3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C147H148ClF3N20O29 — CID 160860974

About 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 160860974) has the molecular formula C147H148ClF3N20O29 and a molecular weight of 2751.36 g/mol. Its IUPAC name is 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 160860974
• Molecular Formula: C147H148ClF3N20O29
• Molecular Weight: 2751.36 g/mol
• Exact Mass: 2749.04
• IUPAC Name: 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(F)(F)F)cc1.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc2c(c1)OCO2.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(Cl)c1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC[C@H](CO)C3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC[C@H](O)C3)c2O)c(=O)c1=O)c1ccccc1
• InChI: InChI=1S/C30H29N5O5.C25H27N3O5.C24H25N3O5.C23H22F3N3O4.C23H23N3O6.C22H22ClN3O4/c1-2-21(19-9-4-3-5-10-19)32-24-25(28(38)27(24)37)33-22-13-8-11-20(26(22)36)29(39)34-15-17-35(18-16-34)30(40)23-12-6-7-14-31-23;1-2-18(16-7-4-3-5-8-16)26-20-21(24(32)23(20)31)27-19-10-6-9-17(22(19)30)25(33)28-12-11-15(13-28)14-29;1-2-17(14-7-4-3-5-8-14)25-19-20(23(31)22(19)30)26-18-10-6-9-16(21(18)29)24(32)27-12-11-15(28)13-27;1-4-15(12-8-10-13(11-9-12)23(24,25)26)27-17-18(21(32)20(17)31)28-16-7-5-6-14(19(16)30)22(33)29(2)3;1-4-14(12-8-9-16-17(10-12)32-11-31-16)24-18-19(22(29)21(18)28)25-15-7-5-6-13(20(15)27)23(30)26(2)3;1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(29)20(17)28)25-16-10-6-9-14(19(16)27)22(30)26(2)3/h3-14,21,32-33,36H,2,15-18H2,1H3;3-10,15,18,26-27,29-30H,2,11-14H2,1H3;3-10,15,17,25-26,28-29H,2,11-13H2,1H3;5-11,15,27-28,30H,4H2,1-3H3;5-10,14,24-25,27H,4,11H2,1-3H3;5-11,15,24-25,27H,4H2,1-3H3/t21-;15-,18+;15-,17+;;;/m100.../s1
• InChIKey: SKMBIDBDFBIFBZ-CSOCGLPBSA-N
• XLogP: 18.93
• TPSA: 684.56 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 42
• Rotatable Bonds: 44
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2751.36
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 160860974) is 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(F)(F)F)cc1.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc2c(c1)OCO2.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(Cl)c1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC[C@H](CO)C3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC[C@H](O)C3)c2O)c(=O)c1=O)c1ccccc1.

What is the InChIKey of 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is SKMBIDBDFBIFBZ-CSOCGLPBSA-N. The full InChI is InChI=1S/C30H29N5O5.C25H27N3O5.C24H25N3O5.C23H22F3N3O4.C23H23N3O6.C22H22ClN3O4/c1-2-21(19-9-4-3-5-10-19)32-24-25(28(38)27(24)37)33-22-13-8-11-20(26(22)36)29(39)34-15-17-35(18-16-34)30(40)23-12-6-7-14-31-23;1-2-18(16-7-4-3-5-8-16)26-20-21(24(32)23(20)31)27-19-10-6-9-17(22(19)30)25(33)28-12-11-15(13-28)14-29;1-2-17(14-7-4-3-5-8-14)25-19-20(23(31)22(19)30)26-18-10-6-9-16(21(18)29)24(32)27-12-11-15(28)13-27;1-4-15(12-8-10-13(11-9-12)23(24,25)26)27-17-18(21(32)20(17)31)28-16-7-5-6-14(19(16)30)22(33)29(2)3;1-4-14(12-8-9-16-17(10-12)32-11-31-16)24-18-19(22(29)21(18)28)25-15-7-5-6-13(20(15)27)23(30)26(2)3;1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(29)20(17)28)25-16-10-6-9-14(19(16)27)22(30)26(2)3/h3-14,21,32-33,36H,2,15-18H2,1H3;3-10,15,18,26-27,29-30H,2,11-14H2,1H3;3-10,15,17,25-26,28-29H,2,11-13H2,1H3;5-11,15,27-28,30H,4H2,1-3H3;5-10,14,24-25,27H,4,11H2,1-3H3;5-11,15,24-25,27H,4H2,1-3H3/t21-;15-,18+;15-,17+;;;/m100.../s1.

What are the key properties of 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?

3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 2751.36 g/mol, XLogP of 18.93, 44 rotatable bonds, 20 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[1-[4-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 160860974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).