15 1 1 0 15 9 1 0 M END
75,269,397
-0.799959
-0.992666
-5.253263
-5.888544
-2.522495
3.366048
-27,429.768715
3,899,458
COc1ccc([C@@H]2C=CC(=O)N=N2)c(F)c1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.8465 0.7187 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 2.8041 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 3.7721 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4761 5.2346 3.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 6.5600 3.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 1.1357 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0193 1.4762 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8599 3.4617 1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 2.1271 1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8695 4.5245 1.9392 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4645 7.3220 1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5266 1.7819 1.5895 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1273 5.3842 0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9431 6.6167 0.7502 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 8.5117 1.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 0.4484 0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 2 3 2 0 3 8 1 0 4 5 2 0 6 9 1 0 7 2 1 0 7 6 2 0 10 8 1 6 9 8 2 0 9 12 1 0 10 4 1 0 11 5 1 0 13 14 2 0 13 10 1 0 14 11 1 0 15 11 2 0 16 7 1 0 M END
75,269,398
-3.525209
-4.193255
2.626636
-5.989226
-2.489842
3.499384
-21,341.38102
3,899,461
O=C(O)[C@H]1C=NC(C2CC2)=NC1=O
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 -0.9249 0.5983 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 0.0633 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 -2.6655 -2.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 -0.8344 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 -1.6403 -3.6766 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1739 -1.1237 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 -0.4786 -3.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 -2.3135 -5.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -2.4334 -1.4663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -0.2196 -2.2051 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 0.2340 -4.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 -3.4276 -5.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 -1.5695 -6.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 9 2 0 4 2 1 0 4 1 1 0 5 7 1 0 5 3 1 0 6 4 1 0 7 10 1 0 5 8 1 6 9 6 1 0 10 6 2 0 11 7 2 0 12 8 2 0 13 8 1 0 M END
75,269,402
-0.250575
1.380214
4.895906
-7.425987
-3.044954
4.381033
-17,545.97768
3,899,463
O=C1C=C[C@@H](OC2CCNCC2)N=N1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.7144 3.2208 -2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 3.5969 -2.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 2.3240 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 4.7419 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 2.5361 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8677 4.8613 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 3.2972 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 2.6079 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 3.4263 -1.4434 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8155 3.9286 -1.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 1.9992 -0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 2.3614 -0.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 2.5079 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 3.1259 -2.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 1 2 0 2 9 1 0 3 7 1 0 3 5 1 0 4 7 1 0 4 6 1 0 8 13 2 0 8 11 1 0 9 12 1 0 10 5 1 0 10 6 1 0 12 11 2 0 9 14 1 6 14 7 1 0 M END
75,269,938
-3.147958
2.734287
-1.563809
-6.14161
-2.72386
3.41775
-18,106.11394
3,899,464
O=C1C=C[C@@H](OCC2CCNCC2)N=N1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -3.4684 -1.3666 2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 -1.0882 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.7686 -3.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 3.2238 -2.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7496 1.1017 -4.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 3.4623 -4.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 1.7147 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6241 1.9758 -2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0129 -0.3006 3.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2539 0.2748 0.8841 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2552 2.2729 -4.9073 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 1.0992 3.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 1.3584 1.9238 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -0.4646 4.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 0.6091 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 1 2 0 3 8 1 0 4 8 1 0 5 3 1 0 6 4 1 0 7 15 1 0 8 7 1 0 9 14 2 0 10 2 1 0 10 13 1 0 11 5 1 0 11 6 1 0 12 9 1 0 13 12 2 0 10 15 1 6 M END
75,269,940
-1.037255
-1.453476
-4.262075
-6.062697
-2.764677
3.29802
-19,175.832002
3,899,466
O=C1C=CC(=C2NNC[C@H]2c2ccncc2)C=C1
RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 0.7703 1.1622 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 -1.2442 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 1.4442 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 -0.9774 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 -1.8131 3.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -3.7978 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -2.4776 4.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -4.3703 3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -1.5068 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 -2.4844 2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 -0.1942 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 0.3917 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -1.8493 0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4919 -0.4759 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -3.7351 4.4145 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 -0.1316 1.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 0.4677 0.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 0.6472 -1.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 2 11 1 0 3 1 2 0 4 2 2 0 5 7 2 0 6 8 1 0 7 15 1 0 8 15 2 0 9 16 1 0 10 6 2 0 10 5 1 0 11 14 2 0 12 3 1 0 12 4 1 0 13 9 1 0 13 10 1 1 14 17 1 0 14 13 1 0 17 16 1 0 18 12 2 0 M END
75,269,943
8.675775
-0.346704
0.278459
-5.382412
-1.95922
3.423192
-21,244.469779
3,899,467
C/C=C/C(O)=N\Cc1cc(C)on1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 6.2584 1.0892 4.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -5.2513 1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8268 0.0229 3.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -0.8359 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4247 -3.9605 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 -1.8364 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 -4.1009 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 -2.5794 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 -1.8822 1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1927 -2.3759 0.8173 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 -1.9408 1.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9087 -2.3680 2.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -2.9068 1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 2 0 5 8 1 0 5 7 2 0 6 10 1 0 6 8 1 0 7 2 1 0 7 13 1 0 8 11 2 0 9 12 1 0 9 4 1 0 10 9 2 0 11 13 1 0 M END
75,269,949
-0.146288
0.016052
2.083411
-6.636857
-0.968725
5.668132
-16,600.404852
3,899,469
Cc1noc(C/N=C(/O)[C@@H]2C=CC(=O)N=C2)n1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 7.4152 -1.0204 4.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -5.9610 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8758 -7.1941 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 -5.2045 1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -1.9080 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1263 -0.8469 3.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 -4.8062 0.3048 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8826 -7.4707 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 -1.3003 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 -4.1949 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7242 -6.3782 2.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 -2.9844 -0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 -1.8976 2.3662 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 0.3256 2.7326 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0248 -8.5990 1.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 -5.1051 0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6611 0.0246 1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 7 1 0 3 8 1 0 4 11 2 0 5 9 1 0 6 1 1 0 7 4 1 0 8 15 2 0 8 11 1 0 9 17 1 0 9 13 2 0 7 10 1 1 12 5 1 0 12 10 2 0 13 6 1 0 14 6 2 0 16 10 1 0 17 14 1 0 M END
75,271,248
2.146664
1.219426
-2.782801
-7.091287
-2.402765
4.688522
-22,630.887279
3,899,470
Cc1noc(C/N=C(/O)[C@H]2C=CC=NC2=O)n1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 8.3627 -0.7512 3.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7616 -6.9804 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 -5.6850 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7094 -7.5361 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 -2.1877 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 -0.7463 2.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 -4.8288 0.3586 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5280 -1.4278 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3259 -5.4766 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5664 -4.4071 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4981 -6.8783 -1.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 -3.2842 0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1899 -1.8975 1.8322 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 0.3643 1.9266 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3709 -4.7831 -2.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7199 -5.3849 0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4663 -0.0901 0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 4 2 1 0 5 12 1 0 5 8 1 0 6 1 1 0 7 10 1 1 7 3 1 0 8 13 2 0 9 7 1 0 10 16 1 0 11 9 1 0 11 4 2 0 12 10 2 0 13 6 1 0 14 6 2 0 15 9 2 0 17 8 1 0 17 14 1 0 M END
75,271,249
3.062667
-3.659995
4.684135
-7.015095
-2.979647
4.035448
-22,630.889784
3,899,471
O=C1C=C[C@@H](/C(O)=N\Cc2ccsc2)N=N1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.3344 0.2705 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 1.1821 -2.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 -3.9619 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -4.8617 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -2.1064 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -3.4601 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -3.1508 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 0.7221 0.2917 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4607 2.6028 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 -0.2170 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -1.4207 1.5736 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 2.1069 0.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 2.9494 -0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 3.5205 -2.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 0.3410 2.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -4.7453 -2.0878 S 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 9 1 0 2 1 2 0 4 3 2 0 5 11 1 0 6 7 2 0 7 3 1 0 7 5 1 0 8 12 1 0 8 10 1 1 9 13 1 0 10 11 2 0 10 15 1 0 13 12 2 0 14 9 2 0 16 6 1 0 16 4 1 0 M END
75,273,149
-1.649335
-2.353456
-0.964026
-6.590597
-3.238155
3.352443
-29,912.143186
3,899,472
O=C1C=C[C@@H](/C(O)=N\CC2(O)CCCC2)N=N1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.5660 2.6955 -2.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 1.6384 -3.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 2.5128 3.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 2.9537 4.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.1350 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 0.8381 -1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 2.1892 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 2.1933 3.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0833 3.1073 5.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 1.0298 2.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 1.8702 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 1.0313 0.9077 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 1.8764 4.4483 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 2.2820 5.5274 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 3.7943 6.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -0.0988 2.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 1.4054 0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 1 0 2 6 1 0 3 4 2 0 4 9 1 0 5 11 1 0 6 11 1 0 7 12 1 0 8 3 1 0 8 13 1 0 9 15 2 0 10 16 1 0 8 10 1 6 11 7 1 0 11 17 1 0 12 10 2 0 13 14 2 0 14 9 1 0 M END
75,273,329
0.840951
1.033306
-3.067377
-6.748423
-3.17829
3.570134
-22,259.511858
3,899,473
O=C1C=C[C@@H](/C(O)=N\CC2(CO)CC2)N=N1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 2.9409 -1.3245 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 -0.9594 -1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -2.0831 3.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 -3.4179 4.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 -2.4274 1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -3.5730 2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 -0.3250 0.4404 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0128 0.4214 -1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 -0.9188 1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 -2.8928 2.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 -1.8269 2.3835 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 0.8661 0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 1.2028 -0.6975 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 -4.7358 1.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 0.9648 -2.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -0.3940 2.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 2 0 3 4 1 0 5 11 1 0 5 10 1 0 6 10 1 0 7 9 1 1 8 2 1 0 8 13 1 0 9 11 2 0 9 16 1 0 10 3 1 0 10 4 1 0 12 7 1 0 13 12 2 0 14 6 1 0 15 8 2 0 M END
75,273,441
-1.918866
-1.942323
0.366934
-6.8355
-3.257203
3.578297
-21,188.59338
3,899,474
OCC1(C/N=C(O)\C=C\c2ccsc2)CC1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 0.5830 -3.0497 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 -1.7967 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -2.8562 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 2.5679 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 2.3397 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1967 -3.6011 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -4.8532 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 0.9408 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 3.4394 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 -3.5683 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 -1.3251 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 2.2871 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -0.1277 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 3.6386 0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -2.2841 0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 -5.2010 0.2579 S 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 1 2 2 0 3 6 2 0 5 12 1 0 5 4 1 0 7 16 1 0 7 10 2 0 8 13 1 0 9 12 1 0 9 14 1 0 10 3 1 0 11 15 1 0 11 2 1 0 12 8 1 0 12 4 1 0 13 11 2 0 16 6 1 0 M END
75,273,447
2.031826
-2.516339
0.985283
-6.204196
-1.6735
4.530696
-29,105.442889
3,899,475
C[C@]12CCCCN1[C@H]1C=CC3=CC(=O)O[C@]32C1
RDKit 3D 17 20 0 0 1 0 0 0 0 0999 V2000 0.5349 0.0800 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 2.2042 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 3.1270 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -0.0002 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 0.9143 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 0.7378 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 2.8024 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -2.1890 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -0.5772 -2.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 -1.0223 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 0.8853 -2.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0942 -2.9115 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 0.3537 -0.5697 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8605 -0.8933 -1.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4257 1.3921 -1.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7658 -3.9915 0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -2.1263 -0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 10 1 0 5 4 2 0 6 2 1 0 7 3 1 0 9 11 1 0 10 8 2 0 11 5 1 0 11 15 1 1 12 8 1 0 12 16 2 0 13 1 1 1 13 6 1 0 14 9 1 0 14 17 1 6 14 10 1 0 14 13 1 0 15 7 1 0 15 13 1 0 17 12 1 0 M END
75,273,448
2.47283
5.228371
-1.33844
-5.499421
-1.779625
3.719796
-20,378.594708
3,899,479
CC1=NC(=S)[C@@H]2C=NO[C]2[N]1
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 1.2213 -0.0480 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 1.6011 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 0.2744 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 0.7797 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2404 1.8405 -0.2289 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8533 -0.4408 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2654 2.8565 -0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 1.6378 -0.0929 N 0 0 0 0 0 2 0 0 0 0 0 0 3.5021 -0.6839 0.3543 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 3.0441 -0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9211 -1.3935 1.2337 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 7 2 0 3 9 2 0 4 5 1 0 4 2 1 1 4 6 1 0 5 10 1 0 5 8 1 0 6 11 2 0 8 3 1 0 9 6 1 0 10 7 1 0 M RAD 2 5 2 8 2 M END
75,273,462
-0.337142
0.105234
-2.690735
-6.421887
-3.181011
3.240876
-23,652.763106
3,899,480
OC[C@@H]1C[C@@H](c2ccc(F)cc2)NN1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 0.3314 0.1838 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7876 0.5243 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -0.7740 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 -0.4251 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 1.3369 1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 2.8945 2.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 0.8392 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 -1.0623 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 2.5068 2.5768 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3236 1.8474 0.5566 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5688 -1.9837 -0.8853 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 3.6586 1.9282 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 2.9971 1.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 3.9626 3.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 3 1 1 0 3 8 2 0 4 2 2 0 5 9 1 0 6 14 1 0 10 7 1 1 7 2 1 0 8 4 1 0 9 6 1 6 10 13 1 0 10 5 1 0 11 8 1 0 12 9 1 0 13 12 1 0 M END
75,273,512
0.677248
0.163336
-2.400907
-6.274945
-0.337421
5.937524
-18,323.986921
3,899,485
N#CC1=CC2=NC=CC(=O)[C@H]2C=C1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 2.5586 -0.9391 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 -0.6192 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -2.5208 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 -3.5925 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -3.0642 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 -2.4305 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 -2.1603 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 -1.4578 0.0688 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6251 -2.8319 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -1.4189 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -2.6294 -0.4084 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 -3.7940 -0.6534 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.4941 1.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 10 1 0 4 3 2 0 5 9 1 0 5 7 2 0 6 7 1 0 7 1 1 0 8 2 1 1 8 10 1 0 9 8 1 0 10 13 2 0 11 6 3 0 12 9 2 0 12 4 1 0 M END
75,273,621
-2.439763
0.381911
-0.847481
-6.666789
-3.352443
3.314347
-15,492.3687
3,899,486
O=C1[N]c2ccccc2[CH][C@H]1B(O)O
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -1.0095 -1.2698 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5743 -0.2702 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 -1.1325 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 0.8627 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 2.2456 -1.1822 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4298 1.0807 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 2.4456 -0.4806 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0424 0.0283 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 1.1421 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 3.2541 0.9055 B 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 0.0755 0.2875 N 0 0 0 0 0 2 0 0 0 0 0 0 4.3095 1.0550 -0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 2.6103 2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 4.6155 0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 2 2 0 4 6 1 0 5 6 1 0 5 7 1 0 6 8 2 0 7 9 1 0 7 10 1 1 8 3 1 0 8 11 1 0 9 12 2 0 9 11 1 0 10 14 1 0 10 13 1 0 M RAD 2 5 2 11 2 M END
75,273,622
-4.76002
1.024794
-3.677858
-6.114398
-3.044954
3.069444
-17,772.257606
3,899,487
C1=C[N]C([C]2NNNN2)=C1
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 0.7171 -0.9379 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 0.3023 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -0.7696 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 1.1677 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 2.5221 0.4493 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1011 0.4693 -0.0343 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1255 3.2752 0.4763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 3.4006 0.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 4.6736 0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 4.7164 0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 2 0 3 1 2 0 3 6 1 0 4 5 1 0 5 7 1 0 5 8 1 0 6 4 1 0 7 9 1 0 10 9 1 0 10 8 1 0 M RAD 2 5 2 6 2 M END
75,273,623
2.000234
2.267702
-0.92848
-5.608266
-1.227233
4.381033
-12,744.829488
3,899,488
C=C1N=C(Cl)C=NC1=O
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8801 0.0382 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 0.1155 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 0.0426 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1764 -1.1358 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 1.3425 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 -2.6216 -0.0600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 1.2795 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 -1.1862 -0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 2.4232 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 7 2 0 3 5 1 0 4 8 2 0 4 2 1 0 5 9 2 0 6 4 1 0 7 5 1 0 8 3 1 0 M END
75,273,624
-0.378691
-1.924186
-0.008175
-7.1702
-3.627278
3.542922
-22,781.529592
3,899,490
CC(C)N1C(=O)OC(=O)[C@H]2CC[C@@H](C)N[C@@H]21
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.8529 -0.6699 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 -0.4745 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 4.3298 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 4.7163 2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 3.7548 3.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 0.1819 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 4.2076 1.1381 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6668 2.3569 3.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4653 1.8613 1.8497 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7957 1.3232 4.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 -0.4027 2.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 2.8386 0.7737 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 0.5646 1.4429 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 1.5529 5.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 -1.5786 2.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 0.0196 3.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 6 1 0 4 5 1 0 6 13 1 0 7 3 1 1 7 4 1 0 8 5 1 1 8 10 1 0 9 8 1 0 10 14 2 0 11 16 1 0 12 7 1 0 9 12 1 6 13 9 1 0 13 11 1 0 15 11 2 0 16 10 1 0 M END
75,273,631
1.539143
4.764441
-4.517172
-6.699443
-0.397286
6.302157
-20,822.436153
3,899,491
CCCN1C(=O)OC(=O)[C@H]2CC[C@@H](C)N[C@@H]21
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.7797 -0.3841 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 -0.6913 -3.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 -0.0056 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 1.8223 -4.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4343 2.2247 -3.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4152 1.3975 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5758 0.6633 -3.9418 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5839 2.5274 -1.9346 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6505 1.3681 -1.5670 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4084 2.8799 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 2.4619 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 1.0262 -2.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 1.8241 -0.4403 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5638 3.2108 -0.7238 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 2.7431 1.6608 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7411 2.8027 0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 7 1 0 4 5 1 0 8 5 1 6 6 3 1 0 7 2 1 1 7 12 1 0 8 9 1 0 8 10 1 0 9 13 1 0 10 16 1 0 11 15 2 0 9 12 1 6 13 6 1 0 13 11 1 0 14 10 2 0 16 11 1 0 M END
75,273,634
-2.507858
-3.777845
-5.080969
-6.677674
-0.416334
6.26134
-20,822.512839
3,899,492
C#CCN1C(=O)OC(=O)[C@H]2CC[C@@H](C)N[C@@H]21
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 6.2032 -1.1875 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 3.5667 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 -0.6753 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 4.9283 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 4.6822 1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8207 -0.0101 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 3.7190 -0.6674 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0610 3.3891 1.6622 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7465 2.1980 0.9849 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7816 3.0295 3.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 0.7706 2.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9769 2.5006 -0.4218 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 1.0454 1.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 3.7629 4.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 -0.2181 2.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 1.7269 3.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 3 6 1 0 4 5 1 0 8 5 1 1 6 13 1 0 7 12 1 0 7 2 1 1 7 4 1 0 8 10 1 0 9 13 1 0 9 8 1 0 10 16 1 0 10 14 2 0 11 15 2 0 11 16 1 0 9 12 1 6 13 11 1 0 M END
75,273,636
3.530314
1.540841
-5.359176
-6.748423
-0.546949
6.201475
-20,754.639955
3,899,493
CSC1=NC2=NC(=O)OC(=O)[C@@H]2C=N1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.5251 0.2094 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 4.0061 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 3.9095 -2.7699 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8360 2.5503 -3.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 4.2655 -3.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 2.2051 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 2.7956 -5.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 3.2174 -0.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 1.8209 -2.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 2.0761 -4.3273 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 4.9935 -3.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 2.6601 -6.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 3.7339 -4.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 1.4207 0.4062 S 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 2 8 2 0 3 2 1 1 4 3 1 0 4 9 1 0 5 11 2 0 5 3 1 0 6 8 1 0 6 14 1 0 7 13 1 0 7 10 1 0 9 6 2 0 10 4 2 0 12 7 2 0 13 5 1 0 M END
75,273,638
-3.355786
-0.15132
4.854334
-7.45592
-3.409587
4.046333
-28,785.50097
3,899,498
OC1=NN[C@H](c2cnc(C3CC3)nc2)CC1
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -1.7916 0.2106 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 0.5910 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -2.9167 -5.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 -1.6094 -6.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 -0.7791 -2.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 -2.9432 -2.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -0.8242 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 -2.0931 -3.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 -2.6135 -4.7508 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3364 -0.5279 -6.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -1.2652 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 -0.3607 -1.7852 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 -2.5565 -1.3517 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0192 -1.7415 -5.4236 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 -0.5617 -6.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9455 0.6262 -7.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 9 1 0 4 3 1 0 5 12 2 0 6 13 1 0 7 2 1 0 7 1 1 0 8 5 1 0 8 6 2 0 9 8 1 1 10 4 1 0 10 15 2 0 11 7 1 0 12 11 1 0 13 11 2 0 14 9 1 0 15 14 1 0 16 10 1 0 M END
75,273,654
2.338462
-2.084957
-0.585431
-5.52119
-1.050359
4.470831
-19,639.931981
3,899,499
Cc1ncc([C@@H]2C=CC(=O)N=N2)cn1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 0.8732 0.1521 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -0.2367 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8457 -1.3029 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 -0.8516 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3791 1.1230 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 0.1378 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 0.1380 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5678 0.1294 -0.3753 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2360 -2.1203 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.8604 -0.6755 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 1.1363 0.6256 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1005 -0.6915 0.7684 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8326 -1.6816 0.5903 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8870 -3.1392 -0.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 3 2 2 0 3 9 1 0 4 10 2 0 4 7 1 0 5 11 1 0 6 1 1 0 6 11 2 0 7 5 2 0 8 7 1 6 8 12 1 0 9 13 1 0 10 6 1 0 13 12 2 0 14 9 2 0 M END
75,273,655
-1.159325
3.62892
-3.084163
-6.348416
-2.819099
3.529317
-17,467.537195
3,899,500
[NH]C1=NC=C([C@@H]2C=CC(=O)N=N2)CN1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -0.2887 -0.0329 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 -0.8534 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 -1.5382 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 0.7682 2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 -0.3672 1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 -0.2625 0.3056 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6657 -1.9803 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -0.4096 4.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -0.4143 5.3613 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5589 -1.5623 3.5662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 0.7694 3.4575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -1.4371 -0.5144 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 -2.1985 -1.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -2.7697 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 10 1 0 4 11 1 0 5 4 2 0 5 3 1 0 6 1 1 0 6 5 1 1 7 2 1 0 8 9 1 0 10 8 1 0 11 8 2 0 12 6 1 0 13 7 1 0 13 12 2 0 14 7 2 0 M RAD 1 9 2 M END
75,273,656
-2.284027
-0.204827
0.756651
-6.14161
-2.889849
3.251761
-17,903.162396
3,899,501
OC1=NN[C@H](c2cncnc2)CC1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 0.4253 1.4552 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 1.1279 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -0.3641 2.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 1.5953 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 0.8243 4.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 0.5418 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 0.4175 -0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2019 -0.3640 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.2316 3.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 1.7525 3.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.8936 -0.4947 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -1.2737 -0.1654 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 -0.7968 0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 2 1 0 3 9 2 0 4 10 1 0 6 4 2 0 6 3 1 0 7 6 1 1 8 2 1 0 8 13 1 0 9 5 1 0 10 5 2 0 11 12 1 0 11 7 1 0 12 8 2 0 M END
75,273,657
-0.492769
3.224633
-1.623309
-5.613709
-1.213628
4.400081
-16,464.105841
3,899,502
O[C]1[N]CC[C@@H](C2CCCCC2)N1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 0.6042 1.4752 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 0.3456 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 1.5234 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 -1.0153 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 0.1703 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 -1.4948 2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -0.2253 3.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -1.0355 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 -1.2917 1.8585 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3762 0.2854 3.7680 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6013 0.3660 4.1211 N 0 0 0 0 0 2 0 0 0 0 0 0 0.1469 -0.2828 2.6326 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 0.8356 4.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 2 1 0 4 8 1 0 5 3 1 0 5 8 1 0 6 7 1 0 7 11 1 0 9 8 1 6 9 6 1 0 9 12 1 0 10 11 1 0 10 13 1 0 12 10 1 0 M RAD 2 10 2 11 2 M END
75,273,658
0.669477
-1.288434
-1.391646
-5.8314
1.678942
7.510342
-15,691.010081
3,899,503
OC1=NCC[C@@H](C2CCCC2)N1
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 -0.6429 -1.1245 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 -0.6084 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 0.0272 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 0.2150 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 2.3315 -2.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 3.7336 -2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 0.9804 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 1.4109 -2.1647 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5312 3.4820 -2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 4.3000 -2.0997 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 2.1217 -2.4703 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 3.9421 -2.3456 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 5 8 1 0 5 6 1 0 7 4 1 0 7 3 1 0 8 7 1 1 9 10 2 0 10 6 1 0 11 9 1 0 11 8 1 0 12 9 1 0 M END
75,273,659
0.375769
-2.142753
0.727812
-5.749766
1.692548
7.442314
-14,621.257225
3,899,504
OC1=NCC[C@@H](C2CC2)N1
RDKit 3D 10 11 0 0 1 0 0 0 0 0999 V2000 0.4525 -1.1403 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 -1.0335 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 -0.3037 -1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 -1.0682 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -0.3810 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -0.8804 -1.3973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6138 -2.9919 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7499 -2.5094 -1.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 -2.3423 -1.4564 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 -4.3211 -1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 1 0 3 4 1 0 5 1 1 0 5 2 1 0 6 5 1 1 7 8 2 0 8 4 1 0 9 6 1 0 9 7 1 0 10 7 1 0 M END
75,273,660
1.525851
1.221598
-0.669234
-5.869496
1.855816
7.725312
-12,480.812964
3,899,505
O=C1C=NC(=C2CCCCN2)N=C1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 0.9657 1.2039 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 -0.0595 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 1.3302 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -1.2980 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 1.1872 -2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 -1.2425 -2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 -0.0484 -2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 0.0482 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 0.0301 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -1.1121 -0.5527 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0355 1.2207 -1.6805 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 -1.1997 -1.8362 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 -0.0879 -3.3171 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 5 11 2 0 6 12 2 0 7 6 1 0 7 5 1 0 8 10 1 0 8 3 1 0 9 8 2 0 10 4 1 0 11 9 1 0 12 9 1 0 13 7 2 0 M END
75,273,663
8.085602
-0.902829
4.112811
-5.37697
-1.942893
3.434077
-16,028.780284
3,899,506
O=C1C=NC(=C2CCNCC2)N=C1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 0.7132 1.2641 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 -0.0137 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 -0.0812 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -1.3062 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 2.7355 2.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 3.9786 2.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 1.1706 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 3.8965 3.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 2.0722 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 -1.1557 -0.4361 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 1.8844 1.7221 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 3.1257 1.7757 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 4.7066 3.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 7 1 0 2 4 1 0 2 7 1 0 5 8 1 0 6 8 1 0 7 9 2 0 8 13 2 0 9 11 1 0 9 12 1 0 10 4 1 0 10 3 1 0 11 5 2 0 12 6 2 0 M END
75,273,664
2.165815
-3.604
-2.022058
-6.122562
-2.873522
3.249039
-16,027.86457
3,899,507
C[C@H](/N=C(/O)C(C)(C)C)c1ccc(O)cc1
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.3846 0.5776 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 -0.2384 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 -1.5229 -2.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 0.4944 -2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -1.2796 2.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 1.0014 2.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -1.3836 4.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 0.9128 4.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 0.0602 0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8524 -0.0858 1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -0.2865 4.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 -1.5523 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 -0.7090 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -1.2287 -0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 -0.3299 6.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -2.8628 -1.4081 O 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 3 13 1 0 4 13 1 0 5 7 2 0 6 8 1 0 7 11 1 0 8 11 2 0 9 10 1 0 10 5 1 0 10 6 2 0 11 15 1 0 12 14 2 0 13 12 1 0 13 2 1 0 14 9 1 0 16 12 1 0 M END
75,273,666
2.345892
-0.047765
-2.254963
-5.600103
0.204085
5.804188
-19,374.535212
3,899,508
[NH][C](O)/C=C/c1cnc2[nH]ccc2c1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.1841 0.1751 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -0.7705 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7251 -2.2226 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -1.5562 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -1.2141 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4193 1.1970 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 0.0229 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -1.2283 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 -0.5021 0.4849 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3338 0.0369 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 0.3226 -0.2146 N 0 0 0 0 0 2 0 0 0 0 0 0 6.6849 -0.1945 -0.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7477 1.2307 -0.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -1.2637 1.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 9 1 0 4 3 2 0 6 7 2 0 7 5 1 0 7 1 1 0 8 3 1 0 8 5 2 0 9 11 1 0 9 14 1 0 10 8 1 0 12 10 1 0 12 4 1 0 13 10 2 0 13 6 1 0 M RAD 2 9 2 11 2 M END
75,273,668
6.814538
-2.109972
0.533983
-6.092629
-1.657173
4.435456
-17,032.424394
3,899,509
COC(=O)[C@H](N)Cc1cnc2[nH]ccc2c1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 5.3299 1.1430 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5865 -2.2681 -3.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7120 -2.5268 -3.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 -2.2087 -3.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -2.2066 -1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -2.7029 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 -2.3847 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4696 -2.3517 -2.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -0.7350 -1.7518 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9953 -2.6699 -1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 -0.2234 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 -0.5681 -1.7915 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3629 -2.7702 -1.8386 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3066 -2.8487 -0.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -0.6070 0.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 0.6676 -0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 8 1 0 3 13 1 0 4 8 2 0 4 7 1 0 5 7 1 0 5 9 1 0 6 14 1 0 7 6 2 0 8 10 1 0 9 11 1 0 10 14 2 0 11 15 2 0 9 12 1 1 13 10 1 0 16 11 1 0 16 1 1 0 M END
75,273,669
2.622579
-0.385226
-1.880571
-5.883101
-0.731986
5.151115
-20,182.829324
3,899,511
N[C@@H](c1c[nH]c2nccc-2c1)C(F)(F)F
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -1.6436 1.1863 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 0.0541 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 1.3091 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -0.8409 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 0.7636 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 0.4957 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 1.0474 0.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4514 -0.6495 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9147 1.7462 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7269 0.9635 -2.3602 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 2.9017 -1.4839 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 2.0730 -1.2389 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 1.8919 1.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 -1.0830 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 -1.3843 0.3347 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 2 0 2 14 1 0 3 5 2 0 3 6 1 0 4 15 1 0 5 8 1 0 6 7 1 0 6 4 2 0 7 13 1 1 8 14 2 0 8 15 1 0 9 12 1 0 9 7 1 0 10 9 1 0 11 9 1 0 M END
75,273,671
2.884519
-0.351625
0.956676
-5.581055
-1.526559
4.054496
-22,082.995185
3,899,513
c1cc2cc([C@@H]3CN3)c[nH]c-2n1
RDKit 3D 12 14 0 0 1 0 0 0 0 0999 V2000 -1.6719 1.1527 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -0.0427 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 1.4169 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 -0.7257 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 2.1413 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 0.7927 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 0.6465 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 1.2790 0.2854 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3383 -0.6558 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 -1.1640 -0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 2.7423 0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -1.3454 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 7 2 0 6 1 1 0 6 3 2 0 7 3 1 0 8 7 1 1 8 5 1 0 9 6 1 0 10 9 2 0 10 2 1 0 11 8 1 0 11 5 1 0 12 9 1 0 12 4 1 0 M END
75,273,673
5.329757
-0.582666
0.327352
-5.273566
-1.221791
4.051775
-13,947.664608
3,899,514
N[C@@H](CCC(=O)O)c1c[nH]c2nccc-2c1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.0480 0.3467 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -0.0250 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 1.7415 3.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 1.4735 4.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2795 0.8647 1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 -0.4943 2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8473 1.0616 2.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 0.0763 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 -0.1566 0.0202 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0453 0.3146 -2.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 0.4373 3.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -1.5594 -0.4627 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 0.6738 5.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 -0.3109 3.7592 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 1.2222 -3.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 -0.4814 -2.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 1 1 0 3 4 2 0 4 13 1 0 5 7 2 0 6 14 1 0 7 3 1 0 7 11 1 0 8 5 1 0 8 6 2 0 9 8 1 0 10 2 1 0 11 13 2 0 9 12 1 1 14 11 1 0 15 10 2 0 16 10 1 0 M END
75,273,674
-1.220339
-4.164195
3.80588
-5.755208
-1.733365
4.021843
-20,182.484814
3,899,516
c1cc2cc([C@@H]3COCCN3)c[nH]c-2n1
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 -1.7738 1.0301 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 -0.2035 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 3.4537 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 3.7930 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 1.4531 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -0.6140 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 1.9001 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 0.7563 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0467 0.7591 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 1.4918 0.0859 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3405 -0.6906 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 2.7231 -0.7153 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -1.2717 -0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -1.3063 -0.2395 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 2.6120 1.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 1 0 4 15 1 0 6 9 2 0 7 15 1 0 8 5 2 0 8 1 1 0 10 9 1 1 9 5 1 0 10 7 1 0 11 8 1 0 12 3 1 0 12 10 1 0 13 11 2 0 13 2 1 0 14 6 1 0 14 11 1 0 M END
75,273,676
3.352981
0.26106
-1.50617
-5.40146
-1.3388
4.06266
-18,134.71385
3,899,518
CCCC[C@H](N)c1c[nH]c2nccc-2c1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.9625 0.8703 3.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 0.9811 2.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 2.1380 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0097 2.2517 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0572 7.4356 2.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3266 8.5544 2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0887 5.3016 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 5.5174 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1092 6.5548 1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 4.7671 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 3.3823 -0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8614 7.3056 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9039 3.2767 -1.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 8.4923 2.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 6.7509 1.1273 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 2 0 7 9 2 0 8 15 1 0 9 12 1 0 9 5 1 0 10 8 2 0 10 7 1 0 11 10 1 0 11 4 1 0 12 14 2 0 11 13 1 6 14 6 1 0 15 12 1 0 M END
75,273,678
-2.555105
-3.393254
-2.420274
-5.279009
-1.210907
4.068102
-17,190.923246
3,899,519
N[C@@H](CCCCO)c1c[nH]c2nccc-2c1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.3320 1.3482 -2.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 0.5097 -3.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 0.6570 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3902 -1.4519 -4.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5894 -0.7581 -4.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 0.0694 -3.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 -1.1277 -2.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7085 0.5569 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 -0.9392 -3.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -0.3749 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4565 -0.6123 -1.2250 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4373 0.0504 -2.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 -1.2206 0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6356 0.1680 -3.3528 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9615 0.7497 -1.7393 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 -0.6745 -4.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 6 1 0 2 1 1 0 4 5 2 0 4 9 1 0 5 14 1 0 7 10 1 0 9 7 2 0 9 12 1 0 10 8 2 0 10 11 1 0 11 3 1 0 11 13 1 1 12 15 1 0 14 12 2 0 15 8 1 0 16 6 1 0 M END
75,273,679
-0.868636
2.463206
1.921629
-5.453162
-1.425877
4.027285
-19,237.179442
3,899,520
CN[C@@H](C)c1c[nH]c2nccc-2c1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 2.7974 -0.6007 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 0.1020 -2.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1334 3.9572 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 5.2983 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 1.9473 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 2.7161 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 0.2241 0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9557 3.2552 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 1.6634 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 4.3292 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -0.5063 -1.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 5.5450 0.8054 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 4.0071 0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 4 3 2 0 5 8 2 0 6 13 1 0 6 9 2 0 7 9 1 0 7 1 1 1 8 3 1 0 9 5 1 0 10 12 2 0 10 8 1 0 11 7 1 0 12 4 1 0 13 10 1 0 M END
75,273,680
-1.997633
-1.95408
-0.844631
-5.387854
-1.349685
4.03817
-15,051.18788
3,899,521
N[C@@H](Cc1ccncc1)c1c[nH]c2nccc-2c1
RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 0.1271 0.7650 -1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 0.4022 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 3.9370 5.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -0.5366 -1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -0.8845 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 3.5821 5.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 2.6788 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 3.9008 2.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 3.1578 1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 1.2652 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 3.7540 3.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 3.5986 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 3.7476 0.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3906 3.2866 3.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 5.0687 -0.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -1.3640 -0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 3.1817 5.2303 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 3.0104 2.8586 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 1 10 1 0 3 6 2 0 4 16 1 0 5 2 1 0 7 13 1 0 8 11 2 0 9 18 1 0 10 7 1 0 10 2 2 0 11 14 1 0 11 3 1 0 12 9 2 0 12 8 1 0 13 12 1 0 14 17 2 0 13 15 1 1 16 5 2 0 17 6 1 0 18 14 1 0 M END
75,273,681
0.302727
2.221884
-2.216059
-5.523911
-1.491184
4.032727
-20,705.136197
3,899,523
COC(=O)C[C@H](N)c1c[nH]c2nccc-2c1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.2119 6.8937 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1385 5.4019 -2.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 6.3190 -1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 4.1570 -1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 3.7429 -1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 4.8121 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 5.0077 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 4.0513 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 3.1330 -0.8403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8988 4.9702 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 5.7844 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 1.7746 -1.3454 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3422 6.5649 -0.6824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 5.6487 0.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 5.2336 0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 5.7333 -1.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 7 1 0 3 13 1 0 4 7 2 0 4 8 1 0 5 10 1 0 5 9 1 0 6 14 1 0 7 11 1 0 8 6 2 0 9 8 1 0 10 15 2 0 11 14 1 0 9 12 1 6 13 11 2 0 16 1 1 0 16 10 1 0 M END
75,273,683
2.742913
-0.737611
-0.124473
-5.374249
-1.311589
4.06266
-20,182.315474
3,899,524
CN[C@@H](CO)c1c[nH]c2nccc-2c1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.6823 0.9172 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9604 -1.1591 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1381 -0.4411 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 -0.1306 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 2.2739 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 2.2113 -1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9254 -0.1835 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 1.1096 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 1.1541 -0.7961 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6570 1.0635 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 1.4636 0.6035 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9698 0.9248 -1.1683 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9577 2.2288 -1.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 3.5164 -1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 8 2 0 6 14 1 0 9 6 1 6 7 2 1 0 7 4 2 0 8 4 1 0 8 9 1 0 9 11 1 0 10 7 1 0 11 1 1 0 12 10 2 0 12 3 1 0 13 5 1 0 13 10 1 0 M END
75,273,684
-3.438799
-0.563719
1.37419
-5.420508
-1.341521
4.078987
-17,097.788104
3,899,529
CCN(CC)c1ccc([C@H]2CCCCN2)o1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 2.6474 -0.9774 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 2.6370 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -0.1793 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 2.3199 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6765 -2.8196 -2.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9444 -3.1202 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8541 -1.5316 -2.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0633 0.9512 -2.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 1.7269 -2.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6254 -3.1283 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 -1.5841 -1.9590 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7850 -0.3157 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 0.8672 -1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8170 -1.9155 -0.5393 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 1.0048 -1.4406 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -0.3719 -1.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 3 15 1 0 3 1 1 0 4 15 1 0 4 2 1 0 5 6 1 0 6 10 1 0 7 5 1 0 7 11 1 0 8 9 1 0 8 12 2 0 9 13 2 0 11 14 1 0 11 12 1 1 12 16 1 0 13 16 1 0 13 15 1 0 14 10 1 0 M END
75,273,735
-0.352193
0.680208
-0.59346
-4.552465
1.063965
5.61643
-18,866.505806
3,899,531
CN(C)c1ccc([C@H]2CCCCN2)o1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 6.2997 0.4754 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1849 -1.7895 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 -6.3864 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 -7.2348 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -4.9156 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 -1.7682 1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -0.7482 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 -6.6209 1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 -4.3649 1.3244 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0178 -2.9501 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 -1.3893 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 -5.2071 1.6933 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 -0.9519 -0.9521 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9101 -2.7260 0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 3 4 1 0 4 8 1 0 5 3 1 0 5 9 1 0 7 6 1 0 9 12 1 0 9 10 1 6 10 6 2 0 11 14 1 0 11 7 2 0 12 8 1 0 13 1 1 0 13 11 1 0 14 10 1 0 M END
75,273,756
0.687699
0.368141
-1.139488
-4.75655
0.960562
5.717112
-16,726.923749
3,899,535
N[C@H]1NNC[C@H]1C(=O)c1cccnc1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -2.3540 -4.8422 3.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 -4.8652 2.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 -4.2432 4.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 -3.7274 1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -3.7220 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 -4.2971 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 -4.6822 -0.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0129 -4.2764 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -6.0557 -0.9127 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6494 -6.4580 -1.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 -3.6895 3.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 -4.5203 -1.7143 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 -5.8644 -1.8043 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 -3.9369 -0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 11 2 0 5 7 1 0 6 4 1 0 6 2 2 0 7 8 1 6 8 6 1 0 9 7 1 0 9 10 1 6 11 3 1 0 12 5 1 0 13 12 1 0 13 9 1 0 14 8 2 0 M END
75,273,787
1.229129
-0.628785
3.662272
-6.030043
-2.089834
3.940209
-17,533.730422
3,899,539
O=C1C=CN[C@H]2C[C@@H](c3ccncc3)NN12
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -0.6854 1.9361 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 0.0142 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 5.8792 2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 1.0781 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 -0.7539 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 5.6215 2.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 2.5554 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 1.3971 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 2.2286 -0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9674 3.9826 1.1496 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8466 5.2334 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -0.2472 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 4.8075 2.3264 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 3.5720 -0.7484 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 4.5800 0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 5.2644 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 2 5 1 0 2 8 2 0 3 6 2 0 5 12 2 0 8 1 1 0 9 8 1 1 9 7 1 0 10 7 1 1 10 13 1 0 11 3 1 0 12 4 1 0 13 6 1 0 14 9 1 0 14 15 1 0 15 11 1 0 15 10 1 0 16 11 2 0 M END
75,273,819
5.351044
-0.3099
4.263202
-5.649084
-0.770082
4.879001
-19,607.760206
3,899,540
[O][N]/C=C1\C=CN=C2OCCO[C@H]21
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 2.3786 -0.0620 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -1.2697 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 1.0142 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -0.0440 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 2.1818 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 1.0084 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 0.7932 -0.3588 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2196 -0.6871 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -1.6240 -0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 2.4014 1.7145 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9432 3.4826 2.3074 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.9085 1.6737 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 -1.0420 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 2 0 4 3 1 0 5 10 1 0 6 5 2 0 7 12 1 1 7 6 1 0 8 7 1 0 9 8 2 0 9 2 1 0 10 11 1 0 12 3 1 0 13 8 1 0 13 4 1 0 M RAD 2 10 2 11 2 M END
75,273,820
-4.816345
-1.202433
-2.031112
-5.526632
-2.740186
2.786446
-17,542.977958
3,899,542
CC1=NC(=O)[C@H]2N=CC(Br)=CC2=N1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 1.2098 0.4196 -1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1523 -2.6644 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -1.6742 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 0.2304 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2804 -2.8183 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 -1.3391 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -0.2434 0.1958 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0928 1.0845 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -4.5097 1.9037 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 -0.4868 1.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -1.1156 -0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 1.2730 -0.3515 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 1.9093 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 5 2 0 4 11 1 0 4 12 2 0 5 3 1 0 5 9 1 0 6 7 1 0 6 2 1 0 7 8 1 0 7 10 1 1 8 13 2 0 10 3 2 0 11 6 2 0 12 8 1 0 M END
75,273,823
-0.135883
-4.156221
-1.921473
-6.800125
-3.355164
3.444961
-84,947.75964
3,899,543
O=C1N=CC(F)=C[C@@H]1CCCO
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 1.2421 -0.0329 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 -0.6600 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -0.7633 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 -1.5022 2.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 0.6015 3.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -0.7723 1.1556 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2870 -0.8261 3.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 0.6013 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 -1.3849 4.3611 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 1.2990 2.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 -2.1736 -1.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 1.1233 -0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 11 1 0 3 1 1 0 4 7 2 0 5 7 1 0 6 2 1 1 6 4 1 0 7 9 1 0 8 6 1 0 8 10 1 0 10 5 2 0 12 8 2 0 M END
75,273,825
2.555905
-1.999874
1.843915
-6.900807
-2.489842
4.410966
-16,758.324259
3,899,549
C[C@H](N)C[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.3937 -0.1767 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 -0.0324 5.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 0.1387 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 0.4189 -0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8876 0.6901 4.9111 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6704 0.7237 2.4946 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7922 2.2262 4.9865 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5565 2.2599 2.4699 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9844 2.7881 3.8017 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6415 -0.0736 -1.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 2.8129 4.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 2.9063 2.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 4.1992 3.8091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 0.2864 3.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 1 6 3 1 6 4 3 1 0 5 7 1 0 5 2 1 6 6 14 1 0 8 6 1 0 8 9 1 0 9 13 1 6 9 7 1 0 10 4 1 0 7 11 1 6 8 12 1 1 14 5 1 0 M END
75,274,030
0.545637
-2.470128
3.248311
-6.223244
1.374175
7.597419
-19,320.26536
3,899,550
CC[C@]12C=CC(=O)C[C@@H]1OCCO2
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 6.7579 2.2183 2.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4424 2.8174 2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 2.9056 2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 2.7804 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2197 -0.7988 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 0.3121 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 1.1293 3.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 2.1576 3.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 0.6995 2.2524 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3755 1.9070 1.4364 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2957 2.3484 4.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8876 -0.2832 2.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 1.4286 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 1 0 4 10 1 0 4 3 2 0 5 12 1 0 6 5 1 0 8 7 1 0 8 11 2 0 9 12 1 0 9 7 1 1 10 2 1 1 10 9 1 0 13 6 1 0 13 10 1 0 M END
75,274,168
2.595354
-0.63588
-2.370197
-6.666789
-1.570097
5.096692
-16,738.246952
3,899,553
CC(C)C[C@@H](C)/C=C/[N+](=O)[O-]
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 0.6918 -0.4122 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 0.9270 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 -1.8320 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 0.2645 -1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 1.4867 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 -1.0002 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 0.1436 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -0.5841 -0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4292 2.2361 -2.6113 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 1.7268 -3.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9330 3.3571 -2.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 8 3 1 6 4 8 1 0 5 4 2 0 6 7 1 0 7 1 1 0 7 2 1 0 8 6 1 0 9 11 1 0 9 5 1 0 10 9 2 0 M CHG 2 9 1 11 -1 M END
75,274,366
-1.066341
-3.224337
3.512582
-7.749802
-2.280314
5.469488
-14,122.133465
3,899,555
C=CCO/C(O)=N\C1=CC(=O)[C@H]2O[C@@H]2[C@@H]1O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 4.3609 3.5405 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 2.4907 -3.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 1.3772 -3.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -1.8701 -4.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -2.4086 -3.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 -2.1987 -4.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 -3.4729 -2.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7811 -2.7528 -3.2947 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6395 -3.9221 -3.0858 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3555 -1.0238 -3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 -2.1713 -3.1119 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -2.0378 -5.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 -2.8229 -1.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6842 -0.9101 -3.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 0.1314 -3.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 -3.9928 -2.7848 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 2 0 4 5 2 0 5 11 1 0 5 7 1 0 6 4 1 0 6 8 1 0 7 13 1 1 8 9 1 0 8 16 1 6 9 16 1 1 9 7 1 0 10 11 2 0 10 14 1 0 12 6 2 0 15 3 1 0 15 10 1 0 M END
75,274,419
5.685909
2.039279
2.49441
-6.264061
-1.537443
4.726618
-22,269.082318
3,899,556
CCCCCC(=O)/C=C/CCC=O
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 5.3477 2.6277 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 1.2619 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 0.2416 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3235 -4.8179 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 -1.1209 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9433 -3.8804 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3027 -4.1770 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 -2.1653 2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 -3.4863 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 -5.1267 -2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4253 -2.5536 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4454 -6.2903 -2.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3253 -2.1019 2.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 6 1 0 5 3 1 0 5 8 1 0 6 9 2 0 7 4 1 0 9 11 1 0 10 7 1 0 11 8 1 0 11 13 2 0 12 10 2 0 M END
75,274,446
-0.812947
1.151675
-1.596764
-6.533454
-1.428598
5.104856
-15,794.54707
3,899,559
C=C1c2cc(OC)c(OC)cc2OC[C@H]1O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.9834 0.0834 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -5.5390 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2722 -4.0297 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 -2.3232 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 -1.8356 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 1.5065 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 0.1631 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 -0.9849 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 1.5155 -0.0402 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5956 -0.7719 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 -3.3908 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 -3.1447 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 2.6167 -0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 -4.6617 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8820 -4.2376 -0.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1310 0.4742 -0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 3 15 1 0 5 10 2 0 5 12 1 0 6 16 1 0 6 9 1 0 7 9 1 0 7 1 2 0 8 7 1 0 8 4 2 0 10 8 1 0 11 4 1 0 11 14 1 0 12 11 2 0 9 13 1 6 15 12 1 0 16 10 1 0 M END
75,274,457
1.175846
-0.936484
-2.430079
-5.406902
-0.715659
4.691243
-20,858.508293
3,899,561
N#C/C(=C\c1ccccc1)CN1N[N][N][C]1[NH]
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -1.8257 -0.5206 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 -1.6191 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 0.7050 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -1.5020 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 0.8257 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 -0.0403 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 -2.2710 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 -0.3587 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.2720 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 -0.8688 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 -0.4184 1.5067 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3749 -3.4195 -0.5592 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 0.7586 1.9651 N 0 0 0 0 0 2 0 0 0 0 0 0 7.8004 -1.3134 1.6516 N 0 0 0 0 0 2 0 0 0 0 0 0 7.6016 -2.3392 0.9324 N 0 0 0 0 0 2 0 0 0 0 0 0 6.4644 -2.2055 0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7672 -1.0905 0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 2 2 0 4 9 1 0 5 3 1 0 6 9 1 0 7 10 1 0 8 10 1 0 8 17 1 0 9 5 2 0 10 6 2 0 11 14 1 0 11 13 1 0 12 7 3 0 15 14 1 0 16 17 1 0 16 15 1 0 17 11 1 0 M RAD 4 11 2 13 2 14 2 15 2 M END
75,274,470
-4.398745
2.271073
-1.216761
-6.225965
-2.274872
3.951093
-20,505.904593
3,899,563
CCCCCC(=O)/C=C/CC/C=C/C(C)=O
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 6.0251 -0.1399 -5.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8604 -1.7336 5.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 -0.7694 -4.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1689 0.2094 -3.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7137 -0.8285 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4805 -1.7202 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0134 -0.4097 -1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8102 -1.5881 2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4121 -0.9744 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3033 -1.3182 3.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 0.5948 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1681 -0.7644 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3912 -2.1428 4.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0897 -0.0075 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8817 -3.0965 3.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 0.1100 1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 4 1 0 4 7 1 0 5 8 1 0 6 5 1 0 7 11 1 0 8 10 2 0 9 12 2 0 9 6 1 0 10 13 1 0 11 14 1 0 13 2 1 0 14 16 2 0 14 12 1 0 15 13 2 0 M END
75,274,476
1.395372
1.502653
-0.920586
-6.552502
-1.580981
4.97152
-18,970.776153
3,899,565
COc1ccc(OC)c(C[C@@H]2CO[C@H](C)O2)c1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.8753 0.5112 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9247 1.7997 -8.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -4.4222 -4.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -1.7794 -7.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -2.6725 -6.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.0624 -6.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 -0.2778 -4.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -1.2097 -2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 0.4670 -0.8158 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5592 -0.8211 -5.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 -0.4029 -7.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 0.0084 -2.9938 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6106 -2.2036 -5.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 0.3966 -8.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -3.0245 -4.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 -0.8012 -1.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 0.6384 -1.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 3 15 1 0 4 11 2 0 4 5 1 0 5 13 2 0 6 10 2 0 12 7 1 6 8 16 1 0 9 1 1 1 10 7 1 0 11 6 1 0 12 8 1 0 12 17 1 0 13 10 1 0 13 15 1 0 14 2 1 0 14 11 1 0 16 9 1 0 17 9 1 0 M END
75,274,484
-0.094791
-0.25136
-1.458485
-5.417787
-0.14422
5.273566
-21,961.804478
3,899,566
COc1ccc(OC)c2c1C[C@H](CO)O[C@H]2C
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.7120 0.3321 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 -0.9118 -5.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 -3.8035 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 -2.1736 -3.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 -2.7459 -2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 1.5460 -2.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 3.7452 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 0.3503 -0.1517 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5627 2.2822 -1.5525 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2857 0.0442 -2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 -0.7906 -3.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 -1.9319 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -0.5257 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 4.3667 -0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 -0.1339 -4.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 -2.4022 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 1.6878 -0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 4 5 2 0 5 12 1 0 6 10 1 0 6 9 1 0 7 14 1 0 8 1 1 6 9 7 1 1 9 17 1 0 10 13 1 0 11 4 1 0 11 10 2 0 12 16 1 0 13 12 2 0 13 8 1 0 15 11 1 0 16 3 1 0 17 8 1 0 M END
75,274,485
0.695016
-4.661425
-1.729862
-5.42595
0.008163
5.434114
-21,961.8319
3,899,567
CC(=O)O[C@@H]1C[C@@H](Cc2ccco2)C=CC1=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.3204 -0.5939 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9666 0.7377 -3.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8249 0.4443 -2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0517 1.5235 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 2.5703 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8401 0.2680 -4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8987 -0.7283 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 0.0396 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.3265 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6776 0.0965 -0.2209 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6216 -0.1818 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 2.4120 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3513 0.9685 -0.7489 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3475 -0.8238 -0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 3.3595 -0.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 -0.2962 -3.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 0.5653 0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 11 2 0 5 4 2 0 6 2 2 0 6 16 1 0 10 7 1 6 8 13 1 0 8 10 1 0 9 17 1 0 9 1 1 0 10 4 1 0 11 7 1 0 12 5 1 0 13 12 1 0 13 17 1 1 14 9 2 0 15 12 2 0 16 11 1 0 M END
75,274,534
3.884326
-1.701234
1.780584
-6.152494
-1.629962
4.522532
-21,896.451735
3,899,568
CC1=C(c2ccccc2)N[C@H]2NNNN2C1=O
RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 1.0021 -0.4251 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 4.8250 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 4.4350 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 3.9426 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 3.1706 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 2.6749 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -0.2481 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 2.2715 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 0.9368 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 -1.4495 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 -0.1549 -1.2957 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1501 0.9854 -1.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 -0.1858 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 -1.4553 0.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -2.2734 -0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -1.3994 -1.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -2.5063 0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 2 1 0 5 3 2 0 5 8 1 0 6 4 1 0 7 1 1 0 8 6 2 0 9 8 1 0 9 7 2 0 10 7 1 0 10 17 2 0 11 12 1 1 11 16 1 0 11 13 1 0 12 9 1 0 13 14 1 0 15 14 1 0 16 15 1 0 16 10 1 0 M END
75,274,540
-0.442868
5.262799
-0.686601
-5.823236
-1.297983
4.525253
-21,112.696553
3,899,569
C[C@H](C#N)/C=C/OCc1ccccc1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 4.2457 0.6894 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 -8.0498 -5.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 -7.2193 -5.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8864 -7.8978 -3.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 -6.2383 -4.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -6.9202 -2.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 -1.8230 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -2.8653 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -0.4974 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 -5.0163 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -0.6277 -0.5022 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4436 -6.0824 -3.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3159 -0.3915 1.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -3.9161 -2.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 2 4 2 0 3 2 1 0 3 5 2 0 4 6 1 0 5 12 1 0 7 11 1 0 8 7 2 0 9 13 3 0 11 9 1 0 12 6 2 0 12 10 1 0 14 10 1 0 14 8 1 0 M END
75,274,549
-3.919829
-1.99784
-2.728152
-6.242292
-0.462594
5.779698
-16,191.636082
3,899,575
C=C[C@@H](CC)[C@@H]1O[C@](C)(O)CC[C@H]1C
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.5071 0.7139 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 1.9931 3.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5684 3.6795 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 -1.0732 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 0.4637 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 1.5689 2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2702 1.8178 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 0.4359 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8639 2.3127 1.1402 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3618 1.5052 1.1299 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8364 1.2339 0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4694 -0.5784 1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6418 -1.6624 1.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 -0.0310 1.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 9 3 1 6 5 10 1 0 6 2 1 0 7 9 1 0 7 8 1 0 10 6 1 1 11 10 1 0 11 9 1 0 11 14 1 1 12 4 1 6 12 14 1 0 12 8 1 0 12 13 1 0 M END
75,274,665
0.058205
0.716437
-1.256901
-6.664068
0.658516
7.322584
-16,897.052173
3,899,578
CN(C)c1ccc(/C=C/c2cnco2)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.4210 -1.9335 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 0.1523 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 2.3632 2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 0.3658 2.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 2.4723 3.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 1.6380 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 -0.3778 1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 3.7983 4.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2675 5.7501 5.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6283 4.6205 6.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 1.7552 2.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 0.2409 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 4.4512 5.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 5.8392 6.5699 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -0.4826 0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 3.7133 5.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 3 11 2 0 4 11 1 0 5 8 2 0 6 3 1 0 7 4 2 0 8 13 1 0 9 14 1 0 11 5 1 0 12 6 2 0 12 7 1 0 13 9 2 0 13 16 1 0 14 10 2 0 15 1 1 0 15 12 1 0 16 10 1 0 M END
75,274,734
-2.692389
-3.422217
-3.208563
-4.8273
-1.134715
3.692585
-18,735.248936
3,899,579
CC1(C)[C@@H](C(C#N)C#N)[C@]1(O)c1ccccc1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.8745 -0.0937 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1044 0.9392 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 0.7547 4.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -0.2929 4.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 1.6363 3.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 -0.4594 3.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 1.4665 2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -2.2056 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -2.1357 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4511 -1.3995 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 0.4167 2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -0.9883 0.3304 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3252 0.1515 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 0.3122 1.0363 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3040 -2.8261 2.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 -2.6886 -2.1921 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 1.0381 1.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 2 13 1 0 3 4 2 0 5 3 1 0 6 4 1 0 7 11 1 0 7 5 2 0 8 15 3 0 9 10 1 0 12 10 1 6 10 8 1 0 11 6 2 0 12 14 1 0 13 12 1 0 13 14 1 0 14 17 1 6 14 11 1 0 16 9 3 0 M END
75,274,736
-3.852735
5.078518
0.930628
-7.09945
-0.636746
6.462704
-19,770.908881
3,899,580
CC[C@H](SC(C)(C)C)c1ccccc1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.9999 -1.7472 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 0.9558 -4.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -1.4131 -4.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 -0.7237 -3.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -0.6277 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -3.3850 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 -4.0259 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 -2.0097 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -3.2949 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 -1.2834 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 -1.9158 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 -1.1487 -1.0103 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3681 -0.2798 -3.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 0.3428 -2.1056 S 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 3 13 1 0 4 13 1 0 5 1 1 0 6 8 2 0 7 6 1 0 9 11 1 0 9 7 2 0 10 8 1 0 11 10 2 0 12 11 1 0 12 5 1 1 13 14 1 0 14 12 1 0 M END
75,274,762
-0.195827
-1.377566
-0.377073
-5.752487
-0.168711
5.583776
-24,643.478004
3,899,585
CC(=O)OC[C@H]1OC(C)(C)O[C@@H]1[C@H](C)O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.9539 0.3989 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 6.2965 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1347 0.8164 2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 1.4081 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 2.8087 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 0.0463 -0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5774 4.7928 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 2.1127 1.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0138 0.5827 1.3091 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2655 1.1511 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -1.3709 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 4.1489 0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 4.2433 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 2.2781 2.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 0.0701 1.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 4 10 1 0 6 9 1 0 7 2 1 0 7 13 1 0 8 14 1 0 8 5 1 1 9 8 1 0 9 15 1 6 10 14 1 0 10 3 1 0 11 6 1 0 12 7 2 0 13 5 1 0 15 10 1 0 M END
75,274,842
1.47711
2.000936
1.179851
-6.830058
0.125172
6.95523
-20,899.11241
3,899,586
CC(=O)O[C@@H](C)[C@H]1OC(C)(C)O[C@@H]1CO
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.5330 -0.9260 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 2.9352 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 1.1984 -5.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 1.8988 -3.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 2.1116 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 0.4483 -0.5475 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7366 1.9203 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 2.0620 -2.0094 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0420 0.6369 -1.8037 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2096 1.5015 -3.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5067 3.4112 -2.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 1.5340 1.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 1.4749 -0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 2.5611 -3.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 0.3466 -2.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 10 1 0 4 10 1 0 8 5 1 6 6 13 1 0 6 1 1 6 7 12 2 0 8 9 1 0 9 6 1 0 10 14 1 0 10 15 1 0 11 5 1 0 13 7 1 0 14 8 1 0 9 15 1 6 M END
75,274,843
-1.636695
-0.839697
-1.648842
-6.895365
0.204085
7.09945
-20,899.046793
3,899,587
COC(=O)/C=C/C[C@@H]1CC[CH][N]1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 3.6143 1.2486 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 -2.4327 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -2.8806 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1607 -3.5843 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 -2.2733 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 -1.6274 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 -4.3598 1.4609 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5930 -3.4451 0.7749 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2047 -0.5170 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 -4.6824 1.0431 N 0 0 0 0 0 2 0 0 0 0 0 0 2.3893 -0.2174 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 0.1507 2.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 4 1 0 2 6 2 0 5 3 1 0 7 3 1 0 8 10 1 0 8 4 1 1 8 5 1 0 9 6 1 0 9 12 1 0 10 7 1 0 11 9 2 0 M RAD 2 7 2 10 2 M END
75,274,855
-1.566315
1.049652
1.649177
-7.064076
-1.02859
6.035485
-15,128.510939
3,899,589
C=CC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.8606 -2.1529 2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 -0.9149 4.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7427 -1.9989 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5959 0.0651 -1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 0.6600 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -1.1919 2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -1.8117 -1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 -0.6351 2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 -0.3173 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4314 -2.1924 -1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 -1.7773 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 -0.8499 2.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 -0.9704 1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7907 -1.1706 0.3499 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3712 -1.2866 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 -0.7999 0.4918 C 0 0 2 0 0 0 0 0 0 0 0 0 4 15 1 0 6 1 2 0 7 11 1 0 8 12 1 0 9 8 1 0 10 7 1 0 10 15 1 0 11 16 1 0 12 2 1 0 13 6 1 0 13 12 2 0 14 16 1 0 14 9 1 1 15 3 1 0 15 14 1 0 16 5 1 6 16 13 1 0 M END
75,274,858
0.265184
0.0492
-0.077794
-5.796025
0.029933
5.825958
-17,016.247445
3,899,592
C=C(CO)[C@@H](C)OCOC
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 -0.0337 -0.5591 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 0.8364 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 -3.1705 2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 0.6474 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -2.7514 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -0.1393 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -0.3928 0.3183 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1103 0.7202 -3.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -3.0565 0.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -1.4641 1.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 4 6 1 0 5 9 1 0 5 10 1 0 6 7 1 0 7 10 1 0 7 2 1 1 8 4 1 0 9 3 1 0 M END
75,274,890
0.753721
-1.104933
0.888235
-6.821894
0.410892
7.232786
-13,627.085552
3,899,593
C=C(/C=C/CO)[C@@H](C)OCOC
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 -0.2239 0.6276 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 -0.1733 -2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 1.7934 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 2.6670 -2.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 2.2756 -2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 3.8813 -3.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 1.9093 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 1.1059 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 0.4583 -1.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9789 3.5732 -4.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 2.6064 0.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 1.4189 -0.8219 O 0 0 0 0 0 0 0 0 0 0 0 0 9 2 1 6 4 5 2 0 5 8 1 0 6 4 1 0 7 11 1 0 8 9 1 0 8 1 2 0 9 12 1 0 10 6 1 0 11 3 1 0 12 7 1 0 M END
75,274,891
0.862956
-2.366271
1.009892
-6.38107
-0.862601
5.518469
-15,733.150307
3,899,594
C=C([C@H]1O[C@@H]1CO)[C@@H](C)OCOC
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 3.2642 1.6494 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -1.4578 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 -1.4692 2.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 1.9653 -3.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -0.7844 2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 0.8955 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -0.5934 0.3626 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9274 1.9322 -2.2052 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0541 1.4668 -1.1048 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9324 3.1391 -4.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 -1.6962 2.1778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.9936 1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 2.8672 -1.3461 O 0 0 0 0 0 0 0 0 0 0 0 0 7 2 1 6 8 4 1 6 6 7 1 0 6 1 2 0 7 12 1 0 8 13 1 0 8 9 1 0 9 6 1 1 10 4 1 0 11 5 1 0 11 3 1 0 12 5 1 0 13 9 1 0 M END
75,274,892
-1.755592
-0.579065
1.150611
-6.707606
0.07075
6.778356
-17,779.463564
3,899,595
C=C([C@H](O)CCO)[C@@H](C)OCOC
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 1.2656 -0.2052 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 -0.5298 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 0.9245 -3.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 2.6967 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 3.6127 2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 -0.4149 -1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 0.3980 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 0.1469 0.1804 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1059 1.3374 1.8193 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3219 4.0648 3.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 1.5352 2.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 0.8267 -2.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -0.6891 -0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 3 12 1 0 4 9 1 0 4 5 1 0 5 10 1 0 6 13 1 0 7 9 1 0 8 7 1 0 8 2 1 1 9 11 1 6 12 6 1 0 13 8 1 0 M END
75,274,893
1.236814
-1.465127
-1.825021
-6.832779
0.361911
7.19469
-17,813.233674
3,899,602
CC(=O)CCCCC[C@H](O)[C@H](O)[C@@H](C)O
RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 6.5104 -1.6188 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 -6.7910 -7.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -3.2622 -2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -2.7343 -2.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 -3.4532 -3.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -2.4954 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 -4.5494 -4.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0651 -2.0163 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 -5.6813 -7.0414 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3388 -4.7607 -5.9447 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0087 -5.8701 -6.7758 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8227 -1.9522 -1.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -4.3917 -7.6066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 -5.0643 -5.8602 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -7.0985 -6.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 9 2 1 6 3 4 1 0 4 6 1 0 5 3 1 0 6 8 1 0 7 5 1 0 8 1 1 0 9 11 1 0 10 14 1 1 10 7 1 0 11 15 1 1 11 10 1 0 12 8 2 0 13 9 1 0 M END
75,274,946
-0.782109
-2.530755
-0.135845
-6.5008
-0.163268
6.337532
-19,953.920436