Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files Community
1
index
int64
0
3.9M
SMILES
stringlengths
1
144
sdf
stringlengths
141
4.31k
cid
int64
0
75.3M
dipole x
float64
-26.56
36.9
dipole y
float64
-30.02
34.3
dipole z
float64
-38.84
24.5
homo
float64
-137.32
16.7
lumo
float64
-57.29
38.7
Y
float64
0.31
116
scf energy
float64
-369,036.7
-31.99
4,042
C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O
RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 0.7060 0.7673 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 0.1793 0.3414 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7983 -1.1642 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 -2.2993 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 -2.5650 -0.9634 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8326 -1.2672 -1.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0701 -0.0519 -0.8029 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4487 -0.1080 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 0.6381 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 1.1621 1.2972 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7703 2.6321 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 1.0847 2.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 -0.9655 -2.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 -1.8507 -3.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 -3.3313 -2.6569 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0941 -3.6835 -1.9891 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8666 -5.0380 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 -6.0685 -2.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -5.8137 -3.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -6.7458 -3.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 -4.3669 -3.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -3.8728 -3.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 10 1 0 4 3 1 0 5 4 1 1 6 5 1 0 6 7 1 0 7 8 1 1 7 2 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 6 13 1 6 14 13 1 0 15 14 1 6 15 16 1 0 16 22 1 6 16 17 1 0 16 5 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 19 1 0 21 15 1 0 M END
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C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12
RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 1.1513 0.3330 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 0.0923 -0.0913 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7190 0.4378 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7326 0.7916 2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 1.9902 1.9587 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3391 1.6447 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 1.0874 -0.4774 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3685 0.4503 -1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 -0.7965 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -1.5476 0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8051 -1.4222 -0.1184 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3069 -2.2870 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3092 -3.3463 -1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 -4.0530 -0.7012 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7082 -3.0322 0.3192 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2401 -3.3297 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6070 -4.0286 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3239 -4.7391 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2553 -5.6960 -2.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -5.1238 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 2.4698 2.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 5 4 1 0 5 21 1 1 6 5 1 0 7 2 1 0 7 6 1 1 8 9 1 0 8 7 1 0 10 9 1 6 10 15 1 0 11 2 1 0 11 10 1 0 11 12 1 6 13 12 1 0 13 14 1 0 14 20 1 1 14 15 1 0 15 16 1 6 17 16 1 0 18 17 1 0 18 14 1 0 19 18 2 0 M END
5,880
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4,045
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@@H]12
RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 0.6226 0.7591 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 0.5585 -0.1254 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8775 1.8547 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 1.7056 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 0.4613 1.2272 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2042 -0.7978 0.5942 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6564 -0.7616 0.5205 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1045 -1.8635 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 -1.2594 -1.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 0.2563 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2819 1.0894 -2.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -2.0606 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 -1.9542 2.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 -0.8058 3.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 0.5758 2.8003 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5392 1.3440 3.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 1.3422 4.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -0.0716 5.4626 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7063 -0.8164 4.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 -0.0707 6.8838 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 1.3431 3.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 7 1 0 3 4 1 0 5 4 1 6 5 15 1 0 6 5 1 0 6 12 1 1 7 6 1 0 7 8 1 6 9 10 1 0 9 8 1 0 10 2 1 0 11 10 2 0 12 13 1 0 13 14 2 0 14 19 1 0 15 21 1 1 15 16 1 0 15 14 1 0 16 17 1 0 17 18 1 0 18 20 1 1 19 18 1 0 M END
5,881
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4,048
c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12
RDKit 3D 22 26 0 0 0 0 0 0 0 0999 V2000 5.7066 0.5015 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 1.6650 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5363 1.5736 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 0.3229 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0925 -0.7372 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 -2.1488 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -2.2785 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -1.1259 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 -1.2760 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 -0.1866 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 1.1260 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 2.2786 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0555 2.1489 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 0.8541 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0909 0.7373 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7050 -0.5014 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 -1.6649 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 -1.5735 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 -0.3228 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 1.2761 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 0.1867 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 8 9 1 0 8 7 2 0 9 22 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 21 2 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 22 4 1 0 22 21 1 0 M END
5,889
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OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 -2.2703 -0.5943 3.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 -1.6345 2.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -1.4309 1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -0.2172 2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 0.8100 2.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 0.6246 3.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4588 1.9287 4.0063 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 2.3462 2.8848 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -2.6432 1.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -3.4756 1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 -2.9236 2.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -2.9306 0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5872 -2.9116 1.4667 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4529 -4.0377 0.8069 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5232 -4.6725 -0.2437 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1946 -4.2466 0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -6.1949 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 -6.7472 1.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -3.4829 0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2434 -1.6689 1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 8 1 0 5 6 1 0 6 7 1 0 9 10 1 0 9 3 1 0 10 11 2 0 11 2 1 0 12 9 1 1 12 13 1 0 13 20 1 6 14 13 1 0 15 16 1 0 15 14 1 0 16 12 1 0 15 17 1 1 17 18 1 0 14 19 1 6 M END
5,894
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ONc1ccc2c(c1)Cc1ccccc1-2
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -0.0373 1.8270 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 0.8801 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5816 1.1650 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5001 0.1087 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -1.2152 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 -1.5074 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -0.4552 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -0.4526 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 0.8830 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5015 1.1780 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 0.1259 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 -1.2035 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 -1.4928 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8058 0.4548 -0.1956 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -0.5751 0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 3 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 8 7 1 0 8 9 2 0 9 1 1 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 8 1 0 14 11 1 0 14 15 1 0 M END
5,895
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.0412 -0.3689 2.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -0.4936 2.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 0.3728 1.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 1.4439 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 2.2519 -0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 1.5207 1.4231 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 0.6672 2.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 0.8036 2.9778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 0.1864 0.4400 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8145 1.3190 0.7638 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1418 0.5423 0.8867 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6729 -0.8117 1.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3772 -1.0249 0.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5111 -0.8881 2.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 -2.0231 3.3185 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7228 0.3649 -0.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 2.2897 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 1 1 0 7 8 2 0 9 10 1 0 9 13 1 0 9 3 1 1 10 11 1 0 11 12 1 0 12 14 1 1 13 12 1 0 14 15 1 0 11 16 1 6 10 17 1 6 M END
5,901
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CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 1.8442 -2.9449 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.2502 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -2.0390 -1.2554 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2679 -0.7234 -1.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 0.3436 -0.6832 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0256 -0.5063 0.9353 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 0.8828 -1.3947 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9610 -0.4496 -2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -1.1026 -2.8849 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 1.1735 -0.6371 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 2.3615 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 3.2334 -1.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 2.5536 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 1.3639 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 1.1611 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 0.0536 2.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 -0.8706 2.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 -0.6816 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 0.4258 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -2.2189 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 -3.1895 -1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 -1.2362 -2.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -3.0231 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 23 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 1 7 5 1 0 7 10 1 1 8 4 1 0 8 7 1 0 9 8 2 0 11 10 1 0 11 13 1 0 12 11 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 16 2 0 18 17 1 0 19 14 1 0 19 18 2 0 3 20 1 1 20 21 2 0 22 20 1 0 M END
5,904
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RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 2.6803 1.2262 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 0.3733 0.0061 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1782 -0.9748 0.0062 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6801 -0.7977 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 -1.1113 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7454 -0.9290 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4608 -0.4243 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7769 -0.1156 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 -0.3037 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4517 -1.2309 2.4936 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 -1.7820 1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 0.0007 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 1 3 4 1 0 3 11 1 1 4 5 2 0 5 6 1 0 6 10 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 12 2 1 0 M END
5,906
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CCN(CC)CCN(CCC(C)C)C(=O)N(C(C)C)C(C)C
RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 12.9387 -2.4892 1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5139 -2.3934 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6906 -3.5587 1.5572 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9931 -4.7474 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6038 -6.0600 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2668 -3.2595 1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5483 -2.7193 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0766 -2.6740 0.6004 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4451 -4.0054 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 -4.1271 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -5.4697 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2348 -6.6738 1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 -5.4333 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3934 -1.6768 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -1.9769 -0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7630 -0.3498 0.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3012 0.5881 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 1.0997 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3011 1.7324 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9346 0.2463 1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 -0.4449 2.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3978 0.4450 1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 6 1 0 4 5 1 0 4 3 1 0 7 8 1 0 7 6 1 0 9 8 1 0 9 10 1 0 11 10 1 0 11 12 1 0 11 13 1 0 14 16 1 0 14 8 1 0 15 14 2 0 16 20 1 0 17 18 1 0 17 16 1 0 19 17 1 0 20 22 1 0 20 21 1 0 M END
5,907
1.841566
1.013893
0.922989
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0.862601
6.302157
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4,062
Cc1cc(N(C)C)ccc1[N][N]c1ccccc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.0589 -0.3328 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -0.3356 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 0.8646 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 0.8165 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -0.3729 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.5903 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 -1.5305 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 -2.7876 -0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 -4.0152 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -2.8160 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 2.0395 -0.2050 N 0 0 0 0 0 2 0 0 0 0 0 0 3.0634 3.1003 -0.5042 N 0 0 0 0 0 2 0 0 0 0 0 0 2.2710 4.2746 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 4.3233 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 5.5399 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 6.7193 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 6.6742 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 5.4577 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 8 1 0 6 7 1 0 8 9 1 0 10 8 1 0 11 3 1 0 12 13 1 0 12 11 1 0 13 14 2 0 15 14 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 13 1 0 M RAD 2 11 2 12 2 M END
5,916
1.558101
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RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6890 1.1939 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 1.1789 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.0598 0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 -1.1021 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 -1.1993 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 -0.0252 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -0.1396 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 -1.0993 0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 0.9051 -0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 2 0 6 5 1 0 7 6 1 0 7 8 2 0 9 7 1 0 M END
5,922
1.594188
2.099985
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5.458604
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4,067
ClCCN(CCCl)Cc1ccccc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.6224 0.9084 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 -0.0459 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 -0.1746 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 0.6469 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 1.5949 -1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.7292 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 0.5403 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 -0.8431 -1.8016 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -1.4614 -3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 -2.9567 -2.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -3.7544 -4.2924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -0.9781 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 -1.2089 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6692 -1.3339 -0.0599 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 8 12 1 0 8 7 1 0 9 10 1 0 9 8 1 0 11 10 1 0 12 13 1 0 13 14 1 0 M END
5,928
-1.443278
1.871513
0.925098
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6.059975
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4,072
[H]/N=C(/N)N=C(N)N
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.1954 0.0181 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 0.4605 -1.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 1.2025 -1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 2.2675 -2.5596 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 0.7200 -2.2639 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -0.8253 0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 0.3181 0.5612 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 2.5210 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 6 1 0 2 1 2 0 3 2 1 0 4 8 1 0 4 3 2 0 5 3 1 0 M END
5,939
1.16445
-3.111739
3.05761
-6.00011
0.40545
6.40556
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4,074
ClC(Cl)(Cl)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9864 0.0870 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 1.2449 -1.1839 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 -1.5580 -0.3399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 0.5745 1.6654 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7789 0.0871 0.0473 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 4 1 0 2 1 1 0 3 1 1 0 M END
5,943
-0.000061
-0.000818
-0.000644
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6.713049
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4,076
C[Si](C)(O[Si](C)(C)c1ccccc1)c1ccccc1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 1.6511 -0.1111 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 -0.3008 0.8823 Si 0 0 0 0 0 4 0 0 0 0 0 0 2.7412 0.2810 2.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 -2.0954 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -2.5600 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -3.8899 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -4.7907 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -4.3539 1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -3.0217 1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 0.6264 0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7739 1.4912 0.4877 Si 0 0 0 0 0 4 0 0 0 0 0 0 6.7608 0.7509 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 1.4168 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 3.2718 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 4.1084 1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 5.4315 1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 5.9491 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7215 5.1381 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 3.8169 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 4 9 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 2 1 0 11 14 1 0 11 12 1 0 13 11 1 0 14 15 2 0 15 16 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 M END
5,945
0.117698
-0.049606
0.620069
-6.612367
-0.220412
6.391954
-34,757.684463
4,077
C[C@H](N)C(=O)O
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 0.7493 0.0407 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 -0.1255 0.1343 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5121 -1.6088 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 -2.5257 0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 -1.7764 0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 0.6857 -0.3721 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 5 3 1 0 6 2 1 0 M END
5,950
0.119257
5.275492
-0.899556
-6.854548
0.397286
7.251834
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4,078
N[C@@H](CO)C(=O)O
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.0825 0.1692 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -1.2645 0.3710 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0637 -1.7275 1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -1.3489 2.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 -2.6119 2.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 -1.5173 0.1961 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.4710 -1.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 1 7 1 1 0 M END
5,951
-2.21257
2.196328
-3.348603
-6.982441
0.342863
7.325305
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4,079
CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C
RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 10.2720 0.2616 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3994 1.2366 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6353 2.4113 -0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2862 0.6113 0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3255 1.4219 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7603 0.7296 2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 1.0971 2.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5922 -0.3098 2.7514 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7325 -1.2755 3.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5554 -1.5668 4.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9406 -0.9909 4.5855 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6503 0.2920 3.7588 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9816 0.7490 3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0645 0.9564 4.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3263 -0.3058 5.0709 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0196 -0.8933 5.6799 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6893 -0.1943 7.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7530 -0.6036 8.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1282 -0.8593 7.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0062 -1.6452 8.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4222 -1.8106 7.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1744 -2.5388 8.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9049 -0.9718 6.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7802 -0.7469 5.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4883 -0.1347 6.1470 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7453 1.3497 6.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9999 1.4376 4.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 8 6 1 1 8 9 1 0 8 12 1 0 9 10 1 0 11 10 1 1 11 16 1 0 12 27 1 1 12 11 1 0 13 12 1 0 13 14 1 0 15 14 1 1 15 16 1 0 15 25 1 0 16 17 1 1 17 18 1 0 19 18 1 0 19 20 2 0 21 20 1 0 21 22 2 0 23 21 1 0 24 25 1 0 24 23 1 0 25 26 1 1 25 19 1 0 M END
5,952
-1.101881
0.24563
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c1ccc2cc3c(ccc4ccccc43)cc2c1
RDKit 3D 18 21 0 0 0 0 0 0 0 0999 V2000 1.5047 -0.1529 2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 0.3564 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 0.4444 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 0.0303 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -0.4851 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 -0.5661 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -0.9186 1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1008 -0.8477 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 -0.3364 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8136 -0.2693 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 0.2234 -2.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5767 0.2996 -3.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.7884 -4.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 1.2283 -5.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9774 1.1690 -4.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 0.6678 -3.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2337 0.5960 -2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 0.1092 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 9 1 0 18 4 1 0 M END
5,954
-0.056756
0.022495
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3.774219
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4,082
[O]N1C=CC([N+](=O)[O-])=C2C=CC=CC21
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -2.4704 -0.6298 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 0.7790 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 1.4216 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 0.6624 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 -0.7677 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 -1.3860 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 -1.4304 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -0.6846 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 0.7016 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 1.3820 -0.0887 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 2.6479 -0.1113 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4050 -2.8833 -0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -3.6064 0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 -3.3205 -0.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 10 1 0 4 5 1 0 4 3 1 0 5 6 1 0 6 1 2 0 7 12 1 0 7 5 2 0 8 7 1 0 9 8 2 0 9 10 1 0 11 10 1 0 12 13 1 0 14 12 2 0 M CHG 2 12 1 13 -1 M RAD 1 11 2 M END
5,955
-1.67781
1.67113
0.047247
-6.435493
-3.104819
3.330674
-18,546.998251
4,084
O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
RDKit 3D 20 20 0 0 1 0 0 0 0 0999 V2000 -2.6935 -1.9721 -3.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 -2.1797 -5.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 -1.0943 -5.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 0.1775 -5.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 0.3685 -4.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 -0.6995 -3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 -0.5046 -1.6938 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0671 -0.7231 -1.1813 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1205 -0.8094 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 0.3707 0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8954 0.3779 -1.6636 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2333 0.2560 -1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 -0.7526 -1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9830 1.5166 -2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1005 2.6951 -0.9235 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2383 2.2795 -3.7421 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 0.8038 -1.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -1.3035 -7.3875 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 -2.4408 -7.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 -0.3296 -8.0851 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 6 7 1 0 7 17 1 6 7 8 1 0 8 9 1 1 9 10 1 0 11 8 1 0 12 11 1 0 12 13 2 0 14 12 1 0 14 15 1 0 16 14 1 0 18 3 1 0 19 18 1 0 20 18 2 0 M CHG 2 18 1 19 -1 M END
5,959
-0.179626
0.190575
5.221618
-7.425987
-2.449025
4.976962
-49,859.577698
4,085
N[C@@H](CC(=O)O)C(=O)O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 0.6902 0.4001 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -0.6762 1.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6193 -0.1993 2.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 0.6110 3.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 -0.7785 3.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -1.1602 1.3915 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 1.6544 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 1.8252 -0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 2.5427 1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 1 7 9 1 0 8 7 2 0 M END
5,960
0.609315
-4.473815
-1.96874
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-0.563276
6.928019
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4,087
NCCCC[C@H](N)C(=O)O
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 1.2076 0.3788 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 -0.3315 1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 -1.8510 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 -2.4829 0.3327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 0.2031 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 -0.0763 0.3494 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0842 -0.0084 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 1.0132 1.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7094 -1.1912 1.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 -1.4058 -0.2727 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 2 3 1 0 4 3 1 0 6 7 1 0 6 5 1 0 7 9 1 0 7 8 2 0 6 10 1 1 M END
5,962
-6.577971
-3.011325
-2.480944
-6.299436
0.946956
7.246392
-13,524.703064
4,088
C=CCN=C=S
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 2.0298 0.0461 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -0.0881 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 0.8757 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 1.4467 1.5076 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1389 1.4795 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7201 1.6120 1.1888 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 5 4 2 0 6 5 2 0 M END
5,971
-3.523331
-1.146186
-0.573543
-6.623251
-0.587766
6.035485
-16,553.790213
4,090
CN(C)N
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.8800 -0.1013 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 0.0737 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -1.0702 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 0.0598 -1.5776 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 M END
5,976
0.162929
0.534795
0.243377
-5.148394
2.05446
7.202854
-5,183.162128
4,091
CC(C)(O)C(Cl)(Cl)Cl
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9834 0.0609 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 0.0232 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 -1.3420 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 0.3601 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8662 0.3698 -1.3604 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 -0.8711 -2.5267 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 1.9834 -1.8755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 1.0649 0.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 2 8 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 4 1 0 M END
5,977
-1.651636
-1.572833
2.671565
-7.782456
-0.976889
6.805567
-43,876.416146
4,094
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 2.4357 0.1377 -2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 0.0479 -0.5387 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9222 -0.8325 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 -1.3603 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1451 -1.6245 0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 -0.6374 -0.3375 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1806 0.4700 -0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 1.5895 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 1.4255 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 2.4346 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 3.6301 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 3.7970 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 2.7737 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 4.6688 1.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 5.1497 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 4.7298 -0.7779 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 6.1584 0.9401 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 6.9292 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5053 0.1857 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 -3.0109 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 6 1 0 2 9 1 0 2 3 1 0 3 4 1 0 5 4 1 0 6 7 1 1 6 5 1 0 7 8 1 0 7 19 1 0 8 13 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 11 14 1 0 13 12 1 0 15 17 1 0 15 14 1 0 16 15 2 0 18 17 1 0 20 5 1 0 M END
5,983
-0.275073
-0.441121
1.511871
-4.78104
0.201364
4.982405
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O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 0.5022 -0.2702 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 -1.5915 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 -1.9222 -2.5668 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 -2.6852 -3.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 -2.2941 -4.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -2.9866 -5.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -1.0938 -5.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -2.4626 -2.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 -3.8336 -1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -4.4641 -1.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -4.2603 -2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 0.0282 0.6696 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 1.4778 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 2.2404 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 3.4278 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 1.4792 -0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 -0.7080 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 -0.8688 3.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -1.0602 4.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 -0.8280 2.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 3 1 0 8 9 1 0 9 10 2 0 11 9 1 0 12 13 1 0 12 17 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 18 1 0 18 19 2 0 20 18 1 0 M END
6,049
4.030508
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0.9092
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6.40556
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4,137
CN(C)c1ccc([N][N]c2ccccc2)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 3.0420 -1.3737 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -0.1987 0.3477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 -0.2361 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 0.9650 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 2.1334 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 3.2947 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 3.3556 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 2.1992 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 1.0347 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 4.5868 -0.6277 N 0 0 0 0 0 2 0 0 0 0 0 0 6.3930 4.6202 -0.4173 N 0 0 0 0 0 2 0 0 0 0 0 0 7.0030 5.8706 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3858 5.9286 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0889 7.1093 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4145 8.2424 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0328 8.1880 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 7.0135 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 9 2 0 4 2 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 10 11 1 0 10 7 1 0 12 13 2 0 12 11 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 12 1 0 M RAD 2 10 2 11 2 M END
6,053
-2.298312
-3.341645
0.675757
-5.083087
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3.363327
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4,141
NCCS
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0855 -0.0745 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 0.9430 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 0.9553 1.1161 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -0.0629 -0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 2 1 0 2 3 1 0 M END
6,058
1.303947
0.184731
-2.354675
-6.370185
0.745592
7.115777
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4,143
CC[C@H]1C(=O)NC(=O)[C@]1(C)c1ccccc1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 2.1511 0.9805 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 -0.2411 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -0.2709 1.5928 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2691 0.7546 2.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 1.8665 2.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 0.1872 3.8833 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 -1.1535 3.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 -1.8137 4.8489 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 -1.6211 2.3801 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4941 -2.4492 2.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9939 -2.5085 1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 -2.3352 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 -3.1842 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1059 -4.2266 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 -4.4136 2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 -3.5711 2.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 9 1 0 3 4 1 0 4 6 1 0 5 4 2 0 7 6 1 0 7 8 2 0 9 11 1 0 9 7 1 0 9 10 1 1 11 16 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END
6,068
0.156467
-1.10099
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5.956572
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4,144
Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@@H]2CC=C2C[C@@H](O)CC[C@@]21C
RDKit 3D 30 34 0 0 1 0 0 0 0 0999 V2000 -4.0543 6.8376 -8.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 6.2548 -9.4935 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9289 7.1066 -9.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 6.9950 -8.7706 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4942 5.5384 -8.3228 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6929 4.6922 -8.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 4.8116 -9.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 4.8107 -9.1256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4584 4.7291 -10.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 5.3704 -8.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 4.9644 -7.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 5.5169 -7.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 6.4642 -7.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 6.8677 -9.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 6.3083 -9.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7941 6.9304 -7.3561 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5644 8.2129 -6.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6327 8.4120 -5.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3849 7.4322 -4.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5420 7.7564 -4.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8774 7.3950 -4.7267 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8700 5.9333 -5.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6408 5.5917 -6.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 5.9658 -5.3924 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1449 5.7237 -6.4437 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7454 5.2458 -5.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0377 5.0502 -4.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0012 7.6915 -3.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 3.9745 -6.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 7.7781 -7.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 2 1 1 1 3 2 1 0 3 4 1 0 4 5 1 0 4 30 1 1 5 6 1 6 7 6 1 0 8 10 1 0 8 5 1 0 8 9 1 6 10 11 2 0 11 12 1 0 11 29 1 0 12 26 1 0 13 16 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 17 1 1 16 25 1 0 17 18 1 0 18 19 2 0 19 20 1 0 21 20 1 0 21 28 1 1 22 21 1 0 23 24 1 0 23 22 1 0 24 19 1 0 24 27 1 1 25 26 1 1 25 24 1 0 M END
6,070
0.057567
-1.200096
0.63148
-5.624593
0.046259
5.670853
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4,151
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 -2.0229 3.0802 2.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 3.0641 1.5196 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8278 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 0.6717 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 0.8339 1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 2.0620 2.4008 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 -0.2120 2.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6808 -0.4365 0.7229 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 0.0439 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 1.4067 0.4028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 2.2026 0.0094 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3853 3.4220 -0.8831 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4051 4.4901 -0.4375 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8164 4.0483 0.9819 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3597 2.7038 1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 4.8951 2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 6.3041 1.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 6.8015 1.6726 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 6.5023 0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 8.3671 2.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 6.1947 2.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 4.4335 -1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 3.1348 -2.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 8 4 1 0 9 10 1 0 9 8 2 0 10 3 1 0 11 10 1 1 11 15 1 0 12 13 1 0 12 11 1 0 13 14 1 0 14 15 1 0 14 16 1 1 17 16 1 0 18 17 1 0 18 20 1 0 18 21 1 0 19 18 2 0 13 22 1 6 12 23 1 6 M END
6,083
1.261969
2.005059
2.350704
-5.95113
-0.508853
5.442277
-41,667.29594
4,154
CNCCc1c[nH]c2ccccc12
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 5.3391 -0.7000 -3.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 -0.9425 -2.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 -2.1219 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 -2.3444 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8123 -3.5327 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5842 -3.5086 1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -4.7982 2.3381 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 -5.6916 1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1884 -7.0898 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 -7.7285 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 -6.9928 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 -5.6045 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -4.9269 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 2 0 8 7 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 5 1 0 13 8 1 0 M END
6,088
0.84229
-0.222565
1.166584
-5.287172
-0.076192
5.21098
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4,157
CCCN(CCC)CCc1c[nH]c2ccccc12
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 0.2246 -0.8020 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 -0.4395 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -0.7890 2.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 -0.4743 2.4725 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 0.9448 2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5530 1.3955 2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7658 2.9076 2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -1.3998 3.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -1.3955 4.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -2.4238 5.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7705 -2.2063 5.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3109 -3.4040 6.4341 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 -4.4303 6.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 -5.8046 6.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 -6.6064 5.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 -6.0533 5.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 -4.6877 5.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -3.8483 5.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 4 8 1 0 6 7 1 0 6 5 1 0 8 9 1 0 9 10 1 0 10 18 1 0 10 11 2 0 11 12 1 0 13 14 2 0 13 12 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 13 1 0 M END
6,091
1.639705
0.842561
1.203007
-5.04227
-0.065307
4.976962
-19,963.921526
4,158
CCNCCc1c[nH]c2ccccc12
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.7502 0.3985 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 0.3879 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 1.0132 -1.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 1.0741 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 1.7563 -2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5137 1.8271 -2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3956 1.0502 -2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6980 1.3828 -2.4597 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6834 2.3976 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7370 3.0715 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4104 4.0711 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0661 4.3938 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0236 3.7206 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3189 2.7027 -1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 6 14 1 0 7 8 1 0 7 6 2 0 8 9 1 0 9 14 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 2 0 14 13 1 0 M END
6,092
1.08549
-0.788697
-0.627752
-5.28173
-0.07075
5.21098
-15,685.033522
4,159
O=C1NCCN1c1ncc([N+](=O)[O-])s1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.9984 -0.8760 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 0.6511 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 0.7293 -0.4058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -0.5012 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 -0.6903 -0.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -1.3945 0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 1.9102 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 3.0414 -0.7293 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 4.0723 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 3.7246 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 2.0050 -1.0583 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 4.5969 -1.6198 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 5.7966 -1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 4.0867 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 4 1 0 3 2 1 0 4 6 1 0 5 4 2 0 7 3 1 0 8 7 2 0 9 8 1 0 10 11 1 0 10 9 2 0 11 7 1 0 12 10 1 0 13 12 1 0 14 12 2 0 M CHG 2 12 1 13 -1 M END
6,093
-7.358105
-5.203763
1.734492
-6.571549
-2.391881
4.179669
-29,253.086125
4,161
Nc1nc2nc(-c3ccccc3)nc(N)c2nc1C(=O)NCCN1CCOCC1
RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 0.1997 4.7020 2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 5.4601 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 6.7941 0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 6.8153 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 6.0935 2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 4.7129 2.6324 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 3.7297 1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 2.3312 2.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 2.3870 3.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 1.3980 4.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 0.3363 4.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 1.6873 6.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 2.8387 6.6328 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 3.1076 7.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 2.1860 8.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 1.0047 8.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 0.7426 7.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -0.4294 6.6304 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 2.4715 10.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 3.6445 10.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 4.5948 9.8047 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 4.3408 8.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 5.2715 7.7136 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2949 3.9626 12.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 5.1752 12.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 5.4635 13.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 4.5467 14.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 3.3375 14.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 3.0456 12.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 6 1 0 8 9 1 0 9 10 1 0 10 12 1 0 11 10 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 22 2 0 14 15 1 0 15 19 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 20 1 0 20 24 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 28 27 1 0 29 28 2 0 M END
6,095
-1.638391
2.226101
-4.271033
-5.921197
-2.133373
3.787825
-36,076.194708
4,162
CN1C(=O)Cc2ccccc21
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 1.0548 0.2354 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 0.0541 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 1.1164 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 2.2945 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 0.5095 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 -0.9757 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4018 -2.0648 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 -3.3608 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -3.5485 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -2.4580 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 -1.1818 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 5 6 1 0 5 3 1 0 6 11 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 10 2 0 11 2 1 0 11 10 1 0 M END
6,096
-0.120483
-2.662488
0.005454
-5.776977
-0.318373
5.458604
-13,017.311035
4,163
O=C1Nc2ccccc2[C@@H]1O
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 1.9912 1.0516 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -0.3212 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -1.2384 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 -0.7319 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 0.6470 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 1.5436 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 0.8710 0.0088 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4359 -0.5834 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 -0.9269 0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 -1.4264 -0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 1.7361 0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 5 1 0 7 8 1 0 7 11 1 1 8 9 2 0 10 4 1 0 10 8 1 0 M END
6,097
3.810664
-1.192637
0.247094
-6.122562
-0.819063
5.303499
-13,993.81442
4,164
Cc1ccc(S(=O)(=O)O)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9061 -0.1174 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 -1.3047 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 1.1055 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 -1.3021 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 1.1305 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 -0.1077 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1867 -0.0796 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0873 -0.0554 -2.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4944 1.2238 -0.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 -1.3254 -0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 -0.0612 -0.5787 S 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 3 6 1 0 4 2 1 0 5 3 2 0 6 1 1 0 7 4 2 0 7 5 1 0 8 11 1 0 11 7 1 0 11 9 2 0 11 10 2 0 M END
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CC(C)C[C@H](N)C(=O)O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 0.8290 0.0703 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 -0.0937 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 -1.1162 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 1.2771 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 1.2942 -0.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1410 2.6739 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 3.3213 -1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1662 3.0647 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 0.9360 1.2173 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 2 1 0 5 9 1 1 6 5 1 0 6 8 1 0 7 6 2 0 M END
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CCOS(C)(=O)=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.3818 0.2516 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 0.1261 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -0.9111 0.5041 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 -1.2195 0.0817 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -1.8008 -1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8355 -0.0502 0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 -2.4996 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 6 2 0 4 3 1 0 4 7 1 0 5 4 2 0 M END
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RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0534 0.0107 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 -0.1227 -0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -0.7588 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 0.3729 -1.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 0.2575 -1.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 2 0 M END
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RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 3.7702 -1.3079 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6582 -0.4041 -0.5847 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 -0.2177 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -0.7615 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 0.7079 1.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 1.0804 2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 0.1638 3.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 0.6114 4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6008 1.9475 4.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 2.9088 3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 4.2967 4.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 5.2111 3.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 4.7777 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 3.4409 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1206 2.4752 2.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 4 3 2 0 5 6 1 0 6 15 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 9 2 0 12 11 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 10 1 0 M END
6,129
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RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 1.5912 0.0650 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 -1.1390 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 -1.2888 0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -0.1788 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 -0.3688 1.7272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 1.0278 0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 1.1558 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 2.3839 -1.5495 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 -2.5974 0.8634 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9106 -3.1269 0.8519 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7097 -4.6407 0.6596 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5852 -4.7224 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3558 -3.5535 0.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 -4.7919 -1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 -3.7032 -2.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 -3.3366 -3.6829 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -4.4911 -4.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8284 -2.4598 -3.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 -2.2071 -3.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4874 -5.2608 1.9101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 -2.9092 2.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 2 2 0 2 3 1 0 3 4 1 0 9 3 1 6 4 5 2 0 6 4 1 0 7 6 2 0 8 7 1 0 10 9 1 0 10 21 1 1 11 10 1 0 11 20 1 1 12 13 1 0 12 11 1 0 13 9 1 0 12 14 1 6 15 14 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 16 1 0 M END
6,131
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RDKit 3D 25 26 0 0 1 0 0 0 0 0999 V2000 1.2936 0.6457 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 -0.6868 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 -1.1640 -0.1639 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 -0.2915 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1775 -0.7928 0.5322 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 1.0411 -0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 1.4960 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 2.8404 -0.7434 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -2.5972 0.1510 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2048 -3.3238 -0.8065 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6667 -4.7650 -0.7612 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8414 -4.5667 -0.5488 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0132 -3.2604 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -4.6836 -1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -3.7122 -2.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 -3.6494 -4.2563 P 0 0 1 0 0 0 0 0 0 0 0 0 0.9165 -2.9101 -5.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -3.1027 -4.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 -5.1852 -4.7351 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -6.1028 -5.3407 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -6.5453 -4.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2279 -5.1956 -6.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 -7.2797 -6.0953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -5.4210 0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 -3.3179 -0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 7 1 0 2 3 1 0 3 4 1 0 9 3 1 6 4 5 2 0 6 4 1 0 7 6 2 0 8 7 1 0 10 11 1 0 10 25 1 1 10 9 1 0 11 12 1 0 11 24 1 1 12 13 1 0 13 9 1 0 12 14 1 6 15 14 1 0 16 17 2 0 16 18 1 0 16 15 1 0 19 16 1 0 20 19 1 0 20 21 2 0 22 20 1 0 23 20 1 0 M END
6,132
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O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
RDKit 3D 29 30 0 0 1 0 0 0 0 0999 V2000 0.3614 -0.7395 1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 0.0358 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 0.4370 -0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3271 0.0363 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 0.3693 -2.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 -0.7597 -0.3576 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 -1.2082 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -1.9091 1.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 1.2243 -0.6466 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0302 2.6284 -1.1569 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3217 3.4324 -0.9286 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9002 2.7960 0.3355 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4360 1.4210 0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 3.4160 1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 4.7544 1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 5.6979 2.9840 P 0 0 1 0 0 0 0 0 0 0 0 0 3.3936 5.0409 4.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 6.7362 2.9809 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 6.6781 2.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 6.5521 1.2008 P 0 0 1 0 0 0 0 0 0 0 0 0 0.8957 5.2388 0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 7.7049 1.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 7.1648 -0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 8.3841 -0.0161 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6978 8.2055 0.6969 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 8.7185 -1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 9.5418 0.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 3.2063 -1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 2.6726 -2.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 6 1 0 4 3 1 0 5 4 2 0 6 7 1 0 7 8 2 0 7 1 1 0 9 3 1 1 9 13 1 0 10 11 1 0 10 9 1 0 11 12 1 0 12 13 1 0 12 14 1 1 14 15 1 0 16 15 1 0 16 17 2 0 16 18 1 1 19 16 1 0 20 23 1 0 20 22 1 1 20 19 1 0 21 20 2 0 23 24 1 0 24 27 1 0 24 25 2 0 26 24 1 0 11 28 1 6 10 29 1 6 M END
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OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 -3.5703 -0.6979 -1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 -0.0623 -1.7353 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7943 -0.1097 -3.2148 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3101 0.2434 -3.3432 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5574 -0.6539 -2.4474 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0773 -0.6236 -0.9984 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3226 -0.8277 -0.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 -1.6963 -0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 -1.9895 0.9880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3883 -2.0421 1.9688 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8637 -3.3904 2.1617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 -4.3260 2.6832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4937 -4.0182 2.3272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5605 -3.3370 0.9605 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9329 -3.1669 0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -5.2093 2.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -4.4169 4.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.3210 3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -1.5585 4.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -0.2340 -2.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 0.1243 -4.6894 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 -1.3835 -3.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -2.1083 -1.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 1 9 8 1 6 9 10 1 0 10 11 1 0 10 18 1 1 11 12 1 0 12 17 1 1 13 12 1 0 14 9 1 0 14 13 1 0 14 15 1 1 13 16 1 6 18 19 1 0 5 20 1 1 4 21 1 6 3 22 1 1 23 1 1 0 M END
6,134
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RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -1.6388 -0.9604 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -0.3617 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -0.0909 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -0.4104 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 -1.0079 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 -1.2814 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 -0.1587 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3997 -1.4114 -0.0824 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8373 -1.1759 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -0.4873 -1.5611 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7726 -1.8403 0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 -1.9354 1.2929 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 8 1 0 7 4 1 0 8 12 1 1 9 8 1 0 9 11 1 0 10 9 2 0 M END
6,140
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Cc1cccc(NC(N)=O)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7781 -0.9208 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 -0.4114 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 0.9617 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 1.4523 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 0.5565 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 -0.8074 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -1.2951 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 2.8227 0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 3.8910 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 3.8072 0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 5.1117 0.3969 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 8 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 9 1 0 9 11 1 0 9 10 2 0 M END
6,142
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CCC(=O)O[C@@]1(c2ccccc2)C[C@H](C)N(C)C[C@H]1C
RDKit 3D 20 21 0 0 1 0 0 0 0 0999 V2000 3.0889 -0.4728 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 0.1721 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 -0.8729 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -1.2367 2.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -1.3558 1.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3465 -2.4150 2.3662 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4640 -3.6724 2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -4.2507 0.7459 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9361 -4.5798 0.3573 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7831 -3.3967 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 -2.7416 1.8977 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7503 -1.5387 1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 -5.7727 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 -5.4284 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 -1.8930 3.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3158 -0.5220 4.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3764 -0.0616 5.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4812 -0.9628 6.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5304 -2.3292 6.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 -2.7865 4.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 0 6 5 1 6 6 15 1 0 7 6 1 0 8 7 1 0 9 10 1 0 9 8 1 0 9 13 1 0 10 11 1 0 11 12 1 6 11 6 1 0 8 14 1 1 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 19 18 1 0 20 19 2 0 M END
6,148
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CSCC[C@H](NC(C)=O)C(=O)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 4.0395 -2.1812 -4.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 -1.6882 -3.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -1.3274 -3.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -1.6592 -2.8339 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 -1.3577 -1.3969 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3138 -1.9355 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 -1.4571 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2333 -2.3939 -2.7037 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6199 -1.3365 -3.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 0.1613 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 0.8133 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7779 0.6980 -1.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 10 1 0 5 6 1 6 7 6 1 0 8 7 1 0 9 8 1 0 10 11 2 0 12 10 1 0 M END
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2.995918
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C[C@@H](CNN)c1ccccc1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.8536 0.6665 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 0.0023 -0.2903 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3570 -1.3442 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -1.1637 1.9041 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -2.5058 2.5295 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 -0.1774 -1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 0.4018 -2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 0.2414 -3.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -0.5076 -4.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 -1.0926 -3.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.9281 -2.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 6 2 1 0 7 6 2 0 8 7 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 6 1 0 M END
6,183
0.261136
0.272208
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0.065307
5.382412
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4,205
CCCCCC=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.2977 0.7856 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 0.4643 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 -0.0077 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -0.3268 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 -0.8011 2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3329 -1.1177 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 -1.0155 0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 5 1 0 7 6 2 0 M END
6,184
-1.557814
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1.948035
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6.351137
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4,208
O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.3228 0.1726 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 1.2218 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 1.0056 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 1.8269 -1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -0.2674 -0.4411 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 -1.3627 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 -2.4539 0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 -1.0672 0.5224 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 2.4635 -0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7662 2.5229 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 1.8946 -1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 1.8618 -1.9534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 3.6723 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 3.8461 1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 4.0850 2.3541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 1 2 0 3 5 1 0 3 2 1 0 4 3 2 0 5 6 1 0 6 7 2 0 6 8 1 0 9 2 1 0 9 13 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 14 1 0 14 15 1 0 M END
6,194
-0.013867
0.230992
0.82438
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-1.352406
4.538859
-42,085.036976
4,209
O=Cc1cccc2ccccc12
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4417 0.7996 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 -0.6110 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -1.3621 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -0.7318 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0128 0.7010 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 1.4405 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 1.3608 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4247 0.6520 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 -0.7543 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 -1.4499 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 -2.9223 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -3.7388 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 10 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END
6,195
-1.007664
3.064308
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-1.991873
4.198717
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4,210
Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 -0.3886 1.6573 2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 1.9486 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 3.0748 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 2.6196 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 1.3295 0.3133 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 0.9095 1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2886 3.3566 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6281 2.9345 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5807 3.5870 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2100 4.6676 -2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8798 5.0899 -2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 4.4404 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 4.4715 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 5.4288 1.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 4.6175 0.7421 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 5.9013 0.8080 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7163 6.1061 1.6466 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3185 6.7865 0.4803 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 6.3707 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 6.3523 -1.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 6.5596 0.2457 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0772 5.0799 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 4.6561 2.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 4.8545 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 4.1450 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5925 7.6878 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7976 7.6690 0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 8.7323 1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 13 1 0 3 2 2 0 4 5 2 0 4 3 1 0 5 6 1 0 6 2 1 0 7 8 2 0 7 4 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 7 1 0 13 14 2 0 16 15 1 6 15 13 1 0 16 17 1 0 17 23 1 6 18 17 1 0 19 18 1 0 19 16 1 0 20 19 2 0 21 18 1 0 21 22 1 0 21 26 1 1 22 24 1 0 22 23 1 0 25 22 1 0 26 27 2 0 26 28 1 0 M END
6,196
0.965829
-1.419367
0.410176
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-1.161926
5.420508
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4,211
C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
RDKit 3D 20 21 0 0 1 0 0 0 0 0999 V2000 0.1081 -0.7868 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 -0.8807 0.7117 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1193 -2.2794 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 -2.5924 -1.2223 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4687 -1.4693 -2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 -1.6774 -2.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 -0.0578 -1.7148 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2387 0.2048 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 0.9811 -2.6664 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1360 2.4121 -2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 3.4229 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 3.2746 -4.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 3.7356 -4.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 3.2905 -5.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 4.7532 -3.9383 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 5.3471 -2.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 6.1951 -2.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 4.8764 -2.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 0.9885 -2.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 -3.9726 -1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 7 1 0 5 4 1 0 6 5 2 0 7 8 1 1 8 2 1 0 9 19 1 1 9 10 1 0 9 7 1 0 11 18 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 15 1 0 14 13 2 0 15 16 1 0 16 17 2 0 18 16 1 0 4 20 1 6 M END
6,197
0.467593
-2.485092
2.146189
-6.862711
-0.868043
5.994668
-25,609.738737
4,214
O=Cc1ccc2ccccc2c1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4397 0.7320 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -0.6834 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -1.3882 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 -0.7110 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 -1.4029 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 -0.7194 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 0.7031 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 1.4000 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 0.7227 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.4178 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 -1.4728 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7923 -0.9664 -0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 5 1 0 4 3 2 0 6 11 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 9 1 0 9 4 1 0 10 9 2 0 10 1 1 0 12 11 2 0 M END
6,201
3.852476
-0.051589
0.03456
-6.247734
-1.880307
4.367427
-13,584.422323
4,215
CCSCC[C@H](N)C(=O)O
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 6.1234 -1.4610 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 -0.6128 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 0.2098 0.1331 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6215 1.2720 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8767 2.4675 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1056 3.3062 0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4406 2.6021 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5929 1.4010 -0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4315 3.4536 -0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 4.6681 -0.4551 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 5 6 1 0 5 4 1 0 7 8 2 0 7 6 1 0 9 7 1 0 6 10 1 6 M END
6,205
-1.843145
3.842649
-0.650799
-5.872217
0.133336
6.005553
-22,853.903138
4,216
CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.7571 -1.8649 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 -1.5809 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -1.4979 0.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 -1.4036 1.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 -1.4777 0.9844 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6168 -1.2996 1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 -1.3677 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7185 -1.5897 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0920 -1.5297 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1272 -1.2761 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8836 -1.1744 2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2318 -1.1126 2.9588 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3516 -1.2131 2.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9949 -0.8880 4.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 0 5 6 2 0 7 6 1 0 7 11 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 11 1 0 10 12 1 0 12 14 1 0 13 12 2 0 M CHG 2 12 1 14 -1 M END
6,206
-1.62468
-0.562246
-3.061469
-6.538896
-2.859917
3.678979
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4,218
COc1ccc(C=O)o1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 2.4397 -1.6727 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -0.2437 0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 0.3392 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 1.6757 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 1.7310 2.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 0.4449 3.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 -0.4245 2.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 -0.1352 4.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4442 0.5157 5.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 6 8 1 0 7 6 1 0 8 9 2 0 M END
6,208
-2.199445
-1.566473
-3.605449
-5.945688
-1.341521
4.604166
-12,459.394297
4,221
ClC(Cl)Cl
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9459 0.0059 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 1.4823 -0.9163 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -1.4708 -0.9160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 0.0059 -0.0637 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 1 1 0 3 1 1 0 M END
6,212
-0.425222
0.00016
1.202627
-8.596077
-1.355127
7.24095
-38,620.550543
4,222
CS(C)(=O)=O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0345 0.0378 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 -0.0336 0.0082 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -1.3160 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 0.3493 -1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 1.2833 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 2 5 1 0 4 2 2 0 M END
6,213
-2.659215
2.853622
2.450279
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1.613635
9.491331
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