List of small-molecule drugs
A curated list of widely known small-molecule drugs with structures, identifiers, and clinical-source cross references.
| Name | Formula | Drug status | SMILES | PubChem CID | ChEMBL ID |
|---|---|---|---|---|---|
| Aspirin | C9H8O4 | Approved small-molecule drug | CC(=O)Oc1ccccc1C(=O)O | 2244 | CHEMBL25 |
| Acetaminophen | C8H9NO2 | Approved small-molecule drug | CC(=O)NC1=CC=C(C=C1)O | 1983 | CHEMBL112 |
| Ibuprofen | C13H18O2 | Approved small-molecule drug | CC(C)Cc1ccc(cc1)C(C)C(=O)O | 3672 | CHEMBL521 |
| Metformin | C4H11N5 | Approved small-molecule drug | CN(C)C(=N)NC(=N)N | 4091 | CHEMBL1431 |
| Amoxicillin | C16H19N3O5S | Approved small-molecule drug | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C | 33613 | CHEMBL1082 |
| Atorvastatin | C33H35FN2O5 | Approved small-molecule drug | CC(C)c1c(c(c(n1CC[C@H](O)C[C@H](O)CC(=O)O)c2ccc(F)cc2)c3ccccc3)C(=O)Nc4ccccc4 | 60823 | CHEMBL1487 |
| Warfarin | C19H16O4 | Approved small-molecule drug | CC(=O)CC(C1=C(C=CC2=CC=CC=C12)O)C3=CC=CC=C3 | 54678486 | CHEMBL1464 |
| Losartan | C22H23ClN6O | Approved small-molecule drug | CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl | 3961 | CHEMBL191 |
| Omeprazole | C17H19N3O3S | Approved small-molecule drug | COC1=CC2=C(C=C1OC)N=C(N2)S(=O)CC3=NC=C(C(=C3C)OC)C | 4594 | CHEMBL1503 |
| Fluoxetine | C17H18F3NO | Approved small-molecule drug | CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F | 3386 | CHEMBL41 |
| Caffeine | C8H10N4O2 | Small-molecule stimulant | CN1C=NC2=C1C(=O)N(C(=O)N2C)C | 2519 | CHEMBL113 |
| Diphenhydramine | C17H21NO | Approved small-molecule drug | CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 | 3100 | CHEMBL657 |
| Lisinopril | C21H31N3O5 | Approved small-molecule drug | C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O | 5362119 | CHEMBL419213 |
| Amlodipine | C20H25ClN2O5 | Approved small-molecule drug | CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN | 2162 | CHEMBL1491 |
| Simvastatin | C25H38O5 | Approved small-molecule drug | CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C | 54454 | CHEMBL1064 |
| Ciprofloxacin | C17H18FN3O3 | Approved small-molecule drug | C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O | 2764 | CHEMBL8 |
| Naproxen | C14H14O3 | Approved small-molecule drug | C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O | 156391 | CHEMBL154 |
| Diclofenac | C14H11Cl2NO2 | Approved small-molecule drug | C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl | 3033 | CHEMBL139 |
| Loratadine | C22H23ClN2O2 | Approved small-molecule drug | CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 | 3957 | CHEMBL998 |
| Cetirizine | C21H25ClN2O3 | Approved small-molecule drug | C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl | 2678 | CHEMBL1000 |
| Sertraline | C17H17Cl2N | Approved small-molecule drug | CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl | 68617 | CHEMBL809 |
| Citalopram | C20H21FN2O | Approved small-molecule drug | CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F | 2771 | CHEMBL549 |
| Escitalopram | C20H21FN2O | Approved small-molecule drug | CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F | 146570 | CHEMBL1508 |
| Metoprolol | C15H25NO3 | Approved small-molecule drug | CC(C)NCC(COC1=CC=C(C=C1)CCOC)O | 4171 | CHEMBL13 |
| Atenolol | C14H22N2O3 | Approved small-molecule drug | CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O | 2249 | CHEMBL24 |
| Propranolol | C16H21NO2 | Approved small-molecule drug | CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O | 4946 | CHEMBL27 |
| Furosemide | C12H11ClN2O5S | Approved small-molecule drug | C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl | 3440 | CHEMBL35 |
| Hydrochlorothiazide | C7H8ClN3O4S2 | Approved small-molecule drug | C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl | 3639 | CHEMBL435 |
| Clopidogrel | C16H16ClNO2S | Approved small-molecule drug | COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 | 60606 | CHEMBL1771 |
| Rosuvastatin | C22H28FN3O6S | Approved small-molecule drug | CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C | 446157 | CHEMBL1496 |
| Pravastatin | C23H36O7 | Approved small-molecule drug | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O | 54687 | CHEMBL1144 |
| Azithromycin | C38H72N2O12 | Approved small-molecule drug | CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O | 447043 | CHEMBL529 |
| Doxycycline | C22H24N2O8 | Approved small-molecule drug | C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O | 54671203 | CHEMBL1200699 |
| Cephalexin | C16H17N3O4S | Approved small-molecule drug | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O | 27447 | CHEMBL1200544 |
| Gabapentin | C9H17NO2 | Approved small-molecule drug | C1CCC(CC1)(CC(=O)O)CN | 3446 | CHEMBL940 |
| Pregabalin | C8H17NO2 | Approved small-molecule drug | CC(C)C[C@@H](CC(=O)O)CN | 5486971 | CHEMBL1059 |
| Albuterol | C13H21NO3 | Approved small-molecule drug | CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O | 2083 | CHEMBL714 |
| Ketorolac | C15H13NO3 | Approved small-molecule drug | C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O | 3826 | - |
| Celecoxib | C17H14F3N3O2S | Approved small-molecule drug | CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F | 2662 | - |
| Glipizide | C21H27N5O4S | Approved small-molecule drug | CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3 | 3478 | - |
| Glyburide | C23H28ClN3O5S | Approved small-molecule drug | COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3 | 3488 | - |
| Sitagliptin | C16H15F6N5O | Approved small-molecule drug | C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N | 4369359 | - |
| Empagliflozin | C23H27ClO7 | Approved small-molecule drug | C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl | 11949646 | - |
| Canagliflozin | C24H25FO5S | Approved small-molecule drug | CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F | 24812758 | - |
| Lovastatin | C24H36O5 | Approved small-molecule drug | CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C | 53232 | - |
| Ezetimibe | C24H21F2NO3 | Approved small-molecule drug | C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O | 150311 | - |
| Apixaban | C25H25N5O4 | Approved small-molecule drug | COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N | 10182969 | - |
| Rivaroxaban | C19H18ClN3O5S | Approved small-molecule drug | C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl | 9875401 | - |
| Dabigatran | C25H25N7O3 | Approved small-molecule drug | CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N | 216210 | - |
| Ticagrelor | C23H28F2N6O4S | Approved small-molecule drug | CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F | 9871419 | - |
| Prasugrel | C20H20FNO3S | Approved small-molecule drug | CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 | 6918456 | - |
| Enalapril | C20H28N2O5 | Approved small-molecule drug | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O | 5388962 | - |
| Ramipril | C23H32N2O5 | Approved small-molecule drug | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O | 5362129 | - |
| Valsartan | C24H29N5O3 | Approved small-molecule drug | CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O | 60846 | - |
| Irbesartan | C25H28N6O | Approved small-molecule drug | CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 | 3749 | - |
| Olmesartan | C24H26N6O3 | Approved small-molecule drug | CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O | 158781 | - |
| Nifedipine | C17H18N2O6 | Approved small-molecule drug | CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC | 4485 | - |
| Diltiazem | C22H26N2O4S | Approved small-molecule drug | CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC | 39186 | - |
| Verapamil | C27H38N2O4 | Approved small-molecule drug | CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC | 2520 | - |
| Carvedilol | C24H26N2O4 | Approved small-molecule drug | COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O | 2585 | - |
| Bisoprolol | C18H31NO4 | Approved small-molecule drug | CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O | 2405 | - |
| Chlorthalidone | C14H11ClN2O4S | Approved small-molecule drug | C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O | 2732 | - |
| Spironolactone | C24H32O4S | Approved small-molecule drug | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C | 5833 | - |
| Eplerenone | C24H30O6 | Approved small-molecule drug | C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC | 443872 | - |
| Ampicillin | C16H19N3O4S | Approved small-molecule drug | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C | 6249 | - |
| Cefuroxime | C16H16N4O8S | Approved small-molecule drug | CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O | 5479529 | - |
| Ceftriaxone | C18H18N8O7S3 | Approved small-molecule drug | CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O | 5479530 | - |
| Clarithromycin | C38H69NO13 | Approved small-molecule drug | CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O | 84029 | - |
| Erythromycin | C37H67NO13 | Approved small-molecule drug | CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O | 12560 | - |
| Minocycline | C23H27N3O7 | Approved small-molecule drug | CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C | 54675783 | - |
| Levofloxacin | C18H20FN3O4 | Approved small-molecule drug | C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O | 149096 | - |
| Moxifloxacin | C21H24FN3O4 | Approved small-molecule drug | COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O | 152946 | - |
| Trimethoprim | C14H18N4O3 | Approved small-molecule drug | COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N | 5578 | - |
| Sulfamethoxazole | C10H11N3O3S | Approved small-molecule drug | CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N | 5329 | - |
| Metronidazole | C6H9N3O3 | Approved small-molecule drug | CC1=NC=C(N1CCO)[N+](=O)[O-] | 4173 | - |
| Clindamycin | C18H33ClN2O5S | Approved small-molecule drug | CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl | 446598 | - |
| Fluconazole | C13H12F2N6O | Approved small-molecule drug | C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O | 3365 | - |
| Acyclovir | C8H11N5O3 | Approved small-molecule drug | C1=NC2=C(N1COCCO)N=C(NC2=O)N | 135398513 | - |
| Valacyclovir | C13H20N6O4 | Approved small-molecule drug | CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N | 135398742 | - |
| Oseltamivir | C16H28N2O4 | Approved small-molecule drug | CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC | 65028 | - |
| Esomeprazole | C17H19N3O3S | Approved small-molecule drug | CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C(N2)C=C(C=C3)OC | 9568614 | - |
| Pantoprazole | C16H15F2N3O4S | Approved small-molecule drug | COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC | 4679 | - |
| Lansoprazole | C16H14F3N3O2S | Approved small-molecule drug | CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F | 3883 | - |
| Famotidine | C8H15N7O2S3 | Approved small-molecule drug | C1=C(N=C(S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N | 5702160 | - |
| Ranitidine | C13H22N4O3S | Approved small-molecule drug | CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C | 3001055 | - |
| Ondansetron | C18H19N3O | Approved small-molecule drug | CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C | 4595 | - |
| Promethazine | C17H20N2S | Approved small-molecule drug | CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C | 4927 | - |
| Metoclopramide | C14H22ClN3O2 | Approved small-molecule drug | CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl | 4168 | - |
| Loperamide | C29H33ClN2O2 | Approved small-molecule drug | CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4 | 3955 | - |
| Senna | C42H38O20 | Approved small-molecule drug | C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O | 73111 | - |
| Paroxetine | C19H20FNO3 | Approved small-molecule drug | C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 | 43815 | - |
| Venlafaxine | C17H27NO2 | Approved small-molecule drug | CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O | 5656 | - |
| Duloxetine | C18H19NOS | Approved small-molecule drug | CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 | 60835 | - |
| Bupropion | C13H18ClNO | Approved small-molecule drug | CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C | 444 | - |
| Mirtazapine | C17H19N3 | Approved small-molecule drug | CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 | 4205 | - |
| Trazodone | C19H22ClN5O | Approved small-molecule drug | C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl | 5533 | - |
| Amitriptyline | C20H23N | Approved small-molecule drug | CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 | 2160 | - |
| Nortriptyline | C19H21N | Approved small-molecule drug | CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 | 4543 | - |
| Haloperidol | C21H23ClFNO2 | Approved small-molecule drug | C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F | 3559 | - |
| Risperidone | C23H27FN4O2 | Approved small-molecule drug | CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F | 5073 | - |
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Methodology
ChEMBL is the molecule and bioactivity backbone; PubChem supplies compound identifiers and structures. FDA Drugs@FDA, Orange Book, and RxNorm should be used to validate approval status and clinical naming for expanded releases.
Expansion plan
Expand into approved, withdrawn, investigational, and clinical-phase filters. Avoid DrugBank as a redistribution source unless licensing is reviewed because its downloadable datasets are account-gated and non-commercial for academic access.
Sources
ChEMBL
Manually curated bioactive and drug-like molecule data, including drug status and ChEMBL identifiers.
PubChem
Canonical compound identifiers, names, formulas, structures, SMILES, and downloadable compound records.
FDA Drugs@FDA
Official FDA application, product, ingredient, and marketing-status data for approved drug products.
FDA Orange Book
Approved drug products, active ingredients, application numbers, RLD/RS flags, and therapeutic equivalence context.
RxNorm
Normalized clinical drug names and prescribable medication vocabulary.
RDKit
Derived descriptors such as molecular weight, LogP, TPSA, hydrogen-bond counts, and canonicalized structures.