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O9K

O9K
Name:	[(1~{R},3~{R})-1-(4-methanoyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] ethanoate
Formula:	C13 H20 N2 O3 S
SMILES:	CN[CH](C[CH](OC(C)=O)c1scc(C=O)n1)C(C)C
InChi:	InChI=1S/C13H20N2O3S/c1-8(2)11(14-4)5-12(18-9(3)17)13-15-10(6-16)7-19-13/h6-8,11-12,14H,5H2,1-4H3/t11-,12-/m1/s1
Definition date:	2020-02-24
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	[(1~{R},3~{R})-1-(4-methanoyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] ethanoate

O9N

O9N
Name:	methyl (2~{S},4~{S})-2,4-bis(azanyl)-5-phenyl-pentanoate
Formula:	C12 H18 N2 O2
SMILES:	COC(=O)[CH](N)C[CH](N)Cc1ccccc1
InChi:	InChI=1S/C12H18N2O2/c1-16-12(15)11(14)8-10(13)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8,13-14H2,1H3/t10-,11-/m0/s1
Definition date:	2020-02-24
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	methyl (2~{S},4~{S})-2,4-bis(azanyl)-5-phenyl-pentanoate

V97

V97
Name:	N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid
Formula:	C20 H22 N4 O6 S2
SMILES:	c23sc(CCCCc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)s1)cc2C(NC(=N3)N)=O
InChi:	InChI=1S/C20H22N4O6S2/c21-20-23-16(27)12-9-11(32-18(12)24-20)4-2-1-3-10-5-7-14(31-10)17(28)22-13(19(29)30)6-8-15(25)26/h5,7,9,13H,1-4,6,8H2,(H,22,28)(H,25,26)(H,29,30)(H3,21,23,24,27)/t13-/m0/s1
Definition date:	2020-07-20
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid

V9A

V9A
Name:	N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]furan-2-carbonyl}-L-glutamic acid
Formula:	C20 H22 N4 O7 S
SMILES:	OC(CCC(C(O)=O)NC(=O)c3ccc(CCCCc1cc2c(s1)N=C(N)NC2=O)o3)=O
InChi:	InChI=1S/C20H22N4O7S/c21-20-23-16(27)12-9-11(32-18(12)24-20)4-2-1-3-10-5-7-14(31-10)17(28)22-13(19(29)30)6-8-15(25)26/h5,7,9,13H,1-4,6,8H2,(H,22,28)(H,25,26)(H,29,30)(H3,21,23,24,27)/t13-/m0/s1
Definition date:	2020-07-20
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]furan-2-carbonyl}-L-glutamic acid

V9V

V9V
Name:	N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid
Formula:	C19 H20 N4 O6 S2
SMILES:	c21C(NC(=Nc1sc(c2)CCCc3ccc(C(NC(CCC(=O)O)C(=O)O)=O)s3)N)=O
InChi:	InChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-8-10(31-17(11)23-19)3-1-2-9-4-6-13(30-9)16(27)21-12(18(28)29)5-7-14(24)25/h4,6,8,12H,1-3,5,7H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1
Definition date:	2020-07-21
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	N-{5-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid

TOV

TOV
Name:	N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide
Formula:	C24 H20 F N5 O3 S
SMILES:	O=C(c1cc(ccc1F)O)Nc4cccc(c3c(c2cc(NC(C)=O)ncc2)nc(n3)SC)c4
InChi:	InChI=1S/C24H20FN5O3S/c1-13(31)27-20-11-15(8-9-26-20)22-21(29-24(30-22)34-2)14-4-3-5-16(10-14)28-23(33)18-12-17(32)6-7-19(18)25/h3-12,32H,1-2H3,(H,28,33)(H,29,30)(H,26,27,31)
Definition date:	2020-03-25
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide

OEH

OEH
Name:	[9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
Formula:	C35 H43 Cl N3 O6
SMILES:	CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C)c1
InChi:	InChI=1S/C35H42ClN3O6/c1-38(2)25-10-13-28-31(22-25)45-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)37-16-18-44-20-19-43-17-8-6-5-7-15-36/h9-14,21-23H,5-8,15-20H2,1-4H3,(H-,37,40,41,42)/p+1
Definition date:	2020-02-28
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	[9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

OEK

OEK
Name:	4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid
Formula:	C38 H49 Cl N3 O5
SMILES:	CN(C)c1ccc2c(c1)C(C)(C)C3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C
InChi:	InChI=1S/C38H48ClN3O5/c1-38(2)33-24-27(41(3)4)12-15-30(33)35(31-16-13-28(42(5)6)25-34(31)38)32-23-26(11-14-29(32)37(44)45)36(43)40-18-20-47-22-21-46-19-10-8-7-9-17-39/h11-16,23-25H,7-10,17-22H2,1-6H3,(H-,40,43,44,45)/p+1
Definition date:	2020-02-28
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	[10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-9,9-dimethyl-anthracen-2-ylidene]-dimethyl-azanium

OEN

OEN
Name:	Biapenem Imine hydrolysis product
Formula:	C15 H21 N4 O5 S
SMILES:	C[CH](O)[CH](C(O)=O)C1=N[CH]([CH](S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O
InChi:	InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-10,12-13,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,12+,13+/m1/s1
Definition date:	2020-03-02
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	(4~{R})-5-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-[[(6~{S})-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-4-methyl-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid

OEQ

OEQ
Name:	Biapenem Enamine hydrolysis product
Formula:	C15 H21 N4 O5 S
SMILES:	C[CH](O)[CH]([CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O)C(O)=O
InChi:	InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-11,17,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,11-/m1/s1
Synonyms:	(2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[[(6~{R})-6,7-dihydro-5~{H}-pyrazolo[1,2 -a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
Definition date:	2020-03-02
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	(2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[[(6~{R})-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid

OEZ

OEZ
Name:	~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide
Formula:	C21 H21 N3 O3
SMILES:	COc1ccc(cc1c2cc(n3cccnc23)C(C)=O)C(=O)NC4CCC4
InChi:	InChI=1S/C21H21N3O3/c1-13(25)18-12-17(20-22-9-4-10-24(18)20)16-11-14(7-8-19(16)27-2)21(26)23-15-5-3-6-15/h4,7-12,15H,3,5-6H2,1-2H3,(H,23,26)
Definition date:	2020-03-02
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide

OF5

OF5
Name:	1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone
Formula:	C17 H16 N2 O3
SMILES:	COc1ccc(OC)c(c1)c2cc(n3cccnc23)C(C)=O
InChi:	InChI=1S/C17H16N2O3/c1-11(20)15-10-14(17-18-7-4-8-19(15)17)13-9-12(21-2)5-6-16(13)22-3/h4-10H,1-3H3
Definition date:	2020-03-02
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone

OF8

OF8
Name:	1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
Formula:	C14 H11 N3 O
SMILES:	CC(=O)c1cc(c2ccccn2)c3ncccn13
InChi:	InChI=1S/C14H11N3O/c1-10(18)13-9-11(12-5-2-3-6-15-12)14-16-7-4-8-17(13)14/h2-9H,1H3
Definition date:	2020-03-02
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone

TQA

TQA
Name:	N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide
Formula:	C33 H28 N6 O3 S
SMILES:	c6cc5C(=O)N(Cc4ccccc4C(Nc1cc(ccc1)c2nc(SC)nc2c3ccnc(c3)NC(C)=O)=O)Cc5cc6
InChi:	InChI=1S/C33H28N6O3S/c1-20(40)35-28-17-22(14-15-34-28)30-29(37-33(38-30)43-2)21-10-7-11-25(16-21)36-31(41)26-12-5-3-8-23(26)18-39-19-24-9-4-6-13-27(24)32(39)42/h3-17H,18-19H2,1-2H3,(H,36,41)(H,37,38)(H,34,35,40)
Definition date:	2020-03-26
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide

OFK

OFK
Name:	1-(8-phenylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
Formula:	C15 H12 N2 O
SMILES:	CC(=O)c1cc(c2ccccc2)c3ncccn13
InChi:	InChI=1S/C15H12N2O/c1-11(18)14-10-13(12-6-3-2-4-7-12)15-16-8-5-9-17(14)15/h2-10H,1H3
Definition date:	2020-03-02
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	1-(8-phenylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone

TQM

TQM
Name:	{5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid
Formula:	C22 H13 F O3 S
SMILES:	c31cc(ccc1oc(C#Cc2cccs2)c3CC(=O)O)c4cccc(c4)F
InChi:	InChI=1S/C22H13FO3S/c23-16-4-1-3-14(11-16)15-6-8-20-18(12-15)19(13-22(24)25)21(26-20)9-7-17-5-2-10-27-17/h1-6,8,10-12H,13H2,(H,24,25)
Definition date:	2020-03-30
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	{5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid

OGB

OGB
Name:	methyl isoquinoline-5-carboxylate
Formula:	C11 H9 N O2
SMILES:	COC(=O)c1cccc2cnccc12
InChi:	InChI=1S/C11H9NO2/c1-14-11(13)10-4-2-3-8-7-12-6-5-9(8)10/h2-7H,1H3
Definition date:	2020-03-04
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	methyl isoquinoline-5-carboxylate

Q3M

Q3M
Name:	Methyl 2-(acetylamino)-2-deoxy-1-thio-alpha-D-galactopyranose
Formula:	C10 H19 N O4 S
SMILES:	CSC1CC(CO)C(O)C(O)C1NC(C)=O
InChi:	InChI=1S/C10H19NO4S/c1-5(13)11-8-7(16-2)3-6(4-12)9(14)10(8)15/h6-10,12,14-15H,3-4H2,1-2H3,(H,11,13)/t6-,7+,8+,9+,10-/m1/s1
Synonyms:	N-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4-(hydroxymethyl)-6-(methylsulfanyl)cyclohexyl]acetamide
Definition date:	2019-09-16
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	N-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4-(hydroxymethyl)-6-(methylsulfanyl)cyclohexyl]acetamide

OGQ

OGQ
Name:	[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
Formula:	C33 H32 N3 O4
SMILES:	CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCc5ccc(C)cc5)=[N+](C)C)c1
InChi:	InChI=1S/C33H31N3O4/c1-20-6-8-21(9-7-20)19-34-32(37)22-10-13-25(33(38)39)28(16-22)31-26-14-11-23(35(2)3)17-29(26)40-30-18-24(36(4)5)12-15-27(30)31/h6-18H,19H2,1-5H3,(H-,34,37,38,39)/p+1
Definition date:	2020-03-06
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

OH5

OH5
Name:	(2~{S},4~{R})-4-azanyl-2-methyl-5-phenyl-pentanoic acid
Formula:	C12 H17 N O2
SMILES:	C[CH](C[CH](N)Cc1ccccc1)C(O)=O
InChi:	InChI=1S/C12H17NO2/c1-9(12(14)15)7-11(13)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)/t9-,11+/m0/s1
Definition date:	2020-03-10
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	(2~{S},4~{R})-4-azanyl-2-methyl-5-phenyl-pentanoic acid

G9R

G9R
Name:	CHLOROPHYLL D ISOMER
Formula:	C54 H70 Mg N4 O6
SMILES:	CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
InChi:	InChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3
Definition date:	2020-08-07
Last modified:	2021-03-26
Release date:	2021-03-31

GF3

GF3
Name:	spiro[1H-2-benzofuran-3,4'-piperidine]
Formula:	C12 H15 N O
SMILES:	C1CC2(CCN1)OCc3ccccc23
InChi:	InChI=1S/C12H15NO/c1-2-4-11-10(3-1)9-14-12(11)5-7-13-8-6-12/h1-4,13H,5-9H2
Definition date:	2020-08-26
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	spiro[1~{H}-2-benzofuran-3,4'-piperidine]

GGF

GGF
Name:	2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-1~{H}-purin-6-one
Formula:	C20 H22 F2 N10 O12 P2
SMILES:	NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7C(=O)NC(=Nc67)N
InChi:	InChI=1S/C20H22F2N10O12P2/c21-7-11-5(41-17(7)31-3-25-9-13(31)27-19(23)29-15(9)33)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(8(12)22)32-4-26-10-14(32)28-20(24)30-16(10)34/h3-8,11-12,17-18H,1-2H2,(H,35,36)(H,37,38)(H3,23,27,29,33)(H3,24,28,30,34)/t5-,6-,7-,8-,11-,12-,17-,18-/m1/s1
Definition date:	2020-03-20
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-1~{H}-purin-6-one

GO9

GO9
Name:	3-(2-hydroxyethyloxy)-2-[2-(2-hydroxyethyloxy)ethoxymethyl]-2-(2-hydroxyethyloxymethyl)propan-1-ol
Formula:	C13 H28 O8
SMILES:	OCCOCCOCC(CO)(COCCO)COCCO
InChi:	InChI=1S/C13H28O8/c14-1-4-18-7-8-21-12-13(9-17,10-19-5-2-15)11-20-6-3-16/h14-17H,1-12H2
Definition date:	2020-09-11
Last modified:	2021-03-26
Release date:	2021-03-31
Identifier:	3-(2-hydroxyethyloxy)-2-[2-(2-hydroxyethyloxy)ethoxymethyl]-2-(2-hydroxyethyloxymethyl)propan-1-ol

TYG

TYG
Name:	8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
Formula:	C15 H13 N3 O S
SMILES:	c1cc3c(c(C)c1)N=C(CSc2ccncc2)NC3=O
InChi:	InChI=1S/C15H13N3OS/c1-10-3-2-4-12-14(10)17-13(18-15(12)19)9-20-11-5-7-16-8-6-11/h2-8H,9H2,1H3,(H,17,18,19)
Definition date:	2020-04-02
Last modified:	2021-03-19
Release date:	2021-03-24
Identifier:	8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one

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