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A1LVE
A1LVE
Name:(3S,6S)-3-(2-methylpropyl)-6-[(2S)-4-oxidanylbutan-2-yl]piperazine-2,5-dione
Formula:C12 H22 N2 O3
SMILES:CC(C)C[CH]1NC(=O)[CH](NC1=O)[CH](C)CCO
InChi:InChI=1S/C12H22N2O3/c1-7(2)6-9-11(16)14-10(12(17)13-9)8(3)4-5-15/h7-10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)
Definition date:2023-12-20
Last modified:2025-05-23
Release date:2025-05-28
Identifier:(3~{S},6~{S})-3-(2-methylpropyl)-6-[(2~{S})-4-oxidanylbutan-2-yl]piperazine-2,5-dione
DXU
DXU
Name:Dicloxacillin, open form
Formula:C19 H25 Cl2 N3 O5 S
SMILES:O=C(NC(C=O)C1SC(C(N1)C(O)O)(C)C)C3C(c2c(Cl)cccc2Cl)NOC3C
InChi:InChI=1S/C19H25Cl2N3O5S/c1-8-12(14(24-29-8)13-9(20)5-4-6-10(13)21)16(26)22-11(7-25)17-23-15(18(27)28)19(2,3)30-17/h4-8,11-12,14-15,17-18,23-24,27-28H,1-3H3,(H,22,26)/t8-,11-,12+,14-,15+,17-/m1/s1
Synonyms:dicloxacillin - open form
Definition date:2014-08-25
Last modified:2025-05-21
Release date:2014-09-17
Identifier:(3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4-(dihydroxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxoethyl}-5-methyl-1,2-oxazolidine-4-carboxamide
F6Z
F6Z
Name:3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-CARBOXYLIC ACID
Formula:C21 H12 O7
SMILES:O=C(O)c1cc2c(cc1)C4(OC2=O)c5ccc(O)cc5Oc3cc(O)ccc34
InChi:InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)
Definition date:2010-07-30
Last modified:2025-05-21
Identifier:3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
PDC
PDC
Name:PYRIDINE-2,6-DICARBOXYLIC ACID
Formula:C7 H5 N O4
SMILES:O=C(O)c1nc(C(=O)O)ccc1
InChi:InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
Synonyms:DIPICOLINIC ACID
Definition date:1999-07-08
Last modified:2025-05-20
Identifier:pyridine-2,6-dicarboxylic acid
QOL
QOL
Name:8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carbaldehyde
Formula:C14 H16 N2 O5
SMILES:Nc1cccc2c(OCC(CO)CO)cc(nc12)C(O)=O
InChi:InChI=1S/C14H16N2O5/c15-10-3-1-2-9-12(21-7-8(5-17)6-18)4-11(14(19)20)16-13(9)10/h1-4,8,17-18H,5-7,15H2,(H,19,20)
Definition date:2016-06-03
Last modified:2025-05-19
Release date:2017-06-21
Identifier:8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carboxylic acid
A1A2F
A1A2F
Name:[(2R,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Formula:C13 H18 N4 O
SMILES:OCC1C(C)CCCN1c1ncnc2[NH]ccc12
InChi:InChI=1S/C13H18N4O/c1-9-3-2-6-17(11(9)7-18)13-10-4-5-14-12(10)15-8-16-13/h4-5,8-9,11,18H,2-3,6-7H2,1H3,(H,14,15,16)/t9-,11-/m0/s1
Definition date:2024-08-16
Last modified:2025-05-16
Release date:2025-05-21
Identifier:[(2R,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
YO0
YO0
Name:1-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indol-2-yl]-2,2-bis(oxidanyl)ethanone
Formula:C35 H33 N3 O5
SMILES:Cn1nc(COc2ccccc2)c(c1C)c3cccc4c(CCCOc5cccc6ccccc56)c([nH]c34)C(=O)C(O)O
InChi:InChI=1S/C35H33N3O5/c1-22-31(29(37-38(22)2)21-43-24-13-4-3-5-14-24)28-17-9-16-26-27(33(36-32(26)28)34(39)35(40)41)18-10-20-42-30-19-8-12-23-11-6-7-15-25(23)30/h3-9,11-17,19,35-36,40-41H,10,18,20-21H2,1-2H3
Definition date:2023-12-07
Last modified:2025-05-16
Release date:2025-05-21
Identifier:1-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indol-2-yl]-2,2-bis(oxidanyl)ethanone
A1ASF
A1ASF
Name:4-[5-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1,2,5-oxadiazol-3-yl]-1~{H}-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol
Formula:C6 H2 N8 O4 S
SMILES:Sc1nonc1c1n[NH]c(n1)c1nonc1[N+]([O-])=O
InChi:InChI=1S/C6H2N8O4S/c15-14(16)5-1(10-17-12-5)3-7-4(9-8-3)2-6(19)13-18-11-2/h(H,13,19)(H,7,8,9)
Definition date:2024-05-16
Last modified:2025-05-16
Release date:2025-05-21
Identifier:4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol
A1B7U
A1B7U
Name:5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)-3-(methylamino)pyridine-2-carboxylic acid
Formula:C22 H17 Cl2 F2 N3 O3
SMILES:OC(=O)c1ncc(cc1NC)CN(Cc1cccc(Cl)c1Cl)C(=O)c1cc(F)cc(F)c1
InChi:InChI=1S/C22H17Cl2F2N3O3/c1-27-18-5-12(9-28-20(18)22(31)32)10-29(11-13-3-2-4-17(23)19(13)24)21(30)14-6-15(25)8-16(26)7-14/h2-9,27H,10-11H2,1H3,(H,31,32)
Definition date:2025-04-04
Last modified:2025-05-16
Release date:2025-05-21
Identifier:5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)-3-(methylamino)pyridine-2-carboxylic acid
A1B7V
A1B7V
Name:5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)pyridine-2-carboxylic acid
Formula:C21 H14 Cl2 F2 N2 O3
SMILES:OC(=O)c1ccc(CN(Cc2cccc(Cl)c2Cl)C(=O)c2cc(F)cc(F)c2)cn1
InChi:InChI=1S/C21H14Cl2F2N2O3/c22-17-3-1-2-13(19(17)23)11-27(10-12-4-5-18(21(29)30)26-9-12)20(28)14-6-15(24)8-16(25)7-14/h1-9H,10-11H2,(H,29,30)
Definition date:2025-04-04
Last modified:2025-05-16
Release date:2025-05-21
Identifier:5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)pyridine-2-carboxylic acid
A1BNY
A1BNY
Name:2-hydroxy-3,5-dinitrobenzoic acid
Formula:C7 H4 N2 O7
SMILES:O=[N+]([O-])c1cc(cc(C(=O)O)c1O)[N+]([O-])=O
InChi:InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)
Synonyms:3,5-Dinitrosalicylic acid
Definition date:2025-01-10
Last modified:2025-05-16
Release date:2025-05-21
Identifier:2-hydroxy-3,5-dinitrobenzoic acid
A1BVY
A1BVY
Name:1-phenyl-1H-tetrazole
Formula:C7 H6 N4
SMILES:c1ccc(cc1)n1cnnn1
InChi:InChI=1S/C7H6N4/c1-2-4-7(5-3-1)11-6-8-9-10-11/h1-6H
Definition date:2025-02-03
Last modified:2025-05-16
Release date:2025-05-21
Identifier:1-phenyl-1H-tetrazole
A1BVZ
A1BVZ
Name:2-acetylbenzoic acid
Formula:C9 H8 O3
SMILES:OC(=O)c1ccccc1C(C)=O
InChi:InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)
Definition date:2025-02-03
Last modified:2025-05-16
Release date:2025-05-21
Identifier:2-acetylbenzoic acid
A1BYP
A1BYP
Name:difluoro{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetic acid
Formula:C10 H F19 O5
SMILES:FC(F)(OC(F)(F)C(F)(F)OC(F)(F)C(=O)O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:InChI=1S/C10HF19O5/c11-2(12,1(30)31)32-7(22,23)8(24,25)34-10(28,29)9(26,27)33-6(20,21)4(15,16)3(13,14)5(17,18)19/h(H,30,31)
Definition date:2025-02-27
Last modified:2025-05-16
Release date:2025-05-21
Identifier:difluoro{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetic acid
A1D9S
A1D9S
Name:3-carbamimidamidopropanoic acid
Formula:C4 H9 N3 O2
SMILES:NC(=N)NCCC(O)=O
InChi:InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
Synonyms:beta-Guanidinopropionic acid
Definition date:2024-07-09
Last modified:2025-05-16
Release date:2025-05-21
Identifier:3-carbamimidamidopropanoic acid
A1EBP
A1EBP
Name:(3~{S},8~{a}~{S})-3-(2-methylpropyl)-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Formula:C11 H18 N2 O2
SMILES:CC(C)C[CH]1NC(=O)[CH]2CCCN2C1=O
InChi:InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1
Synonyms:Cyclo(L-Leu-L-Pro)
Definition date:2024-09-09
Last modified:2025-05-16
Release date:2025-05-21
Identifier:(3~{S},8~{a}~{S})-3-(2-methylpropyl)-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
A1EFV
A1EFV
Name:2-[4-(diethylamino)-2-oxidanyl-phenyl]carbonylbenzoic acid
Formula:C18 H19 N O4
SMILES:CCN(CC)c1ccc(c(O)c1)C(=O)c2ccccc2C(O)=O
InChi:InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)
Definition date:2024-11-15
Last modified:2025-05-16
Release date:2025-05-21
Identifier:2-[4-(diethylamino)-2-oxidanyl-phenyl]carbonylbenzoic acid
A1EGF
A1EGF
Name:forazoline C
Formula:C26 H36 N2 O5 S3
SMILES:CC=C(C)[CH]1CC=CC=C(C)CC[CH](O)[C](C)(O)C(=S)C=C2N[C](C)([CH](O)S2)C3=N[CH](CS3)C(=O)O1
InChi:InChI=1S/C26H36N2O5S3/c1-6-16(3)18-10-8-7-9-15(2)11-12-19(29)26(5,32)20(34)13-21-28-25(4,24(31)36-21)23-27-17(14-35-23)22(30)33-18/h6-9,13,17-19,24,28-29,31-32H,10-12,14H2,1-5H3/b8-7+,15-9+,16-6+,21-13+/t17-,18+,19+,24-,25-,26+/m0/s1
Definition date:2024-11-25
Last modified:2025-05-16
Release date:2025-05-21
Identifier:(1~{S},5~{R},8~{R},12~{E},16~{R},17~{R},19~{E},22~{S})-8-[(~{E})-but-2-en-2-yl]-1,13,17-trimethyl-16,17,22-tris(oxidanyl)-18-sulfanylidene-7-oxa-3,21-dithia-23,24-diazatricyclo[18.2.1.1^{2,5}]tetracosa-2(24),10,12,19-tetraen-6-one
A1EIE
A1EIE
Name:VE-822
Formula:C24 H25 N5 O3 S
SMILES:CNCc1ccc(cc1)c2cc(on2)c3nc(cnc3N)c4ccc(cc4)[S](=O)(=O)C(C)C
InChi:InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
Synonyms:Berzosertib
Definition date:2024-12-25
Last modified:2025-05-16
Release date:2025-05-21
Identifier:3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
A1IJF
A1IJF
Name:2-[(4Z)-2-(aminomethyl)-4-[(3-azanyl-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:C13 H14 N4 O4
SMILES:NCC1=NC(=Cc2ccc(O)c(N)c2)C(=O)N1CC(O)=O
InChi:InChI=1S/C13H14N4O4/c14-5-11-16-9(13(21)17(11)6-12(19)20)4-7-1-2-10(18)8(15)3-7/h1-4,18H,5-6,14-15H2,(H,19,20)/b9-4-
Synonyms:GLYCEROL
Definition date:2024-07-30
Last modified:2025-05-16
Release date:2025-05-21
Identifier:2-[(4~{Z})-2-(aminomethyl)-4-[(3-azanyl-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
A1IVU
A1IVU
Name:~{N}-(3,4-dichlorophenyl)pyridin-4-amine
Formula:C11 H8 Cl2 N2
SMILES:Clc1ccc(Nc2ccncc2)cc1Cl
InChi:InChI=1S/C11H8Cl2N2/c12-10-2-1-9(7-11(10)13)15-8-3-5-14-6-4-8/h1-7H,(H,14,15)
Definition date:2024-12-05
Last modified:2025-05-16
Release date:2025-05-21
Identifier:~{N}-(3,4-dichlorophenyl)pyridin-4-amine
A1L57
A1L57
Name:~{N}-[(~{E},2~{S})-4-cyclopropyl-1-[(6-ethoxypyridin-3-yl)amino]-1-oxidanylidene-but-3-en-2-yl]-4-(pyridin-4-ylamino)benzamide
Formula:C26 H27 N5 O3
SMILES:CCOc1ccc(NC(=O)[CH](NC(=O)c2ccc(Nc3ccncc3)cc2)C=CC4CC4)cn1
InChi:InChI=1S/C26H27N5O3/c1-2-34-24-12-10-22(17-28-24)30-26(33)23(11-5-18-3-4-18)31-25(32)19-6-8-20(9-7-19)29-21-13-15-27-16-14-21/h5-18,23H,2-4H2,1H3,(H,27,29)(H,30,33)(H,31,32)/b11-5+/t23-/m0/s1
Definition date:2024-11-22
Last modified:2025-05-16
Release date:2025-05-21
Identifier:~{N}-[(~{E},2~{S})-4-cyclopropyl-1-[(6-ethoxypyridin-3-yl)amino]-1-oxidanylidene-but-3-en-2-yl]-4-(pyridin-4-ylamino)benzamide
A1L58
A1L58
Name:~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide
Formula:C29 H36 N6 O3
SMILES:CCCC[CH](NC(=O)c1cccc(Nc2ccncc2)c1)C(=O)Nc3ccc(OC4CCN(C)CC4)nc3
InChi:InChI=1S/C29H36N6O3/c1-3-4-8-26(34-28(36)21-6-5-7-23(19-21)32-22-11-15-30-16-12-22)29(37)33-24-9-10-27(31-20-24)38-25-13-17-35(2)18-14-25/h5-7,9-12,15-16,19-20,25-26H,3-4,8,13-14,17-18H2,1-2H3,(H,30,32)(H,33,37)(H,34,36)/t26-/m0/s1
Definition date:2024-11-22
Last modified:2025-05-16
Release date:2025-05-21
Identifier:~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide
A1L6A
A1L6A
Name:[(~{S})-(3-hexoxyphenyl)-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]sulfanyl-methyl]phosphonic acid
Formula:C16 H26 N O6 P S
SMILES:CCCCCCOc1cccc(c1)[CH](SCC(=O)N(C)O)[P](O)(O)=O
InChi:InChI=1S/C16H26NO6PS/c1-3-4-5-6-10-23-14-9-7-8-13(11-14)16(24(20,21)22)25-12-15(18)17(2)19/h7-9,11,16,19H,3-6,10,12H2,1-2H3,(H2,20,21,22)/t16-/m0/s1
Definition date:2024-11-25
Last modified:2025-05-16
Release date:2025-05-21
Identifier:[(~{S})-(3-hexoxyphenyl)-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]sulfanyl-methyl]phosphonic acid
A1L6Q
A1L6Q
Name:(2~{E})-2-[(4~{R})-4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-ethanenitrile
Formula:C14 H10 Cl N3 S2
SMILES:Clc1ccccc1[CH]2CSC(S2)=C(C#N)n3ccnc3
InChi:InChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+/t13-/m0/s1
Synonyms:lanoconazole
Definition date:2024-12-07
Last modified:2025-05-16
Release date:2025-05-21
Identifier:(2~{E})-2-[(4~{R})-4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-ethanenitrile

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PDB entries from 2025-10-15

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