index int64 | SMILES string | sdf string | cid int64 | dipole x float64 | dipole y float64 | dipole z float64 | homo float64 | lumo float64 | Y float64 | scf energy float64 |
|---|---|---|---|---|---|---|---|---|---|---|
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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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
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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
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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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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
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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 ... | 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 ... | 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
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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 ... | 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 ... | 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
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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 ... | 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 ... | 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
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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 ... | 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 ... | 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
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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 ... | 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
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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 ... | 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 ... | 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
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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
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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
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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
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0.3361 1.2066 -0.2358 C 0 0 0 0 ... | 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
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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 ... | 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 ... | 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 ... | 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
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1.0148 -0.1623 -0.3183 N 0 0 0 0 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 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 ... | 439 | -2.276005 | -2.293451 | -1.560907 | -6.729376 | -1.752413 | 4.976962 | -15,063.179105 |
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