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
179
CC(=O)[C@H](N)C(=O)O
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 3.6287 -0.7723 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 -0.4926 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 -1.1575 0.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 0.6919 1.0370 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8160 0.3474 2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 0.7362 3.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -0.3403 2.8403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 1.3042 0.7581 N 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 7 1 0 5 6 2 0 4 8 1 1 M END
219
0.902235
0.661427
-3.409067
-7.080402
-1.393223
5.687179
-11,893.125727
180
CCO[PH]([S])(OCC)Oc1ccc(N)cc1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.6465 3.1891 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 2.0573 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 2.4918 2.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 1.5772 2.5254 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 2.3162 3.9835 S 0 0 0 0 0 1 0 0 0 0 0 0 4.1386 0.1443 2.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -0.9365 3.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 -1.7208 2.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6435 1.2678 1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5319 2.1497 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6951 1.6023 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5902 2.4136 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3398 3.7865 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1619 4.3179 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 3.5081 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2135 4.5934 -1.6266 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 4 5 1 0 6 7 1 0 8 7 1 0 9 4 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 14 1 0 14 15 2 0 15 10 1 0 16 13 1 0 M RAD 1 5 2 M END
220
0.23192
-0.981744
-2.797385
-5.398739
-0.076192
5.322547
-38,388.080352
185
N[C@@H](O)P
RDKit 3D 4 3 0 0 1 0 0 0 0 0999 V2000 1.2310 -0.0633 -0.2515 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6419 1.0338 -1.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9588 -1.2805 -0.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 0.0959 0.0157 P 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 2 1 6 3 1 1 0 M END
226
-0.830911
1.018722
-0.177983
-6.639578
0.631304
7.270882
-13,959.670341
186
Nc1ccccc1C(=O)O
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5213 -1.1157 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 -0.0413 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 1.1779 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 1.3827 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 0.3076 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -0.9250 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 0.4889 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 1.3618 -0.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 -0.3835 0.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 2.5993 -0.7921 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 10 4 1 0 M END
227
-3.523024
-0.643102
0.620678
-5.752487
-1.19458
4.557907
-12,957.285991
187
O[C@@H]1[C@H](O)[C@H](O)OC[C@H]1O
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 0.8089 1.1688 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 1.3029 0.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4268 0.0227 -0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7010 -1.2274 0.1995 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7834 -1.2063 -0.1986 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3564 -0.0022 0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 -2.2953 0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -1.3155 1.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 0.0790 0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 2.4298 -0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 3 9 1 1 3 4 1 0 4 8 1 1 5 4 1 0 5 7 1 1 5 6 1 0 2 10 1 6 M END
229
-0.87491
0.152269
0.813391
-7.202854
1.327916
8.530769
-15,581.910845
188
O=C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 0.3482 0.3567 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 1.0091 -1.4593 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4615 0.4791 -2.4345 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4755 -1.0429 -2.7840 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1594 -1.4886 -3.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -1.4693 -4.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 -1.2874 -3.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 1.2251 -3.6401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 0.9960 -2.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -0.9477 -0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -1.9612 1.0273 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 -2.1096 1.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -1.4502 1.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -3.2699 0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 4 7 1 6 3 8 1 6 2 9 1 6 10 1 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 11 1 0 M END
230
-3.24512
-0.568186
2.541914
-6.808289
-1.039475
5.768814
-31,029.74086
189
CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O
RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 16.4075 3.1908 3.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9503 3.1671 3.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9417 2.6596 2.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8314 3.4984 1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3806 4.9560 1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9645 5.1890 2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9462 4.3248 2.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5526 4.6534 2.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2521 3.9965 3.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0381 4.6585 5.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8033 4.0241 6.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8720 4.3264 7.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0635 4.8777 7.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1088 5.1525 8.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5069 6.6073 8.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7440 7.0728 8.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1485 8.5217 8.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8107 9.0531 6.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8619 9.1856 5.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3153 7.9054 5.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1727 7.7682 4.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2219 6.9135 4.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 5 1 0 4 3 1 0 5 6 1 0 7 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 13 12 2 0 13 14 1 0 14 15 1 0 16 17 1 0 16 15 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 20 1 0 M END
231
3.275059
2.416331
2.127031
-5.888544
0.016327
5.904871
-25,355.230162
191
[O][As]([O])[O]
RDKit 3D 5 3 0 0 0 0 0 0 0 0999 V2000 1.1283 -0.1045 -0.0503 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0481 -0.0313 0.0268 As 0 0 0 0 0 3 0 0 0 0 0 0 3.4679 -0.6835 1.5221 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2824 -1.0479 -1.3157 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4506 1.5893 -0.1958 O 0 0 0 0 0 1 0 0 0 0 0 0 2 3 1 0 4 2 1 0 5 2 1 0 M RAD 4 1 2 3 2 4 2 5 2 M END
233
-1.092837
-0.505819
-0.676954
4.859953
11.502252
6.642299
-69,035.495269
192
[O][As](O)O
RDKit 3D 5 3 0 0 0 0 0 0 0 0999 V2000 1.1901 -0.1938 -0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9311 0.1108 -0.4797 As 0 0 0 0 0 3 0 0 0 0 0 0 3.6899 0.5621 -1.8347 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9883 1.3006 0.8392 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4848 -1.4167 0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 5 1 0 3 2 1 0 M RAD 2 3 2 4 2 M END
234
-1.697707
1.150573
2.881025
-8.108993
-1.102061
7.006932
-69,070.910161
193
NC(=O)C[C@H](N)C(=O)O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 0.9435 -0.2556 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 1.1275 -1.1448 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6549 1.3748 -2.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 1.4936 -3.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 1.4474 -3.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 1.2273 -0.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -0.2786 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 0.4983 -0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 -1.2108 0.4949 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 6 1 6 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 7 9 1 0 8 7 2 0 M END
236
1.114496
-3.651518
5.089436
-6.737539
-0.157826
6.579713
-13,400.002985
194
CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
RDKit 3D 28 30 0 0 1 0 0 0 0 0999 V2000 8.7602 -2.2914 4.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3723 -2.2856 3.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 -0.9790 3.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.0812 4.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 1.0812 3.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5654 -0.3713 1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6928 0.1525 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 -0.9259 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 -1.4778 0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5390 -0.4183 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 -2.6333 -0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 -3.4621 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 -3.5434 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 -2.7812 -1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 -2.9196 -2.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4874 -3.8158 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 -4.5338 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 -4.4289 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 -5.1485 0.9919 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 -5.0857 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -4.2928 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -4.4229 1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -5.2108 3.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 -5.9179 3.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -5.8765 2.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 -6.8922 5.0134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 -2.2452 -3.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -1.3347 -4.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 5 4 1 0 6 3 1 0 7 6 1 0 8 9 1 0 8 7 1 0 9 10 1 6 11 12 1 0 11 9 1 0 12 21 2 0 13 18 2 0 13 12 1 0 14 13 1 0 15 16 1 0 15 14 2 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 25 1 0 21 20 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 26 1 0 25 24 2 0 27 15 1 0 28 27 1 0 M END
237
3.137747
4.976016
-2.71342
-5.200096
-1.76874
3.431356
-43,380.005356
195
NCCC(=O)O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9991 0.0752 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 1.3692 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 2.5193 0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 0.0334 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 -0.9821 -0.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 1.1906 0.4052 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 1 1 0 2 3 1 0 4 6 1 0 5 4 2 0 M END
239
-5.510415
3.743002
0.094237
-6.726654
0.731986
7.458641
-8,809.421841
196
O=Cc1ccccc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.4024 -0.0654 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 1.1765 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 1.2376 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 0.0587 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -1.1863 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 -1.2463 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 0.1303 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 -0.8332 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 2 0 M END
240
-2.927803
1.517773
0.168788
-6.944345
-1.711596
5.232749
-9,403.532972
197
c1ccccc1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.7610 1.1706 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 1.2463 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 0.0765 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -1.1692 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 -1.2449 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3926 -0.0751 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 4 2 0 4 5 1 0 6 1 1 0 6 5 2 0 M END
241
-0.000002
-0.000041
0.000762
-6.702164
0.097961
6.800125
-6,319.808266
198
[O]C(=O)c1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4132 -0.0779 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 1.1651 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 1.2345 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 0.0729 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -1.1656 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -1.2454 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 0.1566 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 -0.9511 -0.1191 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4197 1.3215 -0.2043 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 8 1 0 7 4 1 0 9 7 2 0 M RAD 1 8 2 M END
242
-7.939706
-0.42682
0.317483
-0.661237
3.766056
4.427292
-11,435.691965
199
O=C(O)c1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4232 -0.0906 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 1.1715 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 1.2856 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 0.1368 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -1.1260 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -1.2388 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 0.1949 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 -0.6812 -0.6496 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 1.3106 0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 4 1 0 7 9 1 0 8 7 2 0 M END
243
-4.241171
1.641057
1.471665
-7.200132
-1.371454
5.828679
-11,450.838598
201
CC(=O)N[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)O[C@@H]1O
RDKit 3D 26 27 0 0 1 0 0 0 0 0999 V2000 0.3156 0.1275 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 -0.0566 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -0.2124 2.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -0.0675 0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 -0.0769 1.1482 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8630 -1.3133 0.5709 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9894 -1.1624 -0.9570 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6227 0.1886 -1.3549 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9161 1.2668 -0.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 1.2275 0.7008 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0533 1.4639 1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1555 0.2481 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6436 1.5648 -1.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 -2.2496 -1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -2.8099 -2.6769 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3004 -3.8153 -3.2032 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3102 -5.1365 -2.3904 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8751 -5.6356 -2.1078 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0649 -4.5064 -1.4877 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9954 -3.4372 -2.4725 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -4.7986 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 -3.6013 -0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -6.1166 -3.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 -6.1411 -3.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5721 -3.2062 -3.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -2.5183 0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 5 4 1 6 4 2 1 0 6 26 1 6 6 5 1 0 7 6 1 0 8 12 1 1 8 7 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 1 1 13 12 1 0 7 14 1 1 15 20 1 0 15 14 1 1 16 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 21 1 6 20 19 1 0 21 22 1 0 18 23 1 6 17 24 1 6 16 25 1 1 M END
245
-3.910835
0.218497
-1.759319
-6.993326
0.220412
7.213738
-38,930.737017
202
C[C@H](O)[C@H](O)C1=Nc2c([nH]c(N)nc2=O)NC1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.9665 -2.4082 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 -1.3500 1.5043 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2298 0.0112 1.3467 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7353 -0.1087 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 0.1479 0.3517 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7923 0.0707 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4512 -0.0348 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7704 -0.1053 2.7451 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 -0.5858 2.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8329 -0.0101 1.5861 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5171 0.1525 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9609 0.2257 -0.7767 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5472 0.2443 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0151 0.3808 -1.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8898 0.2710 0.5298 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 0.5929 0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -1.1039 1.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 4 1 0 3 2 1 0 4 9 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 10 1 0 7 8 1 0 9 8 1 0 11 15 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 6 1 0 14 13 2 0 3 16 1 6 17 2 1 0 M END
252
6.557919
-2.309069
8.424451
-5.684458
-1.183695
4.500763
-23,134.772314
203
O=C(O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.0879 2.3748 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 1.3772 0.5355 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0687 0.1124 0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3601 0.2740 0.7795 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1627 1.3867 2.2452 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 0.7842 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 0.8464 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8072 1.3378 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2447 1.4146 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2307 1.9105 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9370 2.2197 -2.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5276 1.9928 -0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -0.9735 0.7681 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 -0.5444 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -1.2232 2.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 0.8035 1.2847 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 16 1 0 2 1 1 1 3 2 1 0 3 13 1 1 3 4 1 0 4 5 1 0 6 7 1 0 4 6 1 6 8 9 1 0 8 7 1 0 10 12 1 0 10 9 1 0 11 10 2 0 13 14 1 0 14 15 2 0 16 14 1 0 M END
253
-1.883325
1.15271
0.821208
-6.413723
0.182316
6.59604
-30,588.196871
206
[H]/N=C(/N)N(C)CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@H]1C(=O)O
RDKit 3D 31 32 0 0 1 0 0 0 0 0999 V2000 1.2772 -2.8758 -2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -3.0183 -0.9112 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 -3.6071 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9023 -2.6229 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -3.2765 2.2874 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5125 -2.2662 3.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 -1.8218 2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.5519 1.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 -0.5477 2.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3433 0.0096 1.8110 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9533 1.0703 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 2.3765 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 2.8996 2.3618 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7322 1.8552 3.3285 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3008 0.6407 2.8291 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5980 -0.2705 4.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9804 -1.4043 3.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4264 0.2994 5.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8543 3.6619 2.2396 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7846 3.4193 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9623 4.0930 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1719 5.0614 2.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 5.3152 3.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0982 4.6513 3.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2300 4.8278 4.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3206 5.7875 2.2983 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -3.9024 3.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 -2.1085 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -1.1218 -1.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 -2.3275 0.3401 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 -0.9535 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 28 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 27 1 1 7 9 1 0 7 6 1 0 8 7 2 0 10 9 1 1 10 15 1 0 11 12 2 0 11 10 1 0 12 13 1 0 13 14 1 0 15 14 1 0 15 16 1 1 16 18 1 0 17 16 2 0 13 19 1 6 19 24 1 0 20 19 1 0 21 20 2 0 21 22 1 0 22 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 28 30 1 0 29 28 2 0 31 29 1 0 M END
258
3.826422
2.108965
-3.316285
-5.668132
-1.292541
4.375591
-40,207.308095
207
[Br]
RDKit 3D 1 0 0 0 0 0 0 0 0 0999 V2000 1.0604 0.0090 -0.0792 Br 0 0 0 0 0 15 0 0 0 0 0 0 M END
259
0
0
0
-0.051702
11.670963
11.722665
-70,040.979304
208
Br
RDKit 3D 1 0 0 0 0 0 0 0 0 0999 V2000 1.0110 0.0348 0.0900 Br 0 0 0 0 0 0 0 0 0 0 0 0 M END
260
1.107538
0
-0
-8.375664
-0.282998
8.092666
-70,055.21627
211
CCCCO
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.4085 0.3254 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 0.0082 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1169 -0.8098 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -1.1213 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 -1.9325 2.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END
263
-0.849896
1.494898
-0.043345
-7.07496
2.10344
9.1784
-6,358.25918
212
CCCC(=O)O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0487 -0.8134 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 -0.2382 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 1.1901 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 1.7786 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 1.2135 -1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 3.0432 -1.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 4 1 0 M END
264
-4.070585
0.496756
0.527239
-7.368843
0.323815
7.692659
-8,372.969854
213
CCCC(=O)OP(=O)(O)O
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.1019 -0.1360 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 -0.1513 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 -1.5296 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 -1.5348 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5976 -1.5144 0.6888 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 -1.5417 -1.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 -1.1292 -2.1059 P 0 0 0 0 0 0 0 0 0 0 0 0 6.6174 0.3215 -2.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4844 -1.9475 -1.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4932 -1.9667 -3.4686 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 2 0 6 4 1 0 7 6 1 0 7 9 1 0 8 7 2 0 10 7 1 0 M END
266
-3.197265
-3.482409
1.392097
-8.236886
-0.906139
7.330747
-23,821.403504
216
Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@@](=O)(O)O[C@@H]2[C@@H]1O
RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 -0.7066 -1.6737 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 -0.6825 -0.3234 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0732 0.7293 0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1109 1.5204 -0.4025 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2290 0.4013 -0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5744 -0.8518 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 0.3060 -1.4566 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4937 0.2380 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -0.0147 -2.5435 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -0.1462 -3.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 0.0418 -2.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 -0.0190 -3.3501 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 -0.2929 -4.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -0.5002 -5.4029 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -0.4278 -4.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 -0.6350 -5.5485 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 2.0693 -1.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3748 1.1918 -0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 0.2700 0.4111 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.9028 0.5615 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -1.2486 0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 0.4792 2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 2 3 1 0 2 1 1 1 4 5 1 0 4 3 1 0 5 6 1 0 7 8 1 0 5 7 1 6 9 8 2 0 10 11 2 0 10 9 1 0 11 7 1 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 10 1 0 16 15 1 0 4 17 1 6 3 18 1 6 18 19 1 0 19 20 2 0 19 22 1 0 21 1 1 0 21 19 1 0 M END
274
5.539003
-0.98602
2.077603
-6.370185
-0.960562
5.409623
-39,587.351099
217
NC([O])=O
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9673 -0.0774 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 -0.4140 1.0058 O 0 0 0 0 0 1 0 0 0 0 0 0 0.2378 0.3309 -1.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 -0.0352 -0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 4 1 2 0 M RAD 1 2 2 M END
276
-1.818168
1.017517
-2.935888
0.40545
7.572928
7.167479
-6,654.328399
219
NC(=O)OP(=O)(O)O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.3021 0.0319 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 0.0628 0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -0.8067 -1.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 0.8407 -0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 1.8988 0.4235 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 2.9877 -0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 2.2613 1.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 0.9144 1.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 1 1 0 4 5 1 0 5 8 1 0 5 7 1 0 6 5 2 0 M END
278
-0.949171
-4.593196
-2.30565
-8.24505
0.31021
8.555259
-22,118.698281
220
NC(=O)N[C@@H](CC(=O)O)C(=O)O
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 1.4817 0.1393 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 0.6596 0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1770 1.9627 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 2.4901 0.8574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 2.4451 2.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.8345 0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 0.8384 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 0.9605 2.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 0.6770 0.5187 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.9796 -1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 0.6684 -2.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 2.0886 -1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 5 1 0 4 3 2 0 6 2 1 0 6 7 1 0 7 8 2 0 9 7 1 0 10 1 1 0 11 10 2 0 12 10 1 0 M END
279
-3.192109
-2.739139
0.406821
-7.45592
-0.495247
6.960672
-18,531.639891
221
O=C=O
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 1.0228 0.0667 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 0.0667 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 0.0667 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 2 0 M END
280
0.000011
0
0
-10.068212
0.81362
10.881833
-5,131.534384
222
[C]=O
RDKit 3D 2 1 0 0 0 0 0 0 0 0999 V2000 1.0671 0.0595 0.0047 C 0 0 0 0 0 2 0 0 0 0 0 0 2.2051 0.0595 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 M RAD 1 1 3 M END
281
0.059863
0
-0
-10.10903
-0.593208
9.515821
-3,083.307159
225
NOCC([O])=O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.2149 0.2604 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 1.6285 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 2.1524 0.9011 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3516 2.0008 -0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -0.2101 0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 -1.4514 -0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 4 2 2 0 6 5 1 0 M RAD 1 3 2 M END
285
3.25037
-6.178586
-0.344547
-0.234018
5.534796
5.768814
-9,768.942893
229
Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1
RDKit 3D 25 26 0 0 1 0 0 0 0 0999 V2000 2.7678 -0.2973 -1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 -1.4300 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -1.4618 -1.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -0.2923 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -0.3921 -0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 0.8345 -1.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 0.8413 -2.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 2.0147 -2.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 -2.6552 -0.6145 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7863 -3.3157 -1.6286 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6185 -4.8112 -1.2769 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8905 -4.8732 -1.0077 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1612 -3.6506 -0.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -6.0256 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 -7.1942 -1.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 -8.6061 -0.3783 P 0 0 1 0 0 0 0 0 0 0 0 0 3.1732 -8.6656 0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 -9.1121 0.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -9.5204 -1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -9.9575 -2.4906 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -9.8652 -1.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 -9.0763 -3.8111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -11.3879 -3.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 -5.1923 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -3.0519 -2.9826 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 9 3 1 6 4 3 1 0 4 5 2 0 6 4 1 0 7 1 1 0 7 6 2 0 8 7 1 0 9 13 1 0 10 11 1 0 10 9 1 0 11 12 1 0 11 24 1 1 12 13 1 0 12 14 1 1 15 16 1 0 15 14 1 0 16 19 1 0 16 17 2 0 16 18 1 1 20 19 1 0 20 21 2 0 22 20 1 0 23 20 1 0 10 25 1 6 M END
290
5.663313
-0.701278
-4.302643
-6.359301
-1.031311
5.327989
-55,145.416462
231
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 0.6300 0.4725 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 -0.3767 -1.8951 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9818 0.1512 -3.1881 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4482 -0.2870 -3.3736 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6275 -1.7834 -3.0983 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0356 -2.0942 -1.7227 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6352 -1.7763 -1.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 -3.4600 -1.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -3.8833 -0.1658 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0459 -5.2424 -0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9750 -6.2929 -0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -6.4249 0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8924 -5.1123 0.3080 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9745 -3.9634 0.7536 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6079 -4.1003 2.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -5.2411 1.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7081 -6.7835 1.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 -5.3063 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -6.5673 -1.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -2.5364 -4.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 0.0546 -4.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 1.5764 -3.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 0.9827 -0.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 2 7 1 0 2 1 1 1 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 8 1 6 7 6 1 0 9 8 1 6 9 14 1 0 10 9 1 0 11 10 1 0 11 12 1 0 12 13 1 0 12 17 1 1 13 14 1 0 13 16 1 1 14 15 1 1 18 19 1 0 10 18 1 6 5 20 1 6 4 21 1 6 3 22 1 1 M END
294
-1.646051
-0.509712
-0.466242
-6.990605
1.227233
8.217838
-35,317.209615
232
Nc1nc(=O)c2ncn([C@@H]3O[C@H]4CO[P@](=O)(O)O[C@@H]4[C@@H]3O)c2[nH]1
RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 -0.6339 -1.3890 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -0.5779 -0.1444 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1845 0.9040 0.2026 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3518 1.4847 -0.5924 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4115 0.3623 -0.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6848 -0.8324 0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 0.1067 -1.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 0.0381 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3836 -0.4052 -2.2615 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 -0.6770 -3.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -0.3711 -2.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -0.5720 -3.3938 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 -1.0647 -4.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 -1.4042 -5.2298 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5305 -1.2013 -4.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 -1.4607 -5.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -1.1371 -5.4114 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 1.6092 -1.9636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 1.4326 -0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 0.6887 0.6360 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.5485 1.1740 2.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 -0.8829 0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 0.8723 -0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 2 3 1 0 2 1 1 1 4 5 1 0 4 3 1 0 5 6 1 0 7 8 1 0 5 7 1 6 9 8 2 0 10 11 2 0 10 9 1 0 11 7 1 0 12 11 1 0 13 12 1 0 14 13 2 0 14 15 1 0 15 10 1 0 16 15 2 0 17 13 1 0 4 18 1 6 3 19 1 6 19 20 1 0 20 23 1 6 20 21 2 0 22 20 1 0 22 1 1 0 M END
295
-9.196042
2.765543
5.168435
-5.902149
-0.242181
5.659968
-41,633.655875
235
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 0.1914 1.5067 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 1.6984 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 0.5840 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 -0.7136 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -0.8889 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 0.2143 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 -0.0149 -0.5884 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9408 -0.6171 0.8418 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3682 0.3136 1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -0.1820 3.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 -0.8293 1.1447 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 -1.8307 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 -2.4907 -0.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 -2.0940 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 -2.4903 2.8728 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5680 -0.6943 0.7836 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 1.2111 -0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 0.7829 -1.9811 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 1.9392 -2.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 -0.2188 -2.1953 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 8 1 0 8 11 1 0 8 9 1 1 9 10 1 0 12 14 1 0 12 11 1 0 13 12 2 0 14 15 1 0 16 14 1 0 7 17 1 1 18 3 1 0 19 18 1 0 20 18 2 0 M CHG 2 18 1 19 -1 M END
298
-3.377488
0.629321
3.629182
-7.31442
-2.429977
4.884444
-49,859.389444
236
O=C1[C@]2(Cl)[C@@]3(Cl)[C@]4(Cl)C(Cl)(Cl)[C@@]5(Cl)[C@](Cl)([C@]1(Cl)[C@]53Cl)[C@]24Cl
RDKit 3D 21 25 0 0 1 0 0 0 0 0999 V2000 -1.4284 -1.5145 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -2.3766 0.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 -1.1316 -0.9024 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6877 0.4401 -1.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8509 0.8997 0.5353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8760 -0.4738 1.3069 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6850 -0.4308 1.0941 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8482 -0.8907 -0.4515 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8739 0.4895 -1.2092 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4502 1.5493 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 1.1389 0.9716 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9181 2.0711 2.4326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 3.2140 -0.8003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 1.3526 -0.0200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 0.4955 -2.8568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 -2.1218 -0.7884 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 -1.2126 2.2663 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -0.5247 2.9349 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 2.0910 0.8805 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 1.1821 -2.1744 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -2.0926 -2.3296 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 3 21 1 6 3 8 1 0 3 1 1 0 4 20 1 6 4 3 1 0 4 5 1 0 5 19 1 6 5 11 1 0 5 6 1 0 6 18 1 1 7 6 1 0 7 17 1 1 8 16 1 1 8 7 1 0 9 15 1 6 9 4 1 0 9 8 1 0 9 10 1 0 10 14 1 0 10 11 1 0 11 7 1 0 11 12 1 1 13 10 1 0 M END
299
0.729083
0.777199
-0.153635
-7.918513
-2.484399
5.434114
-137,638.465607
237
O=C(O)CCl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9680 -0.0893 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 -1.4830 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4829 -1.5683 1.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -2.5562 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 -0.0555 -1.0463 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 5 1 1 0 M END
300
1.515742
1.64363
-1.164037
-7.845042
-0.228576
7.616467
-18,739.506353
238
Oc1ccc(O)c(Cl)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3961 -0.0738 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 1.1616 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.2588 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 0.0727 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7559 -1.1714 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 -1.2477 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 -2.4398 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.1483 -0.0517 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 2.4510 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 6 1 1 0 8 4 1 0 9 3 1 0 M END
301
-1.770558
0.018133
-0.074945
-5.703506
-0.419055
5.284451
-22,919.358191
240
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 15.3883 -13.0227 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1191 -13.7040 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1447 -13.7881 2.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8236 -13.0548 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5882 -11.5813 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2465 -11.0657 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8900 -9.5886 0.8158 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7582 -9.3645 2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8314 -8.5284 0.1904 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3445 -7.0697 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7955 -6.1791 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7019 -7.1049 -1.5221 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0682 -8.5149 -1.3593 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1029 -9.5198 -1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -9.2040 -3.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0172 -7.7624 -3.5732 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0630 -6.7052 -2.9594 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7326 -5.3217 -2.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4488 -5.0431 -4.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7429 -5.9568 -5.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4017 -7.4460 -5.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6700 -8.2773 -5.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3497 -7.8775 -6.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7142 -6.3919 -6.7550 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4595 -5.5462 -6.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3764 -6.0031 -7.9567 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2486 -7.7980 -6.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 -8.6518 -2.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 4 2 1 0 6 7 1 0 6 5 1 0 7 8 1 1 9 10 1 6 9 7 1 0 11 10 1 0 12 13 1 0 12 11 1 6 13 28 1 6 13 9 1 0 14 13 1 0 15 14 1 0 16 15 1 6 16 17 1 0 17 12 1 0 17 18 1 1 19 18 1 0 20 21 1 0 20 19 2 0 21 27 1 6 21 16 1 0 22 21 1 0 23 22 1 0 24 23 1 0 24 25 1 0 25 20 1 0 24 26 1 6 M END
304
-1.636362
-0.817304
0.291677
-6.147052
0.756477
6.903528
-30,798.06405
243
OC/C=C/c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6500 -0.0460 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 1.1602 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 1.1919 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 0.0158 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -1.1878 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 -1.2214 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 -0.0114 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 1.0170 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9558 0.8831 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 1.7242 -0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 7 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 8 9 1 0 10 9 1 0 M END
308
-1.488963
-1.051254
-0.410355
-6.068139
-1.001379
5.06676
-11,542.298201
246
O=C(O)CC(O)(CC(=O)O)C(=O)O
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 1.1996 -0.0707 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -0.2595 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 -0.6122 1.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 -0.0643 1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 0.2955 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 0.3196 -1.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 1.3014 -2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 1.1898 -3.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1027 2.3235 -3.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 1.7022 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 2.6256 -0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 1.8041 0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 -0.6573 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 2 0 5 1 1 0 5 10 1 0 5 13 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 12 1 0 11 10 2 0 M END
311
-0.73369
-1.796707
-2.992937
-7.322584
-0.6694
6.653184
-20,681.913113
248
Cl
RDKit 3D 1 0 0 0 0 0 0 0 0 0999 V2000 0.9212 0.0055 -0.0123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 M END
313
1.468148
0
-0
-9.020574
0.274835
9.295409
-12,538.889117
249
Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1
RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 2.0539 -4.2045 -4.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -3.8745 -3.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 -3.1836 -3.4096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -2.7702 -4.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 -2.1692 -4.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 -3.0743 -5.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 -3.7559 -5.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 -3.9955 -6.7756 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 -2.7239 -2.2177 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1066 -3.2220 -2.1745 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1884 -3.9097 -0.7935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7452 -4.3829 -0.6113 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0055 -3.2184 -1.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -4.7361 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -5.2408 0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -5.4523 2.0701 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -5.9022 1.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -4.0627 2.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 -6.4010 2.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 -3.0279 0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 -4.1732 -3.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 9 3 1 6 4 3 1 0 5 4 2 0 6 7 2 0 6 4 1 0 7 1 1 0 8 7 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 11 20 1 1 12 14 1 1 13 12 1 0 15 14 1 0 15 16 1 0 16 18 1 0 16 19 1 0 17 16 2 0 10 21 1 6 M END
314
3.215436
-0.713239
1.695342
-6.351137
-0.930629
5.420508
-39,697.346367
250
OC[C@@H]1O[C@@H](n2cnc3c2NC=NC[C@@H]3O)[C@@H](O)[C@@H]1O
RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 1.8576 1.2379 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 2.1692 -0.5710 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8932 2.9040 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 2.4392 -2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 1.1994 -2.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 0.1148 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 0.0518 -0.3569 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 3.4669 -2.9382 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 4.4994 -2.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 4.1989 -1.9614 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 3.5574 -3.7226 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0335 3.8535 -2.9363 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0708 3.3596 -3.9509 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4126 2.0435 -4.4004 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9814 2.3188 -4.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7915 1.5011 -5.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4949 2.4299 -6.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 4.3432 -4.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1627 3.0681 -1.7698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 1.4289 -1.1911 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 1 0 6 7 2 0 7 1 1 0 8 9 1 0 8 4 1 0 9 10 2 0 10 3 1 0 11 8 1 1 11 12 1 0 12 19 1 1 13 12 1 0 14 13 1 0 15 14 1 0 15 11 1 0 14 16 1 6 17 16 1 0 13 18 1 6 2 20 1 6 M END
320
5.021884
-0.862353
-2.891734
-5.572892
-0.100682
5.47221
-27,860.343824
251
O=C(O)/C=C/c1ccc(O)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.2444 1.1725 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 1.2104 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 0.0576 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -1.1278 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 -1.1504 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -0.0018 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 0.0290 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 -0.9637 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.7146 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1873 0.3425 -0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 -1.7810 -1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 0.0203 0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 12 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 11 9 1 0 M END
322
5.409293
-0.837804
0.302967
-6.108956
-1.733365
4.375591
-15,603.879513
252
O=c1ccc2ccccc2o1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.4300 0.7236 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -0.6796 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -1.3833 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -0.6739 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 0.7345 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 1.4212 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 1.3814 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 0.6542 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -0.8057 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 -1.5327 -0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 -1.3984 -0.0557 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 8 7 2 0 9 11 1 0 9 8 1 0 10 9 2 0 11 4 1 0 M END
323
3.542028
3.263335
0.108392
-6.495358
-1.877586
4.617772
-13,524.705006
254
CC(C)c1ccc(C=O)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 3.6025 -0.4768 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 0.1132 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 -0.9695 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 1.3057 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 2.5723 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 3.6700 1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 3.5232 2.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 2.2588 2.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 1.1700 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2911 4.6893 3.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 4.6593 4.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 4 9 2 0 5 4 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 9 8 1 0 10 11 2 0 M END
326
-2.149826
-1.792421
-2.624432
-6.832779
-1.591866
5.240913
-12,612.994966
256
O=C(O)[C@@H](O)c1ccc(O)cc1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -0.2762 1.0801 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 1.2031 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 0.1914 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -0.9392 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 -1.0512 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 -0.0485 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 -0.1909 -0.3881 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1349 0.9983 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1492 1.1577 1.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 1.8564 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 -0.2445 -1.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 0.2533 -0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 12 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 1 0 8 9 2 0 10 8 1 0 7 11 1 6 M END
328
3.508125
-1.056423
-3.911279
-6.443656
-0.582324
5.861332
-16,613.954161
258
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]12C)[C@]1(C)CC[C@H](O)C[C@H]1CC3
RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 1.5361 3.9943 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 4.4388 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 4.3865 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 3.5973 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3455 4.0701 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5327 3.2476 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9358 3.6278 0.1432 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2940 5.0650 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0677 3.4006 1.6717 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4953 2.0664 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9873 2.0145 3.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4708 2.4792 3.5485 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5124 3.4935 2.3343 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6788 3.1383 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8150 1.6463 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9579 0.8267 2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4013 1.2723 3.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5927 0.5828 4.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6183 -0.5572 4.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4960 -1.3472 3.5017 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8156 -0.4463 2.2721 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4775 -1.2815 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2194 -2.6315 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9977 -3.4851 2.2115 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2742 -2.6725 3.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6869 -4.0641 2.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3058 -0.0135 2.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7490 4.9151 2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 4 5 1 0 6 5 1 0 6 7 1 0 7 9 1 0 7 8 1 1 9 10 1 6 9 13 1 0 10 11 1 0 12 11 1 6 13 28 1 1 13 12 1 0 14 13 1 0 15 14 1 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 19 18 1 0 20 19 1 1 21 27 1 6 21 16 1 0 21 20 1 0 22 21 1 0 23 22 1 0 23 24 1 0 24 26 1 1 24 25 1 0 25 20 1 0 M END
330
0.314598
1.896069
-0.040783
-5.964736
0.770082
6.734818
-30,798.126648
259
C[C@H](N)C[C@H](N)CC(=O)O
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 1.0412 0.7489 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 0.5112 -0.0722 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8939 -0.8556 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -2.0994 0.0616 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7086 -3.3985 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -3.4823 -2.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 -3.2776 -2.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 -3.8021 -3.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 -2.0945 1.4031 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 1.6449 -0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 3 4 1 0 4 9 1 1 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 10 2 1 0 M END
331
4.351612
-2.483767
0.69525
-6.14161
0.106124
6.247734
-13,524.354843
261
Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)[nH]c(=O)[nH]c1=O
RDKit 3D 23 23 0 0 1 0 0 0 0 0999 V2000 2.1149 2.2798 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 1.5771 -0.4359 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2178 0.5840 -1.5611 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2833 -0.4951 -1.2874 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0065 -1.3665 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 -2.4203 -0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -3.6902 0.8769 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -4.4974 0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -4.4976 0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 -2.9979 2.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 -1.3000 -2.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -0.0423 -1.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 0.9233 0.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 3.2317 1.1652 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 4.0779 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 4.7763 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 5.6258 2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3446 6.2569 1.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 5.6916 3.4532 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 5.0789 4.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 5.2031 5.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 4.2717 3.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 4.7165 -0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 2 1 1 0 2 13 1 1 3 4 1 0 3 2 1 0 4 5 1 0 6 5 1 0 6 7 1 0 7 10 1 0 8 7 2 0 9 7 1 0 4 11 1 6 3 12 1 1 14 15 1 0 15 22 1 0 16 15 2 0 16 17 1 0 17 19 1 0 18 17 2 0 19 20 1 0 20 21 2 0 22 20 1 0 23 16 1 0 M END
333
-0.488894
-1.689138
-1.204215
-5.526632
-0.473478
5.053154
-43,283.803968
263
Cc1ccccc1O
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.9299 -0.0578 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 -0.0210 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 1.1765 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 1.2006 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.0005 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 -1.2134 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -1.2210 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -2.3861 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 7 2 1 0 M END
335
0.808905
-0.82409
-0.070065
-5.820515
0.179595
6.00011
-9,436.460209
265
CC(=O)[C@H](O)[C@H](O)CO
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 0.8770 0.4791 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 0.3833 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1024 1.2583 0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 -0.8583 -0.8046 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8340 -0.9779 -2.3352 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2060 0.2857 -3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 0.0246 -4.5104 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 -2.0640 -2.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -0.8386 -0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 9 1 6 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 5 8 1 6 M END
337
-1.709211
-0.460465
1.815601
-6.95523
-1.227233
5.727997
-13,535.345659
266
O=C(O)c1ccccc1O
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6046 -1.2288 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 -0.0806 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 1.1775 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 1.2910 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 0.1485 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 -1.1041 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.1458 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 -0.8863 -0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 1.3310 0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 2.5277 0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 10 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 9 1 0 8 7 2 0 M END
338
-5.679072
3.198959
0.181485
-6.794683
-1.281656
5.513027
-13,497.760244
267
NCCP(=O)(O)O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9466 -0.2692 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 0.3035 -1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 0.0029 -2.0702 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 0.5665 -3.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 -1.6234 -1.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 0.5455 -0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 0.1273 0.2057 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 1 0 3 5 1 0 3 2 1 0 3 6 1 0 4 3 2 0 M END
339
0.144166
-1.873044
1.572412
-6.560665
1.104782
7.665447
-19,125.876471
268
Cc1cccc(O)c1O
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8964 0.0418 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 0.0670 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -1.1291 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -1.1372 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2233 0.0684 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 1.2710 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 1.2700 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 -2.3204 0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -2.3826 -0.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 8 1 0 4 5 2 0 6 5 1 0 7 6 2 0 9 3 1 0 M END
340
-2.825797
0.023716
-0.135935
-5.548401
0.272114
5.820515
-11,483.195897
270
Cc1cccc(O)c1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0529 -0.0138 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -0.0007 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 1.2088 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 1.2261 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 0.0283 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 -1.1773 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -1.1991 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3690 2.3923 -0.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 4 1 0 M END
342
-1.495494
0.61615
0.085899
-5.836842
0.160547
5.997389
-9,436.443342
272
O=C1C[C@@H](O)[C@H](O)[C@H](O)C1=O
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.7977 1.3813 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 1.3643 0.1243 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3755 0.0800 -0.3417 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7105 -1.1790 0.2155 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8089 -1.2061 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -2.2404 -0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 0.1493 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 0.1611 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 -1.1388 1.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 0.1231 0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 2.4908 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 7 1 0 3 10 1 1 3 2 1 0 3 4 1 0 4 9 1 1 5 7 1 0 5 4 1 0 6 5 2 0 7 8 2 0 2 11 1 6 M END
344
-2.916004
-0.823576
0.82893
-6.794683
-2.650389
4.144294
-16,585.789188
273
C/C(C(=O)O)=C(/CC(=O)O)C(=O)O
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.5471 0.0562 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 -0.5554 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 -0.2221 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -0.7695 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 0.0142 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4877 -0.4865 -2.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 1.2890 -1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8304 0.8336 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 1.5599 1.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 0.9107 1.6608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -1.5346 -2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 -1.3122 -3.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 -2.7078 -1.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 8 1 0 4 3 1 0 5 7 1 0 5 4 1 0 6 5 2 0 8 9 2 0 8 10 1 0 11 13 1 0 11 2 1 0 12 11 2 0 M END
345
-3.77268
-0.844962
4.576078
-6.998768
-2.351064
4.647705
-19,671.63377
274
OC[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O
RDKit 3D 19 20 0 0 1 0 0 0 0 0999 V2000 0.9392 0.4017 -2.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 -0.3796 -2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 0.1810 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 1.5231 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 2.3036 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 1.7444 -2.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 2.4598 -3.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -0.5044 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 -1.8895 -0.1062 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0074 -2.3905 1.1593 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1370 -3.9284 1.1384 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7242 -4.4388 -0.1865 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9219 -3.8394 -1.3445 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0158 -2.4077 -1.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -4.2040 -2.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -3.5352 -3.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -4.0871 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 -4.3519 2.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 -1.9803 2.2939 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 3 8 1 0 5 4 2 0 6 5 1 0 7 6 1 0 9 8 1 6 9 10 1 0 10 19 1 1 11 10 1 0 11 18 1 1 12 11 1 0 13 14 1 0 13 12 1 0 14 9 1 0 13 15 1 6 16 15 1 0 12 17 1 6 M END
346
0.540092
0.931221
0.637019
-5.684458
-0.206807
5.477652
-27,032.134253
275
OCc1cccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1
RDKit 3D 20 21 0 0 1 0 0 0 0 0999 V2000 0.1905 -5.7218 -2.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 -5.3527 -3.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 -4.3154 -4.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 -3.6632 -4.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 -4.0429 -3.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 -5.0793 -2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5666 -3.3463 -3.5377 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 -3.2190 -2.2889 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1128 -1.9571 -2.4037 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2756 -2.1838 -3.3926 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0327 -3.4641 -3.0023 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0739 -4.6576 -2.8747 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9887 -4.3724 -1.9698 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7209 -5.9247 -2.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2336 -5.7266 -0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7067 -3.1472 -1.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1590 -1.0836 -3.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -0.8362 -2.7153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 -3.8748 -5.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -3.3619 -7.0221 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 7 1 6 8 13 1 0 9 8 1 0 10 11 1 0 10 9 1 0 11 12 1 0 11 16 1 1 12 14 1 1 12 13 1 0 14 15 1 0 10 17 1 1 9 18 1 6 19 3 1 0 20 19 1 0 M END
347
1.32198
-5.041206
0.204922
-6.451819
-0.375517
6.076302
-28,101.900805
276
O=P(O)(O)OC[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O
RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 5.1931 2.1961 -2.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5656 0.9359 -1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 0.3527 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8283 1.0269 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 2.2838 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 2.8725 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 4.1049 -2.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -0.8870 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 -1.9391 -0.4005 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1114 -2.4816 0.9970 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1989 -3.7121 0.8762 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8406 -4.8183 0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3212 -4.2070 -1.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0199 -2.9635 -1.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 -5.0767 -2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4892 -5.4628 -1.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5285 -4.4988 -0.8861 P 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -4.3218 0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9115 -5.2590 -1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6754 -3.1619 -1.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -5.5298 0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -4.2069 2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -1.4862 1.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 8 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 9 8 1 1 9 10 1 0 10 23 1 1 11 10 1 0 11 22 1 1 12 21 1 1 12 11 1 0 13 14 1 0 13 12 1 0 14 9 1 0 15 16 1 0 13 15 1 1 16 17 1 0 17 18 2 0 19 17 1 0 20 17 1 0 M END
348
-3.213371
0.358529
-4.310198
-5.918476
-0.244902
5.673574
-42,480.75896
277
O=C1[C@H](O)[C@H](O)O[C@@H](CO)[C@H]1O
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 1.2999 0.0261 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 1.2268 0.7178 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2672 2.5606 0.5636 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2791 2.9196 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 3.1118 -1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 2.9001 -1.6074 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7399 1.5203 -1.3625 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7965 1.3508 0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 1.4950 -1.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 3.8945 -1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 2.4648 1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -1.1147 0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 1 1 6 3 2 1 0 3 11 1 6 4 3 1 0 5 4 2 0 6 7 1 0 6 10 1 1 6 4 1 0 7 8 1 0 8 2 1 0 7 9 1 1 M END
349
0.908598
-0.645321
0.335976
-7.262719
-1.474857
5.787862
-18,665.200738
279
O=C(O)CC/C=C/C(=O)C(=O)O
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.0289 0.1133 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 0.7684 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 0.8084 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 0.3444 -0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 1.4153 -2.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -0.0003 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 0.5656 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 0.3911 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 -0.2483 -0.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 1.0799 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4722 1.7446 2.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1134 0.8538 1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 2 0 5 3 1 0 6 1 1 0 6 7 2 0 8 7 1 0 8 10 1 0 9 8 2 0 10 11 2 0 12 10 1 0 M END
354
-0.160206
-0.219174
-4.335096
-7.298093
-2.933387
4.364706
-17,624.045835
285
CC/C(C)=C\CCC[C@@H](C)CCO[P@@](=O)(O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
RDKit 3D 28 28 0 0 1 0 0 0 0 0999 V2000 -0.1910 -6.4072 -4.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -4.9938 -5.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 -3.9803 -4.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -3.0726 -3.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -2.8264 -3.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -2.5954 -2.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 -3.8451 -1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 -4.5047 -1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2762 -5.8570 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 -3.5643 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 -3.9011 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -5.1117 1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 -5.0820 3.2111 P 0 0 1 0 0 0 0 0 0 0 0 0 0.5141 -6.4276 3.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 -4.0882 3.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 -4.1726 3.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -3.5793 5.0238 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1939 -2.8198 5.2004 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3811 -3.7653 5.4920 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9893 -4.8399 6.5296 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7131 -5.5499 6.1000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6575 -4.5483 6.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 -6.6411 7.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -7.5708 6.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -4.2288 7.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 -3.0481 5.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 -1.9414 4.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -4.0453 -3.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 28 1 0 3 4 2 0 5 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 0 13 12 1 0 13 15 1 6 13 16 1 0 13 14 2 0 17 16 1 6 17 18 1 0 17 22 1 0 18 19 1 0 19 26 1 1 19 20 1 0 20 25 1 1 21 20 1 0 21 23 1 1 22 21 1 0 24 23 1 0 18 27 1 6 M END
360
2.573401
2.818641
-3.225627
-6.323926
0.576881
6.900807
-46,950.263818
286
O=C1C=C(O)C[C@H](O)C1
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 -1.0109 1.0802 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 1.4486 -0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4212 0.3947 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 -1.0254 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -1.8840 -0.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 -1.3071 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 -0.3531 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 -0.5835 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 1.6373 -1.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 2 0 6 4 1 0 6 7 2 0 7 1 1 0 8 7 1 0 2 9 1 6 M END
361
-3.213983
0.208569
1.372618
-6.492636
-1.156484
5.336153
-12,492.764621
287
O[C@@H]1c2ccccc2C=C[C@@H]1O
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 -2.4954 -0.6994 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 0.6952 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 1.3953 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 0.7160 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 1.4641 0.3138 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4459 0.6902 -0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3657 -0.7717 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -1.4042 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 -0.6965 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 -1.3884 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 1.3169 0.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 1.7686 1.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 9 2 0 4 5 1 0 5 12 1 1 6 7 1 0 6 5 1 0 6 11 1 1 7 8 2 0 9 8 1 0 10 9 1 0 M END
362
-2.28278
-1.523892
0.281927
-6.125283
-1.129272
4.99601
-14,626.18896
288
NCC=O
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0143 -0.1902 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 -1.1958 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -1.9772 -0.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 0.0350 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 1 1 0 M END
363
1.821046
1.870485
1.476106
-6.723933
-0.691169
6.032764
-5,691.760726
291
NCCCCNCCCCN
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.5136 1.5304 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9064 0.1455 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -0.9319 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 -0.6152 -0.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -1.5042 -1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -2.9586 -1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -3.8450 -3.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -3.8419 -4.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 -2.5848 -5.1636 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 2.6276 2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 2.8147 1.8277 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 11 10 1 0 M END
368
-0.604992
0.801485
1.198971
-5.698064
1.945614
7.643678
-13,108.402405
292
O=C(O)c1cc(O)c(O)c(O)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7466 1.1765 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 1.1963 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -0.0037 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6986 -1.2141 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 -1.2394 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.0423 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 -0.0664 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4106 -2.4080 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 -2.4537 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 2.4646 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 2.5210 -0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 3.5947 0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 8 1 0 6 5 1 0 7 6 1 0 9 4 1 0 10 2 1 0 10 12 1 0 11 10 2 0 M END
370
-1.490952
-4.369869
0.935401
-6.193311
-1.126551
5.06676
-17,591.163664
297
O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.1714 1.2386 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 1.3095 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 0.2393 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -0.8990 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -0.9692 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 0.1050 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 0.0364 0.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 0.9926 0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 -0.9748 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 0.2071 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 1.5087 -0.1760 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 2.6730 0.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 0.7788 -0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 1.8249 -1.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 6 1 1 0 7 8 1 0 9 7 2 0 10 3 1 0 11 13 1 0 11 10 1 0 11 12 2 0 14 11 1 0 M CHG 2 7 1 8 -1 M END
378
5.165203
-2.214317
-1.039844
-7.423266
-2.457188
4.966078
-29,379.540178
299
CCC[C@H](N[C@@H](C)C(=O)O)C(=O)O
RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 3.9773 -2.9289 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1534 -1.6632 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.5570 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 -0.0457 0.3760 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3589 0.5079 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7756 -0.1987 -1.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 1.8478 -1.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 1.0286 1.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8878 1.0322 2.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2449 1.1971 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7139 2.1679 3.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8663 2.0529 4.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 3.3449 2.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 6 4 8 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 9 1 0 9 11 1 0 9 10 1 6 11 12 2 0 13 11 1 0 M END
384
-1.919732
0.488992
3.06614
-6.843663
-0.364633
6.479031
-18,219.399831
302
CC/C(C)=C\CCC[C@@H](C)CCO[P@@](=O)(O)OP(=O)(O)O
RDKit 3D 21 20 0 0 1 0 0 0 0 0999 V2000 -4.2215 -2.0029 -3.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 -0.5822 -3.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -0.5469 -2.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 -0.1752 -1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 0.2725 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 -0.7297 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 -0.2394 1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 -1.2735 3.1154 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4854 -1.6595 3.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8124 -0.8213 4.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 0.3761 5.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 0.8921 5.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4840 0.5919 7.4687 P 0 0 1 0 0 0 0 0 0 0 0 0 -5.6451 1.2265 8.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3415 -1.0033 7.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0748 1.1375 8.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8914 1.3039 9.7426 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 1.6922 10.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 2.2506 10.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 -0.2201 10.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -0.9814 -4.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 0 13 12 1 0 13 15 1 6 13 16 1 0 13 14 2 0 16 17 1 0 17 19 1 0 17 20 1 0 17 18 2 0 21 3 1 0 M END
391
0.558224
-4.324373
-2.763118
-6.288551
0.21497
6.503521
-45,779.94925
303
NCCC[C@H](N)CC(=O)O
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 1.8895 0.4378 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 1.0567 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 0.0694 -0.2592 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7797 -1.1361 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -0.7738 2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 -1.3647 3.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 0.2332 2.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 0.7879 -0.3589 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 1.4770 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 0.8305 0.9462 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 7 1 0 5 6 2 0 3 8 1 1 9 10 1 0 M END
392
-0.193822
2.279246
-4.980489
-6.397397
0.702054
7.09945
-13,524.70154
308
O=CNc1ccccc1C=O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5355 -1.4628 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 -0.4142 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 0.9044 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 1.2066 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 0.1481 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 -1.1703 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 0.3565 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 1.4298 -0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 2.5053 -0.3927 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 3.6712 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 3.7964 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 4 1 0 10 9 1 0 11 10 2 0 M END
400
0.482243
-2.984841
0.415055
-6.454541
-2.076229
4.378312
-13,994.153724
312
N[C@@H](CCCCNO)C(=O)O
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 1.0915 -0.1095 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -1.0286 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -1.3169 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -2.0169 0.6113 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 -3.3968 0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 0.1423 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 1.0468 0.5654 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8206 1.0599 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 0.0943 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 2.2352 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 2.4432 0.6505 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 5 4 1 0 6 1 1 0 6 7 1 0 7 11 1 6 8 7 1 0 8 10 1 0 9 8 2 0 M END
404
-5.246899
1.978781
0.884689
-6.677674
0.440824
7.118498
-15,569.989804
313
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
RDKit 3D 29 32 0 0 1 0 0 0 0 0999 V2000 6.4196 -0.0241 9.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6534 -1.5194 9.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 -2.1772 8.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8329 -1.7661 8.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 -1.3526 8.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4018 -1.7761 7.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4628 -1.2009 6.5528 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3297 0.3350 6.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7613 -1.6020 5.8023 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8173 -1.0145 4.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6612 -1.9910 3.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2467 -2.9696 4.5223 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1241 -3.1143 5.5923 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7529 -3.8426 6.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3793 -5.1897 6.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4234 -5.0843 5.2579 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8787 -4.2873 4.0409 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0163 -4.0249 3.0362 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9455 -5.1969 2.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9588 -6.2982 3.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0450 -6.4682 4.8597 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9117 -6.9818 6.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8241 -8.1724 5.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7477 -7.8597 4.5454 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9134 -7.4344 3.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6259 -8.9399 4.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9503 -7.5145 4.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5281 -3.6198 1.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8964 -3.8909 5.0632 C 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 6 5 1 0 7 8 1 1 7 6 1 0 9 7 1 0 9 10 1 6 11 10 1 0 12 11 1 6 12 13 1 0 13 29 1 6 13 9 1 0 13 14 1 0 15 14 1 0 16 15 1 1 17 12 1 0 17 16 1 0 17 18 1 6 19 18 1 0 19 20 2 0 20 21 1 0 21 27 1 6 21 16 1 0 21 22 1 0 23 22 1 0 24 23 1 0 25 20 1 0 25 24 1 0 24 26 1 6 18 28 1 6 M END
405
-1.806627
-1.640711
0.866949
-6.337532
0.312931
6.650463
-32,844.617567
314
CN1C(=O)CC[C@@H]1c1cccnc1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 1.2057 -0.5984 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 -0.2423 -0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 1.0283 0.1256 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3446 1.0625 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 -0.4087 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 -1.0988 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 -2.2097 -1.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 1.1649 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 0.0783 2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4504 0.1608 3.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 1.3633 4.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 2.5143 3.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 2.4070 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 8 1 1 4 3 1 0 5 6 1 0 5 4 1 0 6 2 1 0 7 6 2 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 11 1 0 13 12 2 0 M END
408
-0.262095
4.944736
0.33037
-6.536175
-0.85988
5.676295
-15,592.973941
315
CN1CCC[C@@H]1C1=CN([C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C=CC1
RDKit 3D 24 26 0 0 1 0 0 0 0 0999 V2000 1.8768 0.8272 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 0.1404 0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 0.8805 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2688 -0.1815 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -1.4178 1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 -1.2202 1.1499 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9098 -2.2549 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -1.9343 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 -2.8375 -2.2747 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 -4.1091 -2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 -4.4836 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 -3.5588 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 -2.3970 -3.6793 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8716 -3.0957 -4.8638 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3832 -2.7304 -4.9662 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2405 -1.2097 -5.0996 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0505 -0.4964 -3.9994 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3939 -1.0161 -3.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 0.9961 -4.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 1.5997 -4.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 1.5613 -4.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 -0.8923 -6.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 -3.4181 -6.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0668 -4.4939 -4.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 7 12 1 0 6 7 1 6 8 7 2 0 9 10 1 0 9 8 1 0 10 11 2 0 11 12 1 0 13 9 1 1 14 24 1 1 14 13 1 0 15 14 1 0 16 15 1 0 16 17 1 0 17 18 1 0 18 13 1 0 19 21 1 0 17 19 1 6 20 19 2 0 16 22 1 6 15 23 1 6 M END
410
0.991485
-5.28685
4.637415
-9.183842
-6.008274
3.175569
-32,222.048644
317
c1cncc([C@H]2CCCN2)c1
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 -0.8499 -0.9711 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 -0.1911 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 0.7398 -0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0148 -0.1623 -0.3183 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -0.8897 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 1.3054 -1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 2.6329 -2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 3.1988 -3.4618 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 2.4320 -4.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 1.0980 -4.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 0.5278 -3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 1 1 0 3 6 1 6 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
412
0.593826
-1.861155
1.501616
-6.084466
-0.470757
5.613709
-12,508.344077
318
O=C1CC[C@@H](c2cccnc2)N1
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 -0.5931 -1.0262 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 0.3634 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 1.3396 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 2.5449 -0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 0.5893 -0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -0.8069 -0.1735 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4500 -1.7529 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 -2.8277 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 -3.7315 -1.7108 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -3.5812 -3.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 -2.5410 -3.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 -1.6142 -2.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 2 0 5 6 1 0 5 3 1 0 6 1 1 0 7 8 2 0 6 7 1 6 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 7 1 0 M END
413
-0.243241
-1.899341
-0.355056
-6.634136
-0.914303
5.719833
-14,523.247514
320
CN1C(=O)CC[C@@]1(O)c1cccnc1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.0613 -0.1744 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -0.0850 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 1.1241 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 2.2111 -0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 0.8522 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 -0.6706 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -1.2556 -0.2196 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4677 -1.8954 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -1.0999 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -1.5800 3.5405 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -2.9107 3.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6204 -3.7978 2.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -3.2813 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 -2.2662 -1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 6 7 1 0 7 14 1 6 7 2 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 11 1 0 13 12 2 0 M END
415
0.966552
-3.387844
-2.09385
-6.729376
-0.751034
5.978341
-17,639.718405
321
CN1C(=O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1c1cccnc1
RDKit 3D 26 28 0 0 1 0 0 0 0 0999 V2000 0.4055 0.6338 2.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 0.0170 1.9214 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 0.0264 2.3855 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5995 -0.7632 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 -0.5328 0.0192 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3474 -0.2468 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.2026 -0.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 0.6529 -0.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 0.9686 -1.8642 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0078 2.4027 -2.2431 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5282 2.5250 -2.4108 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0450 1.5301 -3.4548 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4884 0.1221 -3.1737 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0823 0.0939 -2.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 -0.7892 -4.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 -0.7295 -5.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 -1.6465 -4.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 2.0286 -4.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 3.8600 -2.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 3.2976 -1.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 -0.5793 3.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 -1.7769 4.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -2.3799 5.3126 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -1.7952 6.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -0.6026 5.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 0.0148 4.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 21 1 1 4 3 1 0 5 6 1 0 5 4 1 0 6 2 1 0 7 6 2 0 5 8 1 1 9 8 1 1 10 9 1 0 10 20 1 1 11 10 1 0 12 13 1 0 12 11 1 0 13 14 1 0 14 9 1 0 13 15 1 6 16 15 2 0 17 15 1 0 12 18 1 6 11 19 1 6 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 25 24 1 0 26 25 2 0 M END
416
2.000229
1.630821
3.846713
-6.789241
-1.009542
5.779698
-36,273.293393
324
O=C(O)/C=C/C(=O)CC(=O)O
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.0170 -0.1011 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 0.2113 -1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 0.2457 -2.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 0.4712 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 0.7330 -2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 0.9802 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9613 0.9516 -1.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 1.2443 -3.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 -0.3679 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 -0.5952 0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -0.3389 -1.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 2 0 5 6 1 0 5 4 2 0 6 7 2 0 8 6 1 0 9 1 1 0 9 10 2 0 11 9 1 0 M END
419
-2.34319
0.823989
-3.359873
-7.45592
-3.474894
3.981026
-16,554.250959
325
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 11.3697 -7.2430 11.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1057 -6.0335 10.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4256 -5.7862 11.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3070 -6.2171 9.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8306 -4.9810 8.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8432 -5.1747 6.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5579 -4.0692 6.0977 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6642 -4.4871 4.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0574 -2.6173 6.3703 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0595 -1.5521 5.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2755 -0.6244 4.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9970 -1.4121 4.5209 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6527 -2.1115 5.8675 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5311 -3.1304 5.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2966 -2.4555 4.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6056 -1.6438 3.6707 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8176 -0.7278 3.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8632 0.5284 3.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7733 1.1529 2.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 0.0848 1.9893 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3487 -0.9085 3.0865 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4121 -1.9448 2.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2573 -1.3123 1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7793 -0.3501 0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6923 0.7087 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 0.2306 -0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5861 -0.1530 4.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1570 -1.0783 6.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 9 1 0 7 6 1 0 7 8 1 6 9 10 1 6 11 10 1 0 12 11 1 1 12 13 1 0 13 9 1 0 13 28 1 1 14 13 1 0 15 14 1 0 16 17 1 0 16 15 1 1 17 12 1 0 18 17 2 0 19 18 1 0 20 19 1 1 20 21 1 0 21 16 1 0 21 27 1 1 22 21 1 0 23 22 1 0 24 25 1 0 24 23 1 0 25 20 1 0 24 26 1 1 M END
420
1.523584
0.16751
-0.088089
-6.089908
0.794572
6.88448
-30,797.925442
327
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
RDKit 3D 17 16 0 0 1 0 0 0 0 0999 V2000 0.6567 0.2105 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 -1.2690 0.8880 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2853 -2.1177 2.0100 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1689 -3.6208 1.6729 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0787 -4.5523 2.5006 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1078 -4.2522 4.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -3.1841 4.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -5.2806 4.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -5.9025 2.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 -4.1045 1.8959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -1.7045 2.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 -1.7423 0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 0.8699 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 2.4856 0.0737 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 3.1735 0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4367 2.7210 -1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3629 2.8889 0.8691 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 11 1 6 4 10 1 1 4 3 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 1 2 12 1 1 13 1 1 0 14 13 1 0 14 15 2 0 14 17 1 0 16 14 1 0 M END
422
-3.624422
-1.078082
-4.937504
-7.21918
-0.136057
7.083124
-36,194.251167
328
CC(=O)C[C@H](N)C(=O)O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 1.0059 -0.2819 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4642 -0.3900 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9715 -1.4810 -0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 0.9026 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 0.7494 0.0340 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4060 0.3599 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 1.1187 -1.9554 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 -0.8605 -1.7987 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 1.9802 0.5715 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 4 5 1 0 5 9 1 6 6 5 1 0 7 6 2 0 8 6 1 0 M END
423
-3.844243
0.649836
2.85689
-6.8355
-1.352406
5.483094
-12,962.99162
330
O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.5764 2.1717 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 3.3126 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 4.5685 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8059 4.6688 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 3.5238 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 2.2438 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 1.0074 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9418 0.8484 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 -0.5020 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 -1.4966 0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8680 -0.6879 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3479 -2.0134 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6689 -2.2221 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5235 -1.1415 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 0.1743 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7768 0.3764 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8127 -1.2934 -1.5468 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 -3.0932 -0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 5.7279 1.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 19 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 11 9 1 0 12 18 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 17 14 1 0 M END
425
1.549829
2.54218
0.527764
-5.812352
-2.016364
3.795988
-23,938.041319
331
NC(N)=NCCC[C@H](N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
RDKit 3D 21 20 0 0 1 0 0 0 0 0999 V2000 1.4878 -2.7007 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -1.3124 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -1.0124 0.7023 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5509 -1.7868 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -2.5840 1.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -1.4719 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 0.4200 0.6895 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 1.2933 -0.0683 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0950 1.1945 -1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0287 2.0968 -2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 1.8060 -2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 1.0568 -2.9006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 2.4069 -1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 2.7441 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 3.5986 0.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 3.0389 0.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -2.9429 2.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 -4.2711 2.1934 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -4.5543 2.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 -3.7782 3.4927 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9909 -5.7731 2.3201 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 3 4 1 0 3 2 1 1 4 5 2 0 6 4 1 0 7 3 1 0 8 14 1 0 8 7 1 0 8 9 1 6 10 11 1 0 10 9 1 0 11 13 1 0 12 11 2 0 14 16 1 0 15 14 2 0 18 17 1 0 18 19 2 0 19 20 1 0 21 19 1 0 M END
426
-3.843127
1.723191
1.816416
-5.883101
-0.699333
5.183769
-29,975.628727
332
C[C@H](N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O
RDKit 3D 17 16 0 0 1 0 0 0 0 0999 V2000 1.3809 1.0431 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 1.4097 -0.9611 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3294 2.1807 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 3.3312 0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 1.4394 1.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 0.1986 -1.1191 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 0.3389 -2.0121 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8596 -0.8292 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -0.3993 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1672 0.1124 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6868 -0.9432 1.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 -0.6618 2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5129 0.5572 2.9245 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8061 -1.6529 3.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 0.4255 -3.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 0.1904 -3.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 0.7573 -4.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 2 0 3 5 1 0 6 2 1 0 7 8 1 6 7 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 15 7 1 0 16 15 2 0 17 15 1 0 M END
427
2.830928
-2.523007
1.586843
-6.196032
-0.127894
6.068139
-23,774.830857
333
NCCCN
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9887 0.0190 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 0.1260 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 0.1638 -1.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 0.0666 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 -0.1396 1.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 3 1 0 2 1 1 0 4 5 1 0 M END
428
0.798374
0.127655
-1.11114
-6.217801
2.323852
8.541654
-6,253.799507
335
CN1C=CCC([C@H]2CCCN2C)=C1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 0.9920 -0.0709 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -0.0472 0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 1.0452 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 0.6562 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 -0.8733 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 -1.2963 0.7345 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3077 -2.2565 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 -3.6312 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 -4.5035 -1.1986 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -4.0619 -2.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 -2.7042 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -1.7972 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 -5.9621 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 7 8 2 0 6 7 1 6 9 13 1 0 9 8 1 0 10 9 1 0 11 10 2 0 11 12 1 0 12 7 1 0 M END
430
0.965905
-6.708507
-2.544004
-9.113093
-6.147052
2.966041
-14,658.372719
337
CN1CCC[C@@]1(O)c1cccnc1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 1.0714 0.0304 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 -0.0587 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 1.1795 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 0.6842 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 -0.5952 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 -1.1881 0.9855 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8030 -1.7833 1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 -0.9957 2.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -1.4302 3.6773 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -2.7135 3.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -3.5896 2.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 -3.1155 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 -2.2437 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 6 13 1 6 6 5 1 0 6 7 1 0 7 8 2 0 8 9 1 0 10 9 2 0 11 10 1 0 12 7 1 0 12 11 2 0 M END
432
1.045929
0.679388
-1.753116
-5.929361
-0.438103
5.491258
-15,624.782448
338
O=C1CC[C@@H](c2cccnc2)N1CO
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -0.8288 -0.8374 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 0.1170 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 0.8981 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 1.8495 1.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 0.3099 0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -0.9860 -0.5062 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2379 -1.2846 -1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 -2.5424 -2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -2.9064 -3.4082 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -1.9933 -4.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 -0.7021 -4.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -0.3449 -2.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 0.6766 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 0.3716 1.4835 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 5 13 1 0 5 3 1 0 6 1 1 0 6 5 1 0 6 7 1 6 8 7 2 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 7 1 0 13 14 1 0 M END
433
-2.147934
-0.050556
-1.990814
-6.846384
-1.001379
5.845006
-17,639.676496
339
CNCCCC(=O)c1cccnc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 4.5510 -3.4642 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 -2.6954 -0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -1.2932 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 -0.5480 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 -1.1354 -2.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 -0.7993 -2.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -0.0454 -1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5819 -1.4042 -3.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9438 -1.0577 -3.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8311 -1.5301 -4.3388 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3777 -2.3901 -5.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0483 -2.8053 -5.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 -2.3029 -4.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 8 1 0 M END
434
-3.391225
-2.022251
-1.232892
-6.027322
-1.692548
4.334774
-15,625.006274
340
NC(=O)CCC(=O)c1cccnc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.5042 -0.0184 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 0.3091 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 -0.5741 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 -1.7530 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 -2.0819 0.7307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 -1.2222 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -0.2192 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 0.8283 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -1.1895 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 -0.6943 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 0.3849 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 0.0987 3.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 1.6683 1.4433 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 7 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 9 1 0 8 7 2 0 10 9 1 0 10 11 1 0 11 12 2 0 13 11 1 0 M END
435
-2.385739
0.910903
-2.989701
-6.54978
-2.117046
4.432735
-16,570.240636
342
O=C(O)CCC(=O)c1cccnc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.2606 0.3211 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 0.5088 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 -0.2846 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -1.2269 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 -1.4132 1.8127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -0.6500 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -0.0773 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 0.8140 -1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -0.9850 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8962 -0.8218 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 0.4076 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7491 0.3255 0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 1.5998 -0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 6 5 1 0 7 9 1 0 7 3 1 0 8 7 2 0 10 11 1 0 10 9 1 0 11 12 2 0 13 11 1 0 M END
437
-5.702367
-1.899648
-1.228676
-6.987884
-2.541543
4.44634
-17,110.766401
343
O=C(O)CC[C@@H](O)c1cccnc1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 -0.9239 -2.3589 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -1.2124 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.9308 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 -1.8429 1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 -2.9526 2.2662 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 -3.1955 1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 0.3015 0.3777 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1666 1.2722 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 2.3752 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 3.2011 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 4.3233 -0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 2.5853 -1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -0.0436 -0.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 6 5 1 0 7 3 1 0 7 8 1 0 9 8 1 0 10 11 2 0 10 9 1 0 12 10 1 0 7 13 1 1 M END
438
-0.167515
-3.868958
1.652273
-7.039585
-1.112946
5.92664
-17,143.149014
344
O=C(O)C/C=C/c1cccnc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8978 -3.9893 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 -3.0262 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 -1.6661 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 -1.3733 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -2.2863 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 -3.5728 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 -0.5587 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 -0.6416 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 0.5467 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 0.6550 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8184 1.1108 0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 0.2317 1.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 6 5 1 0 7 3 1 0 8 7 2 0 9 8 1 0 9 10 1 0 10 12 1 0 11 10 2 0 M END
439
-2.276005
-2.293451
-1.560907
-6.729376
-1.752413
4.976962
-15,063.179105