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 |
|---|---|---|---|---|---|---|---|---|---|---|
693 | CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O | RDKit 3D
21 21 0 0 1 0 0 0 0 0999 V2000
2.1083 2.2330 -4.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 1.7789 -3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9517 2.5533 -2.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5762 0.4367 -3.2841 N 0 0 0 0 ... | 906 | -4.241942 | -1.332711 | 0.835289 | -6.938903 | -0.47892 | 6.459983 | -31,629.167501 |
694 | CC(=O)N[C@@H](CCCN)C(=O)O | RDKit 3D
12 11 0 0 1 0 0 0 0 0999 V2000
1.0561 0.4230 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5126 0.1723 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1085 0.8251 -2.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1277 -0.8165 -0.5410 N 0 0 0 0 ... | 907 | -2.218246 | 0.672795 | 4.929017 | -6.582434 | -0.122451 | 6.459983 | -16,609.123546 |
696 | N/C=N/[C@@H](CCC(=O)O)C(=O)O | RDKit 3D
12 11 0 0 1 0 0 0 0 0999 V2000
1.0213 0.3601 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 -0.1725 -1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2337 0.2711 -1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 1.1394 -1.1921 O 0 0 0 0 ... | 909 | 3.960385 | 4.566548 | -3.923365 | -6.797404 | -0.212249 | 6.585155 | -17,553.172202 |
698 | CSCC[C@H](NC=O)C(=O)O | RDKit 3D
11 10 0 0 1 0 0 0 0 0999 V2000
0.9175 0.4891 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 0.6890 -2.1220 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2287 -0.8198 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7353 -1.1053 -1.3035 C 0 0 0 0 ... | 911 | -1.660522 | 4.277916 | 0.564629 | -6.612367 | -0.217691 | 6.394675 | -24,868.402191 |
699 | CNCCc1cnc[nH]1 | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
2.4946 2.0844 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3540 2.1483 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0719 1.0762 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5784 1.3663 0.8259 C 0 0 0 0 ... | 912 | -3.844795 | -2.097967 | -3.432291 | -5.52119 | 1.232676 | 6.753866 | -10,871.046212 |
701 | CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | RDKit 3D
16 17 0 0 1 0 0 0 0 0999 V2000
3.2056 3.3483 1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9581 2.4584 0.7064 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 1.0192 1.0163 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8490 0.6537 2.0959 C 0 0 0 0 ... | 914 | -0.267108 | 5.471736 | 3.065715 | -5.366085 | -0.097961 | 5.268124 | -19,746.211373 |
704 | CN1CNc2nc[nH]c2[C@@H]1N | RDKit 3D
11 12 0 0 1 0 0 0 0 0999 V2000
1.0938 0.1567 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 0.0543 -0.1467 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1684 1.2023 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5804 1.2693 -0.4141 N 0 0 0 0 ... | 917 | -2.671362 | -1.392832 | -1.679208 | -4.895328 | 0.868043 | 5.763371 | -13,850.133163 |
708 | CN1C(=O)NCC[C@@H]1N | RDKit 3D
9 9 0 0 1 0 0 0 0 0999 V2000
1.2068 0.2007 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 0.0764 -0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 -1.2067 -0.1155 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3840 -1.2400 -1.0443 C 0 0 0 0 ... | 921 | 1.41632 | -2.391234 | 0.614817 | -6.212359 | 1.485742 | 7.698101 | -11,881.83905 |
710 | [Na+] | RDKit 3D
1 0 0 0 0 0 0 0 0 0999 V2000
0.9008 -0.0117 0.0045 Na 0 0 0 0 0 15 0 0 0 0 0 0
M END
| 923 | -0 | 0 | 0 | -39.519095 | -6.97972 | 32.539374 | -4,410.454768 |
712 | O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 | RDKit 3D
20 22 0 0 1 0 0 0 0 0999 V2000
-2.4522 0.8263 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4468 -0.5181 0.2062 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2437 -1.2421 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0638 -0.5740 -0.0375 C 0 0 0 0 ... | 932 | 1.223212 | -4.061237 | -1.180234 | -5.956572 | -1.02859 | 4.927982 | -25,984.707807 |
714 | NC(=O)c1cccnc1 | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
-0.8093 1.1794 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5730 1.3185 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3627 0.1686 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7089 -1.0726 -0.0995 C 0 0 0 0 ... | 936 | -0.379772 | 4.421678 | 2.060618 | -6.857269 | -1.382338 | 5.474931 | -11,346.750711 |
715 | [O]C(=O)c1cccnc1 | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
-0.7655 1.1634 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6249 1.2537 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3928 0.0884 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 -1.1234 0.0487 C 0 0 0 0 ... | 937 | -7.011898 | 1.385748 | 0.279536 | -0.900697 | 3.300741 | 4.201438 | -11,872.239176 |
716 | O=C(O)c1cccnc1 | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
-0.8126 1.1726 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5704 1.3144 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 0.1640 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7197 -1.0819 -0.0515 C 0 0 0 0 ... | 938 | -3.039618 | 3.779545 | 1.488944 | -7.325305 | -1.76874 | 5.556565 | -11,887.124599 |
718 | NC(=O)C1=CN([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C=CC1 | RDKit 3D
18 19 0 0 1 0 0 0 0 0999 V2000
1.4596 -1.2493 2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 -0.7981 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -0.8120 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0365 -1.2727 -0.1571 C 0 0 0 0 ... | 940 | 0.977122 | 0.467672 | 4.074407 | -10.315836 | -6.008274 | 4.307562 | -24,859.59056 |
720 | CN1CCC[C@@H]1c1cccnc1 | RDKit 3D
12 13 0 0 1 0 0 0 0 0999 V2000
1.2250 -0.0484 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6285 0.0899 0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8588 1.0347 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3075 0.7632 1.6018 C 0 0 0 0 ... | 942 | 0.21648 | 2.371944 | 0.334597 | -5.953851 | -0.536064 | 5.417787 | -13,578.091492 |
721 | [O][N+](=O)[O-] | RDKit 3D
4 3 0 0 0 0 0 0 0 0999 V2000
1.0365 0.0872 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 0.4426 1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 -0.2681 -1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2752 0.0873 -0.0046 O 0 0 0 0 ... | 943 | 0.000019 | 0.001434 | 0.004573 | 0.013606 | 5.904871 | 5.891265 | -7,628.256033 |
722 | O=[N+]([O-])O | RDKit 3D
4 3 0 0 0 0 0 0 0 0999 V2000
0.9955 -0.0818 0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2390 -0.6432 -0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3799 0.6649 1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1974 -0.0575 0.0784 O 0 0 0 0 ... | 944 | -2.155936 | 0.557173 | 0.764869 | -8.922613 | -2.084392 | 6.838221 | -7,643.094652 |
723 | [NH][O] | RDKit 3D
2 1 0 0 0 0 0 0 0 0999 V2000
0.9627 -0.1012 -0.0880 N 0 0 0 0 0 2 0 0 0 0 0 0
2.1687 -0.0648 -0.0452 O 0 0 0 0 0 1 0 0 0 0 0 0
1 2 1 0
M RAD 2 1 2 2 2
M END
| 945 | -0.931424 | 0.880549 | 1.032631 | -6.628693 | -2.873522 | 3.755171 | -3,550.218545 |
724 | [O][N][O] | RDKit 3D
3 2 0 0 0 0 0 0 0 0999 V2000
0.9582 -0.0574 -0.0535 N 0 0 0 0 0 2 0 0 0 0 0 0
0.3464 -0.5513 0.9458 O 0 0 0 0 0 1 0 0 0 0 0 0
2.2279 -0.0874 0.0072 O 0 0 0 0 0 1 0 0 0 0 0 0
1 3 1 0
1 2 1 0
M RAD 3 1 2 ... | 946 | -0.128039 | 0.101778 | -0.205982 | 1.52928 | 6.59604 | 5.06676 | -5,581.609964 |
725 | N#N | RDKit 3D
2 1 0 0 0 0 0 0 0 0999 V2000
0.9404 0.0370 -0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 0.0370 -0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
M END
| 947 | -0.000002 | 0 | -0 | -11.61654 | -0.655794 | 10.960746 | -2,980.303236 |
726 | [N][N][O] | RDKit 3D
3 2 0 0 0 0 0 0 0 0999 V2000
0.9736 -0.0714 -0.0465 N 0 0 0 0 0 1 0 0 0 0 0 0
2.0975 -0.0714 -0.0465 N 0 0 0 0 0 2 0 0 0 0 0 0
3.2948 -0.0714 -0.0465 O 0 0 0 0 0 1 0 0 0 0 0 0
1 2 1 0
2 3 1 0
M RAD 3 1 3 ... | 948 | -0.01665 | 0 | 0 | -9.311736 | -0.522459 | 8.789277 | -5,024.854301 |
728 | NC[C@@H](O)c1ccc(O)c(O)c1 | RDKit 3D
12 12 0 0 1 0 0 0 0 0999 V2000
-1.1279 0.4544 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4231 1.6639 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9653 1.6590 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 0.4406 -0.0870 C 0 0 0 0 ... | 951 | 0.5968 | 1.563685 | 2.421518 | -5.559286 | 0.155105 | 5.714391 | -16,105.535698 |
729 | OC[C@@H]1OC[C@@H](O)[C@@H]1O | RDKit 3D
9 9 0 0 1 0 0 0 0 0999 V2000
-0.6042 -1.0027 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1834 0.4014 0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0658 1.3485 -0.2203 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1750 0.4770 0.0068 C 0 0 1 0 ... | 952 | -0.661997 | -1.383063 | 0.18848 | -6.887202 | 1.442203 | 8.329405 | -13,534.672369 |
730 | N[C@@H](CCOP(=O)(O)O)C(=O)O | RDKit 3D
12 11 0 0 1 0 0 0 0 0999 V2000
1.6459 0.4303 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -0.1293 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 -1.5043 -0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 -2.2122 -2.1117 P 0 0 0 0 ... | 953 | 0.055126 | 3.345371 | 0.470079 | -7.178363 | -0.685727 | 6.492636 | -27,374.138127 |
731 | N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O | RDKit 3D
15 14 0 0 1 0 0 0 0 0999 V2000
2.8358 -0.1757 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 0.9360 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 1.2094 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 0.3597 1.2919 C 0 0 0 0 ... | 954 | -2.908042 | 3.433548 | 3.550523 | -6.628693 | -0.185037 | 6.443656 | -22,280.719101 |
732 | O=C(O)CCC(=O)c1ccccc1C(=O)O | RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
-1.0515 -1.8138 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 -1.8610 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8528 -1.1852 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 -0.4162 1.2546 C 0 0 0 0 ... | 955 | 1.146798 | -1.822454 | -8.696664 | -7.246392 | -2.876243 | 4.370148 | -21,805.274497 |
733 | CCCCCCCCO | RDKit 3D
9 8 0 0 0 0 0 0 0 0999 V2000
8.5548 3.0485 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6036 2.0510 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0700 0.9823 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1253 -0.0207 -1.2497 C 0 0 0 0 ... | 957 | -0.331396 | 1.098906 | -0.825237 | -7.096729 | 1.964662 | 9.061391 | -10,637.198079 |
735 | O | RDKit 3D
1 0 0 0 0 0 0 0 0 0999 V2000
0.9785 0.0224 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
M END
| 962 | 1.209694 | 0.193564 | -1.699929 | -7.923955 | 1.703433 | 9.627388 | -2,079.193529 |
737 | CCCCCCCC/C=C/CCCCCCCC(=O)O | RDKit 3D
20 19 0 0 0 0 0 0 0 0999 V2000
8.5456 -6.9576 -7.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7777 -6.3913 -7.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0774 -6.6083 -7.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3543 -6.1468 -7.8856 C 0 0 0 0 ... | 965 | -1.233197 | -1.064831 | -0.227069 | -6.383791 | 0.269393 | 6.653184 | -23,316.394243 |
738 | O=C(O)c1cc(=O)[nH]c(=O)[nH]1 | RDKit 3D
11 11 0 0 0 0 0 0 0 0999 V2000
-0.7920 1.1858 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 1.2146 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 0.0580 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7467 -1.2200 -0.0528 C 0 0 0 0 ... | 967 | -1.223403 | 1.887137 | 0.115564 | -7.442314 | -2.704812 | 4.737502 | -16,418.676075 |
739 | O=C(O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O | RDKit 3D
24 25 0 0 1 0 0 0 0 0999 V2000
1.5114 1.2982 5.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5751 1.5356 4.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7570 1.4192 3.6326 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9613 1.1589 4.2966 C 0 0 0 0 ... | 968 | -1.428948 | 0.302134 | 1.252351 | -6.95523 | -2.587803 | 4.367427 | -45,369.252181 |
740 | O=C(O)CC(=O)C(=O)O | RDKit 3D
9 8 0 0 0 0 0 0 0 0999 V2000
1.2257 0.1252 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4958 -0.6410 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 -0.1427 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3872 -2.1794 1.0400 C 0 0 0 0 ... | 970 | -3.737551 | -0.252201 | -0.005409 | -7.74436 | -3.330674 | 4.413687 | -14,448.078654 |
742 | O=C(O)C[C@H](C(=O)O)C(=O)C(=O)O | RDKit 3D
13 12 0 0 1 0 0 0 0 0999 V2000
0.7533 -0.0827 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2850 -1.1457 -0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9389 -2.5124 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3320 -3.5617 -0.9100 O 0 0 0 0 ... | 972 | 1.941645 | 1.147236 | 2.917961 | -7.469525 | -2.887128 | 4.582397 | -20,648.940012 |
743 | NC(=O)C(=O)O | RDKit 3D
6 5 0 0 0 0 0 0 0 0999 V2000
1.1529 0.0427 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 1.0331 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 -1.3379 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9241 -2.3601 -0.0231 O 0 0 0 0 ... | 974 | 2.256494 | 1.698935 | 1.172439 | -7.377006 | -1.616356 | 5.76065 | -9,754.258667 |
745 | O=O | RDKit 3D
2 1 0 0 0 0 0 0 0 0999 V2000
0.9286 -0.0880 0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1446 -0.0880 0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
M END
| 977 | 0 | 0 | 0 | -6.808289 | -4.879001 | 1.929287 | -4,088.71263 |
748 | O=[N+]([O-])c1ccc(O)cc1 | RDKit 3D
10 10 0 0 0 0 0 0 0 0999 V2000
-0.7583 1.1821 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6288 1.2571 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 0.0850 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 -1.1653 -0.1514 C 0 0 0 0 ... | 980 | 5.072717 | 1.647516 | 0.160013 | -6.919855 | -2.220449 | 4.699406 | -13,931.386197 |
749 | Nc1c(C(=O)N[C@@H](CC(=O)O)C(=O)O)ncn1[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O | RDKit 3D
30 31 0 0 1 0 0 0 0 0999 V2000
-1.2547 -0.0814 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2656 0.7365 0.1037 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5591 0.0695 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 -1.1718 -1.0901 C 0 0 0 0 ... | 981 | -3.967865 | -8.326726 | -0.183624 | -5.989226 | -0.653073 | 5.336153 | -53,605.367864 |
750 | O=P(O)(O)OP(=O)(O)OP(=O)(O)O | RDKit 3D
13 12 0 0 0 0 0 0 0 0999 V2000
4.3515 1.3407 0.8468 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8576 0.9510 0.4144 P 0 0 0 0 0 0 0 0 0 0 0 0
6.6656 2.0517 -0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4241 0.1096 1.6283 O 0 0 0 0 ... | 983 | -5.815846 | -2.537575 | -2.308128 | -8.636894 | -0.380959 | 8.255934 | -48,424.351118 |
756 | Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-0.6837 1.2206 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7194 1.1972 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 -0.0122 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -1.2259 0.0004 C 0 0 0 0 ... | 992 | 0.508726 | 1.838489 | -0.001706 | -6.816452 | -1.444925 | 5.371527 | -70,896.952679 |
757 | OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H]1O | RDKit 3D
10 10 0 0 1 0 0 0 0 0999 V2000
1.1764 -0.1378 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3062 -1.3641 -0.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0549 -2.6473 -0.7685 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3729 -3.7316 0.0700 C 0 0 1 0 ... | 993 | 0.878323 | -0.361595 | -2.467095 | -7.004211 | 0.914303 | 7.918513 | -15,581.571368 |
759 | c1ccc2c(c1)ccc1ccccc12 | RDKit 3D
14 16 0 0 0 0 0 0 0 0999 V2000
3.5620 -0.3034 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 -1.5364 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 -1.5755 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 -0.3903 0.0004 C 0 0 0 0 ... | 995 | 0.000001 | -0.041005 | 0.003307 | -5.727997 | -0.993216 | 4.734781 | -14,681.593768 |
761 | O=C(O)C(=O)Cc1ccccc1 | RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-1.6740 0.1931 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9041 1.3558 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4879 1.2751 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 0.0268 -0.0067 C 0 0 0 0 ... | 997 | -1.107316 | -1.825976 | 1.236926 | -6.797404 | -2.473515 | 4.323889 | -15,604.333541 |
762 | O=CCc1ccccc1 | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
-1.5212 -0.0204 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 1.1927 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 1.2041 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2851 0.0047 -0.0998 C 0 0 0 0 ... | 998 | -1.937397 | -1.552731 | -1.092994 | -6.585155 | -0.832668 | 5.752487 | -10,473.105264 |
763 | O=C(O)Cc1ccccc1 | RDKit 3D
10 10 0 0 0 0 0 0 0 0999 V2000
-1.9947 0.0591 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2609 1.2393 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 1.2086 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8163 -0.0002 -0.0206 C 0 0 0 0 ... | 999 | -4.551054 | 0.408415 | -1.939327 | -6.876317 | -0.685727 | 6.19059 | -12,520.610422 |
764 | NC[C@@H](O)c1ccccc1 | RDKit 3D
10 10 0 0 1 0 0 0 0 0999 V2000
-2.1461 -0.2467 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 0.9684 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1752 1.1044 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 0.0291 0.0189 C 0 0 0 0 ... | 1,000 | -0.213407 | -0.821356 | -2.986683 | -6.459983 | 0.029933 | 6.489915 | -12,012.043232 |
766 | O=C1NC(=O)[C@H](c2ccccc2)N1 | RDKit 3D
13 14 0 0 1 0 0 0 0 0999 V2000
-1.4318 0.0208 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7319 1.2293 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 1.2336 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 0.0290 -0.1160 C 0 0 0 0 ... | 1,002 | -1.737574 | 0.685106 | -1.708062 | -6.821894 | -0.590487 | 6.231407 | -16,538.076309 |
767 | [O]P(=O)(O)O | RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
1.1078 0.1301 -0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 -0.4470 0.1261 P 0 0 0 0 0 0 0 0 0 0 0 0
2.6780 -1.3021 1.3633 O 0 0 0 0 0 1 0 0 0 0 0 0
2.8011 -1.5169 -1.1631 O 0 0 0 0 ... | 1,003 | -1.59712 | -0.550081 | -1.71427 | -1.420434 | 6.54978 | 7.970215 | -17,512.909955 |
768 | O=P(O)(O)O | RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
1.5513 0.2443 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 -0.7346 -0.2893 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8085 -2.0148 0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 -0.8810 -1.8905 O 0 0 0 0 ... | 1,004 | 0.009916 | 2.106813 | -0.492691 | -8.302194 | 0.517016 | 8.81921 | -17,527.639779 |
771 | N[C@H](C(=O)O)[C@@H](O)COP(=O)(O)O | RDKit 3D
13 12 0 0 1 0 0 0 0 0999 V2000
1.1348 0.0110 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 -0.7838 -1.8125 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6802 -2.2978 -1.6958 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0406 -3.0930 -2.8663 C 0 0 0 0 ... | 1,007 | 2.534127 | 2.08133 | 2.771094 | -7.061354 | 0.247624 | 7.308978 | -29,420.704813 |
773 | NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c1NC=O | RDKit 3D
24 25 0 0 1 0 0 0 0 0999 V2000
3.1486 -2.4798 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9516 -1.8506 1.4435 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 -1.4884 2.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8798 -1.9166 2.3567 C 0 0 0 0 ... | 1,011 | -0.348673 | -5.177308 | -7.422271 | -6.005553 | -0.492526 | 5.513027 | -44,287.800493 |
774 | NCCOP(=O)(O)O | RDKit 3D
8 7 0 0 0 0 0 0 0 0999 V2000
1.9418 -0.1532 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 -0.6950 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 0.1504 0.5460 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5372 0.0218 1.5781 P 0 0 0 0 ... | 1,015 | 0.411046 | -1.990758 | -3.996011 | -6.552502 | 0.81362 | 7.366122 | -21,173.08518 |
776 | O=C(O)c1ccccc1C(=O)O | RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-0.5094 -1.1562 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 -0.0497 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 1.1904 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6585 1.3559 -0.1965 C 0 0 0 0 ... | 1,017 | -5.729048 | 2.240548 | -0.93238 | -7.129383 | -2.253103 | 4.87628 | -16,582.145613 |
779 | NCc1[nH]cc(CCC(=O)O)c1CC(=O)O | RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
-1.2344 -0.0780 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 0.9745 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9713 0.4050 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8305 -0.9780 -0.0839 C 0 0 0 0 ... | 1,021 | 2.330501 | -5.762221 | -7.623783 | -5.825958 | 0.046259 | 5.872217 | -21,766.742588 |
780 | O=P(O)(O)OP(=O)(O)O | RDKit 3D
9 8 0 0 0 0 0 0 0 0999 V2000
2.0092 -1.4225 0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 -0.6387 -0.3314 P 0 0 0 0 0 0 0 0 0 0 0 0
4.1094 -1.3986 -1.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1239 0.3062 -1.2072 O 0 0 0 0 ... | 1,023 | 1.446894 | 2.998977 | -2.249188 | -8.67499 | 0.038096 | 8.713085 | -32,976.283359 |
781 | O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2 | RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
2.4480 -1.1461 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 -1.2649 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2585 -0.0774 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 1.1496 -0.2297 C 0 0 0 0 ... | 1,024 | -2.384704 | -2.82338 | 0.537815 | -7.118498 | -3.774219 | 3.344279 | -33,971.248148 |
782 | NC1=N[C@H]2NC=C([C@@H](O)[C@@H]3O[P@]([O])(=O)OC[C@H]3O)N[C@H]2C(=O)N1 | RDKit 3D
23 25 0 0 1 0 0 0 0 0999 V2000
3.0592 -1.8250 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 -2.8703 -1.9629 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6126 -2.3400 -1.9524 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5419 -1.0872 -2.6378 O 0 0 0 0 ... | 1,025 | -12.222535 | -5.094942 | 3.101546 | -1.86398 | 2.0082 | 3.87218 | -41,684.776574 |
783 | NC1=N[C@H]2NC=C([C@@H](O)[C@@H]3O[P@](=O)(O)OC[C@H]3O)N[C@H]2C(=O)N1 | RDKit 3D
23 25 0 0 1 0 0 0 0 0999 V2000
-1.2665 -5.7853 -3.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7559 -4.5242 -2.5458 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4126 -3.3812 -3.5338 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2567 -3.4017 -4.6985 O 0 0 0 0 ... | 1,026 | -6.621582 | 0.088093 | 5.992102 | -4.838184 | -1.142878 | 3.695306 | -41,699.324495 |
784 | CC(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C | RDKit 3D
23 26 0 0 1 0 0 0 0 0999 V2000
13.4785 -7.5560 7.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8932 -6.2182 6.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6046 -5.2395 6.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3834 -6.1627 6.6561 C 0 0 1 0 ... | 1,027 | -2.55403 | -2.885762 | 1.050001 | -6.157936 | -0.351027 | 5.80691 | -26,393.624942 |
786 | NC[C@@H](O)CC[C@H](N)C(=O)O | RDKit 3D
11 10 0 0 1 0 0 0 0 0999 V2000
1.3763 -0.1454 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5941 1.1739 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6467 2.1711 -0.3317 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3120 2.5918 -1.7787 C 0 0 0 0 ... | 1,029 | 1.746335 | -4.206473 | 2.334326 | -6.454541 | 0.631304 | 7.085845 | -15,571.223319 |
787 | C[C@H](O)CO | RDKit 3D
5 4 0 0 1 0 0 0 0 0999 V2000
0.9658 0.0649 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4855 0.0280 0.0534 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9999 0.0188 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4120 0.0730 -1.4181 O 0 0 0 0 ... | 1,030 | -2.392835 | 0.954731 | 0.307447 | -6.971557 | 1.64901 | 8.620567 | -7,335.13337 |
788 | CCCO | RDKit 3D
4 3 0 0 0 0 0 0 0 0999 V2000
1.0330 -0.0180 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5633 -0.0368 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0949 -0.9241 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5163 -0.9980 -1.2460 O 0 0 0 0 ... | 1,031 | -0.887155 | 1.459598 | -0.039575 | -7.102171 | 2.100719 | 9.20289 | -5,288.482332 |
790 | CCC(=O)OP(=O)(O)O | RDKit 3D
9 8 0 0 0 0 0 0 0 0999 V2000
1.0367 -0.4020 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5413 -0.4044 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9833 0.6926 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2540 1.5549 -0.8238 O 0 0 0 0 ... | 1,034 | -1.653252 | -0.863394 | 3.665571 | -8.343011 | -0.906139 | 7.436872 | -22,751.688988 |
793 | O=c1[nH]cc([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1 | RDKit 3D
21 22 0 0 1 0 0 0 0 0999 V2000
0.4072 1.0786 1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4924 1.8895 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8819 1.8327 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7930 2.5492 1.0285 O 0 0 0 0 ... | 1,042 | 2.021979 | -0.67502 | -2.411156 | -6.824615 | -1.412271 | 5.412344 | -40,238.566785 |
795 | c1ncc2[nH]cnc2n1 | RDKit 3D
9 10 0 0 0 0 0 0 0 0999 V2000
0.9679 1.4111 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 0.7469 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2535 -0.6713 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8747 -1.3889 -0.0012 N 0 0 0 0 ... | 1,044 | -3.252572 | 4.670818 | 0.000184 | -6.840942 | -1.376896 | 5.464046 | -11,209.464266 |
796 | NCCCCN | RDKit 3D
6 5 0 0 0 0 0 0 0 0999 V2000
1.2516 -0.0866 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 -0.1797 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0654 -1.5273 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3797 -2.6259 1.4172 N 0 0 0 0 ... | 1,045 | 0.050738 | -0.041403 | 0.014765 | -6.138888 | 2.149699 | 8.288588 | -7,323.567533 |
798 | O=C(O)c1cnccn1 | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
-1.3104 -0.0684 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6538 1.1625 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 1.2381 0.1218 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3468 0.0822 0.0038 C 0 0 0 0 ... | 1,047 | -4.284288 | 2.100847 | 0.277035 | -7.377006 | -2.419092 | 4.957914 | -12,323.699913 |
799 | c1cn[nH]c1 | RDKit 3D
5 5 0 0 0 0 0 0 0 0999 V2000
-1.1926 0.0195 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3665 1.1267 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9053 0.6480 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9701 -0.7011 0.0071 N 0 0 0 0 ... | 1,048 | -0.443832 | 2.24305 | -0.005692 | -6.62053 | 0.655794 | 7.276324 | -6,155.177068 |
800 | c1ccncc1 | RDKit 3D
6 6 0 0 0 0 0 0 0 0999 V2000
-1.4112 -0.0767 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7624 1.1573 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6333 1.1734 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 0.0691 0.0603 N 0 0 0 0 ... | 1,049 | -2.187843 | -0.113623 | -0.061347 | -6.873596 | -0.609535 | 6.264061 | -6,756.178004 |
801 | Cc1ncc(CO)c(C=O)c1O | RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
1.0065 -0.0561 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 -0.0584 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1552 1.0998 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5023 1.1090 0.0231 C 0 0 0 0 ... | 1,050 | 3.151233 | 1.160246 | -0.895857 | -6.402839 | -2.253103 | 4.149736 | -16,073.070427 |
802 | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
0.5083 -0.2689 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 -0.2837 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6617 0.8679 0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0081 0.8675 0.1894 C 0 0 0 0 ... | 1,051 | -1.023384 | -0.719195 | 1.512207 | -6.699443 | -2.579639 | 4.119804 | -31,521.490044 |
804 | Cc1ncc(COP(=O)(O)O)c(CN)c1O | RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
0.8784 0.0595 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3775 0.0661 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0164 1.2360 -0.1759 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3484 1.2459 -0.0498 C 0 0 0 0 ... | 1,053 | 3.752366 | -1.809186 | -0.95799 | -5.910313 | -0.661237 | 5.249076 | -31,013.719872 |
808 | Oc1cccc(O)c1O | RDKit 3D
9 9 0 0 0 0 0 0 0 0999 V2000
-1.1953 -0.6937 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 -1.4092 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2110 -0.7108 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2182 0.6819 -0.0653 C 0 0 0 0 ... | 1,057 | 1.498808 | -2.557415 | 0.237004 | -5.594661 | 0.508853 | 6.103514 | -12,460.053406 |
809 | [O][P@@](=O)(O)OP(=O)(O)O | RDKit 3D
9 8 0 0 0 0 0 0 0 0999 V2000
2.0186 1.0024 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -0.1450 0.6457 P 0 0 0 0 0 0 0 0 0 0 0 0
2.9122 -0.5846 2.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 -1.3452 -0.4263 O 0 0 0 0 ... | 1,058 | 2.605234 | -0.172364 | -1.437588 | -3.398702 | 4.85179 | 8.250492 | -32,962.70182 |
812 | [O]P([O])([O])=O | RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
1.3697 -0.1016 -0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 0.1311 0.3519 P 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 1.6273 0.9164 O 0 0 0 0 0 1 0 0 0 0 0 0
2.6754 -0.8998 1.5745 O 0 0 0 0 ... | 1,061 | -0.000057 | -0.000362 | -0.000772 | 12.198864 | 21.12964 | 8.930777 | -17,464.603506 |
813 | COc1c(O)c(C)c(C/C=C(\C)CCC=C(C)C)c(O)c1OC | RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
2.7571 0.4543 -2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3150 -0.2244 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3697 0.4101 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -0.3025 1.0476 C 0 0 0 0 ... | 1,062 | -0.005944 | -0.175775 | -0.63136 | -5.142952 | 0.149663 | 5.292614 | -28,346.388423 |
815 | O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1 | RDKit 3D
13 13 0 0 1 0 0 0 0 0999 V2000
0.7558 1.2462 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 1.2761 0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4577 0.0338 -0.3515 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8018 -1.2688 0.1356 C 0 0 1 0 ... | 1,064 | -0.585075 | -0.201098 | 3.293694 | -7.02598 | -0.204085 | 6.821894 | -19,736.250657 |
816 | C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | RDKit 3D
24 27 0 0 1 0 0 0 0 0999 V2000
-0.6154 1.4210 3.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 1.0352 3.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 1.9565 2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0206 1.5369 3.0799 C 0 0 0 0 ... | 1,065 | -1.606342 | -3.279409 | -1.788797 | -5.659968 | -1.246281 | 4.413687 | -28,204.0738 |
817 | O=C(O)c1cccnc1C(=O)O | RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
-1.1075 -0.6068 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0620 -1.3498 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 -0.6949 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2878 0.7056 0.1032 C 0 0 0 0 ... | 1,066 | -4.828802 | -1.528222 | 1.991932 | -7.442314 | -2.095277 | 5.347037 | -17,018.469829 |
818 | CSC | RDKit 3D
3 2 0 0 0 0 0 0 0 0999 V2000
0.9880 -0.0857 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 -0.0099 -0.1302 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 -0.8593 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 0
M END
| 1,068 | -0.994383 | -0.675603 | 1.233061 | -5.904871 | 1.19458 | 7.09945 | -13,007.418594 |
820 | CC1=C(/C=C/C(C)=C\C=C\C(C)=C/CO)C(C)(C)CCC1 | RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
0.2150 -0.3642 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6805 -0.5511 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 0.3016 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8740 -0.0197 -0.5577 C 0 0 0 0 ... | 1,071 | 0.94898 | -2.164991 | -1.10484 | -5.077644 | -1.567376 | 3.510269 | -23,275.413499 |
822 | O=P(O)(O)OC[C@@H]1O[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]1O | RDKit 3D
18 18 0 0 1 0 0 0 0 0999 V2000
0.9580 -1.2779 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 -2.6168 0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0252 -3.6114 -0.8327 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2956 -4.8365 0.0760 C 0 0 1 0 ... | 1,073 | -0.50848 | 1.811094 | -2.681054 | -7.287209 | 0.272114 | 7.559323 | -46,478.442987 |
824 | CC(=O)S[C@H](CCS)CCCCC(N)=O | RDKit 3D
15 14 0 0 1 0 0 0 0 0999 V2000
1.8779 0.9844 1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 0.9569 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 0.4128 1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 1.8051 -0.2328 S 0 0 0 0 ... | 1,076 | -3.560284 | 0.897069 | -1.709451 | -6.375628 | -0.579603 | 5.796025 | -37,935.800091 |
825 | C[S@@H](CCC(=O)C(=O)O)C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O | RDKit 3D
27 29 0 0 1 0 0 0 0 0999 V2000
3.5377 3.5303 3.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5320 2.7683 5.1792 S 0 0 1 0 0 0 0 0 0 0 0 0
3.7725 1.0979 5.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3965 0.2954 6.4693 C 0 0 0 0 ... | 1,077 | -10.873461 | 7.668412 | 1.975152 | -8.204233 | -5.575613 | 2.62862 | -46,440.403475 |
827 | C[S@@H](CC[C@H](N)C(=O)O)C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O | RDKit 3D
27 29 0 0 1 0 0 0 0 0999 V2000
5.8563 3.7340 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0426 2.2816 0.4077 S 0 0 1 0 0 0 0 0 0 0 0 0
4.3503 2.9297 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2395 3.9863 -1.1126 C 0 0 0 0 ... | 1,079 | -9.984364 | 2.480539 | -11.397852 | -8.040964 | -3.768777 | 4.272187 | -45,933.230938 |
828 | N[C@@H](CSCC(=O)O)C(=O)O | RDKit 3D
11 10 0 0 1 0 0 0 0 0999 V2000
0.6222 0.5017 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 0.9365 1.3495 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5302 -0.0350 2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2639 -1.1951 2.3201 O 0 0 0 0 ... | 1,080 | -4.829993 | 2.967821 | 2.121408 | -6.857269 | -0.778246 | 6.079023 | -25,844.967528 |
829 | C[C@@](O)(CC(=O)O)C(=O)O | RDKit 3D
10 9 0 0 1 0 0 0 0 0999 V2000
0.9967 -0.1742 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 0.0352 -0.1150 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2510 -1.1483 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 -2.5671 0.2469 C 0 0 0 0 ... | 1,081 | -1.061483 | 5.347263 | 2.034581 | -7.142989 | -0.718381 | 6.424608 | -15,550.833763 |
831 | C[C@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O | RDKit 3D
25 24 0 0 1 0 0 0 0 0999 V2000
3.5335 -6.2229 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -5.2575 1.1379 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8659 -3.8195 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9531 -3.3244 1.8824 O 0 0 0 0 ... | 1,083 | -2.965348 | 1.134372 | -5.100295 | -6.674953 | -1.093898 | 5.581055 | -45,506.022333 |
832 | [O]S(=O)(=O)[S] | RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
1.1531 0.1355 -0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6613 0.1747 -0.0534 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 0.4244 1.3404 O 0 0 0 0 0 1 0 0 0 0 0 0
3.3765 -1.7402 -0.6915 S 0 0 0 0 ... | 1,084 | -0.500142 | 1.338628 | 0.446454 | 4.609609 | 10.285904 | 5.676295 | -27,808.400473 |
834 | CNCC(=O)O | RDKit 3D
6 5 0 0 0 0 0 0 0 0999 V2000
2.7115 0.7388 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8074 -0.1593 0.5758 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3962 -1.3563 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5629 -1.9072 -0.9988 C 0 0 0 0 ... | 1,088 | -2.45219 | 3.375625 | 3.407828 | -6.889923 | 0.481642 | 7.371564 | -8,809.149143 |
839 | O=C(O)C1=C[C@H](O)[C@H](O)[C@@H](O)C1 | RDKit 3D
12 12 0 0 1 0 0 0 0 0999 V2000
-1.0173 1.0442 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 1.3965 -0.2602 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4098 0.3968 0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1296 -1.0312 -0.1243 C 0 0 2 0 ... | 1,094 | 3.287587 | 2.201768 | 1.734979 | -7.172921 | -1.189138 | 5.983784 | -17,655.867088 |
841 | [O]S([O])=O | RDKit 3D
4 3 0 0 0 0 0 0 0 0999 V2000
1.1781 0.0027 0.0142 O 0 0 0 0 0 1 0 0 0 0 0 0
2.4876 -0.4063 -0.1682 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 -1.0804 0.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1353 -0.1416 -1.3622 O 0 0 0 0 ... | 1,099 | 0.00114 | 0.004498 | 0.002332 | 9.695416 | 11.213812 | 1.518395 | -16,961.591721 |
843 | O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)CO | RDKit 3D
12 11 0 0 1 0 0 0 0 0999 V2000
0.2152 0.2003 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3666 0.2820 -1.1685 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4388 -1.1023 -1.8200 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3146 -1.0665 -3.3541 C 0 0 1 0 ... | 1,101 | -1.330827 | 0.360861 | 3.744327 | -7.058633 | -1.238118 | 5.820515 | -18,698.136205 |
846 | CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO | RDKit 3D
21 20 0 0 1 0 0 0 0 0999 V2000
0.9158 -13.6667 2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 -12.2633 2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0621 -12.2728 2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6831 -10.8719 2.1673 C 0 0 0 0 ... | 1,104 | 0.815992 | 0.389552 | 1.254865 | -6.274945 | 0.770082 | 7.045028 | -24,854.184366 |
847 | CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C=C(\C)CC/C=C(\C)CCC=C(C)C | RDKit 3D
30 29 0 0 0 0 0 0 0 0999 V2000
-7.9024 0.7480 -5.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8455 1.4377 -4.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0947 0.8409 -3.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1109 -0.5920 -3.0334 C 0 0 0 0 ... | 1,105 | -0.116748 | 0.218 | -0.154572 | -5.817794 | 0.696611 | 6.514406 | -31,925.406129 |
850 | O=C(O)CCC(=O)O | RDKit 3D
8 7 0 0 0 0 0 0 0 0999 V2000
1.3559 0.0159 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7087 1.3716 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8621 2.4499 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 2.8941 -1.4315 O 0 0 0 0 ... | 1,110 | -0.655506 | -5.680522 | 2.307046 | -7.121219 | -0.802736 | 6.318484 | -12,434.250452 |
851 | O=CCCC(=O)O | RDKit 3D
7 6 0 0 0 0 0 0 0 0999 V2000
0.9074 -0.1571 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3757 1.0235 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1473 1.1941 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6869 2.1469 0.3033 O 0 0 0 0 ... | 1,112 | 4.910095 | -2.308465 | -0.963439 | -7.102171 | -1.69799 | 5.404181 | -10,386.797857 |
854 | O=P(O)(O)OC[C@@H]1O[C@@](CO)(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O | RDKit 3D
27 28 0 0 1 0 0 0 0 0999 V2000
-4.9799 4.7569 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4668 4.7801 -1.9806 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6840 5.7468 -1.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3435 5.1607 0.3139 C 0 0 1 0 ... | 1,116 | -0.200449 | 0.9704 | -2.180414 | -7.064076 | 0.753755 | 7.817831 | -50,765.534051 |
856 | O=S(=O)(O)O | RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
1.1739 -0.0807 0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 -0.1124 0.2449 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 0.4913 1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 -1.4118 -0.2888 O 0 0 0 0 ... | 1,118 | -2.173607 | 1.573823 | -1.416463 | -9.104929 | 0.076192 | 9.181121 | -19,053.494531 |
858 | O=C[C@H](O)C(=O)O | RDKit 3D
7 6 0 0 1 0 0 0 0 0999 V2000
1.0666 -0.1072 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0491 0.0710 -1.8370 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 -0.1278 0.1086 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5058 -1.4581 0.8896 C 0 0 0 0 ... | 1,122 | 0.401941 | 1.981578 | -1.268183 | -7.660005 | -1.844932 | 5.815073 | -11,363.578638 |
859 | NCCS(=O)(=O)O | RDKit 3D
7 6 0 0 0 0 0 0 0 0999 V2000
0.6698 -0.2537 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2514 1.1871 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 -0.3165 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 2.9018 0.9342 O 0 0 0 0 ... | 1,123 | 2.781754 | 0.671326 | -1.658045 | -6.968836 | 0.832668 | 7.801504 | -20,652.388433 |
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