| 1 | Acyclic (saturated / unsaturated) | 3 455 531 | 3 464 619 |
| 2 | Pure inorganic molecules | 12 630 | 12 630 |
| 3 | Monocyclic 3 membered saturated ring | 333 466 | 333 769 |
| 4 | Monocyclic 3 membered unsaturated ring | 5 711 | 5 719 |
| 5 | Monocyclic 4 membered saturated ring | 249 354 | 249 698 |
| 6 | Monocyclic 4 membered unsaturated ring | 9 553 | 9 564 |
| 7 | Monocyclic 5 membered saturated ring | 1 224 146 | 1 226 585 |
| 8 | Monocyclic 5 membered unsaturated ring | 153 678 | 154 067 |
| 9 | Monocyclic 5 membered aromatic ring | 2 708 | 2 721 |
| 10 | Pyrrole (Free) | 171 154 | 171 297 |
| 11 | Furan (Free) | 288 279 | 288 416 |
| 12 | Thiophene (Free) | 604 404 | 604 721 |
| 13 | Monocyclic 6 membered saturated ring | 2 452 169 | 2 455 604 |
| 14 | Monocyclic 6 membered unsaturated ring | 405 431 | 406 112 |
| 15 | Monocyclic 6 membered aromatic ring | 77 290 | 77 463 |
| 16 | Benzene (Free) | 26 496 311 | 26 518 526 |
| 17 | Pyridine (Free) | 5 221 873 | 5 226 074 |
| 18 | Monocyclic ≥7 membered saturated ring | 620 637 | 620 811 |
| 19 | Monocyclic ≥7 membered unsaturated ring | 118 401 | 118 628 |
| 20 | Multiple (≥2) main group elements in a ring | 16 304 254 | 16 316 229 |
| 21 | Bicyclic connected rings | 30 111 865 | 30 139 568 |
| 22 | Bicyclic fused 3+'n' membered [Any combinations] | 211 041 | 211 470 |
| 23 | Bicyclic fused 4+'n' membered [Any combinations] | 365 491 | 365 872 |
| 24 | Bicyclic fused 5+5 membered [Aromatic+Aromatic] | 216 117 | 216 257 |
| 25 | Bicyclic fused 5+5 membered [Aromatic+NA] | 168 626 | 168 744 |
| 26 | Bicyclic fused 5+6 membered [Aromatic+Aromatic] | 5 300 636 | 5 308 721 |
| 27 | Indole (Free) | 1 631 787 | 1 633 297 |
| 28 | Bicyclic fused 5+6 membered [Aromatic+ NA] | 1 079 827 | 1 080 474 |
| 29 | Bicyclic fused 5+6 membered [NA+Aromatic] | 3 620 404 | 3 623 863 |
| 30 | Bicyclic fused 5+(5/6/≥7) membered [NA+NA] | 1 962 058 | 1 967 466 |
| 31 | Bicyclic fused 5+≥7 membered [Aromatic+NA] | 167 017 | 167 166 |
| 32 | Bicyclic fused 6+6 membered [Aromatic+Aromatic] | 4 729 630 | 4 735 617 |
| 33 | Bicyclic fused 6+6 membered [Aromatic+ NA] | 3 658 454 | 3 661 200 |
| 34 | Bicyclic fused 6+6 membered [NA+ NA] | 885 091 | 886 565 |
| 35 | Bicyclic fused 6+≥7 membered [Any combinations] | 709 655 | 710 430 |
| 36 | Bicyclic fused ≥7+≥7 membered [Any combinations] | 16 923 | 16 948 |
| 37 | Bicyclic spiro | 1 133 303 | 1 134 992 |
| 38 | Tricyclic connected (1 ring aromatic) | 715 276 | 717 196 |
| 39 | Tricyclic connected (2 rings aromatic) | 3 448 581 | 3 453 343 |
| 40 | Tricyclic connected (3 rings aromatic) | 1 115 644 | 1 118 075 |
| 41 | Tricyclic connected (no aromatic rings) | 52 924 | 53 015 |
| 42 | Tricyclic fused (1 ring aromatic) | 809 585 | 811 559 |
| 43 | Tricyclic fused (2 rings aromatic) | 1 257 912 | 1 259 794 |
| 44 | Tricyclic fused (3 rings aromatic) | 609 406 | 610 313 |
| 45 | Tricyclic fused (no aromatic rings) | 579 092 | 579 853 |
| 46 | Tricyclic fused-connected [Any combinations] | 11 066 401 | 11 091 348 |
| 47 | Tetracyclic connected [Any combinations] | 873 036 | 874 357 |
| 48 | Tetracyclic fused [Any combinations] | 1 167 417 | 1 170 826 |
| 49 | Tetracyclic fused+connected [Any combinations] | 4 559 512 | 4 577 728 |
| 50 | Complex ring systems up to tetracyclic | 1 013 766 | 1 016 599 |
| 51 | Pentacyclic & above | 3 962 984 | 3 989 041 |
| 52 | 1 transition metal in a molecule | 56 796 | 60 921 |
| 53 | 2 transition metals in a molecule | 1 871 | 2 093 |
| 54 | ≥3 transition metals in a molecule | 303 | 343 |
| 55 | Mol.wt. =750.00-1200.99 Da | 2 973 899 | 3 015 907 |
| 56 | Mol.wt. ≥1201.00 Da | 730 133 | 743 354 |
| Total | 149 169 443 | 149 437 568 |