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WE3

WE3
Name:	~{N}-[(2~{R},3~{S})-2-[(4-nitrophenyl)methyl]-4-oxidanylidene-oxetan-3-yl]-2,3-bis(oxidanyl)benzamide
Formula:	C17 H14 N2 O7
SMILES:	Oc1cccc(c1O)C(=O)N[CH]2[CH](Cc3ccc(cc3)[N+]([O-])=O)OC2=O
InChi:	InChI=1S/C17H14N2O7/c20-12-3-1-2-11(15(12)21)16(22)18-14-13(26-17(14)23)8-9-4-6-10(7-5-9)19(24)25/h1-7,13-14,20-21H,8H2,(H,18,22)/t13-,14+/m1/s1
Synonyms:	Obafluorin
Definition date:	2023-09-30
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	~{N}-[(2~{R},3~{S})-2-[(4-nitrophenyl)methyl]-4-oxidanylidene-oxetan-3-yl]-2,3-bis(oxidanyl)benzamide

WOF

WOF
Name:	8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
Formula:	C23 H29 N7 O6 S
SMILES:	O=C(O)C1OC(C(O)C(O)C1O)N1CCN(CC1)c1nnnc2c1sc1nc(NC)c3CCCCc3c12
InChi:	InChI=1S/C23H29N7O6S/c1-24-19-11-5-3-2-4-10(11)12-13-18(37-21(12)25-19)20(27-28-26-13)29-6-8-30(9-7-29)22-16(33)14(31)15(32)17(36-22)23(34)35/h14-17,22,31-33H,2-9H2,1H3,(H,24,25)(H,34,35)/t14-,15-,16+,17-,22+/m0/s1
Definition date:	2023-10-09
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline

WR8

WR8
Name:	N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine
Formula:	C17 H21 N7 S
SMILES:	CNc1nc2sc3c(nnnc3c2c2CCCCc12)N1CCNCC1
InChi:	InChI=1S/C17H21N7S/c1-18-15-11-5-3-2-4-10(11)12-13-14(25-17(12)20-15)16(22-23-21-13)24-8-6-19-7-9-24/h19H,2-9H2,1H3,(H,18,20)
Definition date:	2023-10-10
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine

X3L

X3L
Name:	(3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
Formula:	C22 H27 N7 O
SMILES:	CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4c(C)[nH]nc4C)cc12
InChi:	InChI=1S/C22H27N7O/c1-12(2)29-15(5)21(30)28(6)18-8-7-16(11-19(18)29)24-22-23-10-9-17(25-22)20-13(3)26-27-14(20)4/h7-12,15H,1-6H3,(H,26,27)(H,23,24,25)/t15-/m1/s1
Definition date:	2023-10-20
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	(3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one

YF5

YF5
Name:	Agmatinamic acid
Formula:	C10 H22 N4 O5
SMILES:	N[CH](CCCNC(N)=N)[CH](O)C[CH](O)[CH](O)C(O)=O
InChi:	InChI=1S/C10H22N4O5/c11-5(2-1-3-14-10(12)13)6(15)4-7(16)8(17)9(18)19/h5-8,15-17H,1-4,11H2,(H,18,19)(H4,12,13,14)/t5-,6+,7+,8-/m1/s1
Synonyms:	(2R,3S,5S,6R)-6-azanyl-9-carbamimidamido-2,3,5-tris(oxidanyl)nonanoic acid
Definition date:	2023-12-04
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	(2~{R},3~{S},5~{S},6~{R})-6-azanyl-9-carbamimidamido-2,3,5-tris(oxidanyl)nonanoic acid

YFQ

YFQ
Name:	beta-N-methylamino-L-alanine
Formula:	C4 H10 N2 O2
SMILES:	CNC[CH](N)C(O)=O
InChi:	InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1
Synonyms:	(2S)-2-azanyl-3-(methylamino)propanoic acid
Definition date:	2023-12-04
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	(2~{S})-2-azanyl-3-(methylamino)propanoic acid

YFZ

YFZ
Name:	(-)-Galantinic acid
Formula:	C7 H15 N O5
SMILES:	N[CH](CO)[CH](O)C[CH](O)CC(O)=O
InChi:	InChI=1S/C7H15NO5/c8-5(3-9)6(11)1-4(10)2-7(12)13/h4-6,9-11H,1-3,8H2,(H,12,13)/t4-,5-,6-/m0/s1
Synonyms:	(3S,5S,6S)-6-azanyl-3,5,7-tris(oxidanyl)heptanoic acid
Definition date:	2023-12-04
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	(3~{S},5~{S},6~{S})-6-azanyl-3,5,7-tris(oxidanyl)heptanoic acid

YVZ

YVZ
Name:	(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C24 H37 F3 N4 O4
SMILES:	CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CC)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C24H37F3N4O4/c1-7-13(10-12-8-9-28-18(12)32)29-19(33)16-15-14(23(15,5)6)11-31(16)20(34)17(22(2,3)4)30-21(35)24(25,26)27/h12-17H,7-11H2,1-6H3,(H,28,32)(H,29,33)(H,30,35)/t12-,13+,14-,15-,16-,17+/m0/s1
Definition date:	2023-02-24
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide

A1AQU

A1AQU
Name:	N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide
Formula:	C9 H12 N2 O2 S2
SMILES:	O=S(C)(=O)Nc1ccc(cc1)CNC=S
InChi:	InChI=1S/C9H12N2O2S2/c1-15(12,13)11-9-4-2-8(3-5-9)6-10-7-14/h2-5,7,11H,6H2,1H3,(H,10,14)
Synonyms:	N-(4-(isothiocyanatomethyl)phenyl)methanesulfonamide bound form
Definition date:	2024-05-03
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide

A1H8F

A1H8F
Name:	N-[3-(6-chloranyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide
Formula:	C18 H24 Cl N3 O
SMILES:	CCCC(=O)NCCCN1CCc2c(C1)[nH]c3ccc(Cl)cc23
InChi:	InChI=1S/C18H24ClN3O/c1-2-4-18(23)20-8-3-9-22-10-7-14-15-11-13(19)5-6-16(15)21-17(14)12-22/h5-6,11,21H,2-4,7-10,12H2,1H3,(H,20,23)
Definition date:	2024-04-15
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	~{N}-[3-(6-chloranyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide

56I

56I
Name:	[(1R,2R,3R,4R,5S)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid
Formula:	C7 H15 N O7 S
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1N[S](O)(=O)=O
InChi:	InChI=1S/C7H15NO7S/c9-2-3-4(8-16(13,14)15)1-5(10)7(12)6(3)11/h3-12H,1-2H2,(H,13,14,15)/t3-,4+,5-,6+,7+/m0/s1
Definition date:	2021-07-07
Last modified:	2024-07-19
Release date:	2022-07-13
Identifier:	[(1~{R},2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid

OJK

OJK
Name:	2-(aminomethyl)-5-chloranyl-benzene-1,4-diol
Formula:	C7 H8 Cl N O2
SMILES:	NCc1cc(O)c(Cl)cc1O
InChi:	InChI=1S/C7H8ClNO2/c8-5-2-6(10)4(3-9)1-7(5)11/h1-2,10-11H,3,9H2
Definition date:	2021-03-22
Last modified:	2024-07-17
Release date:	2021-03-31
Identifier:	2-(aminomethyl)-5-chloranyl-benzene-1,4-diol

9RI

9RI
Name:	N~6~-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N~6~-methyl-L-lysine
Formula:	C14 H26 N2 O2
SMILES:	CN(CCCCC(N)C(=O)O)C1CC2CCC1C2
InChi:	InChI=1S/C14H26N2O2/c1-16(7-3-2-4-12(15)14(17)18)13-9-10-5-6-11(13)8-10/h10-13H,2-9,15H2,1H3,(H,17,18)/t10-,11+,12-,13-/m0/s1
Definition date:	2021-10-26
Last modified:	2024-07-16
Release date:	2021-11-17
Identifier:	N~6~-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N~6~-methyl-L-lysine

GFX

GFX
Name:	methyl 4-fluoro-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylate, radical
Formula:	C10 H16 F N O3
SMILES:	FC1=C(C(=O)OC)C(C)(C)N(O)C1(C)C
InChi:	InChI=1S/C10H16FNO3/c1-9(2)6(8(13)15-5)7(11)10(3,4)12(9)14/h14H,1-5H3
Definition date:	2023-07-20
Last modified:	2024-07-15
Release date:	2024-06-05
Identifier:	methyl 4-fluoro-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylate

ZKR

ZKR
Name:	[5-(trifluoromethyl)thiophen-2-yl]boronic acid
Formula:	C5 H4 B F3 O2 S
SMILES:	FC(F)(F)c1ccc(s1)B(O)O
InChi:	InChI=1S/C5H4BF3O2S/c7-5(8,9)3-1-2-4(12-3)6(10)11/h1-2,10-11H
Definition date:	2023-06-28
Last modified:	2024-07-12
Release date:	2024-07-17
Identifier:	[5-(trifluoromethyl)thiophen-2-yl]boronic acid

ZQT

ZQT
Name:	9H-xanthene-1,3,6,8-tetrol
Formula:	C13 H10 O5
SMILES:	Oc1cc(O)cc2Oc3cc(O)cc(O)c3Cc21
InChi:	InChI=1S/C13H10O5/c14-6-1-10(16)8-5-9-11(17)2-7(15)4-13(9)18-12(8)3-6/h1-4,14-17H,5H2
Definition date:	2023-07-03
Last modified:	2024-07-12
Release date:	2024-07-17
Identifier:	9H-xanthene-1,3,6,8-tetrol

XTE

XTE
Name:	E-CFCP-triphosphate
Formula:	C13 H16 F N6 O12 P3
SMILES:	NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[C](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(C#N)C3=CF
InChi:	InChI=1S/C13H16FN6O12P3/c14-2-6-7(20-5-17-9-10(20)18-12(16)19-11(9)22)1-8(21)13(6,3-15)4-30-34(26,27)32-35(28,29)31-33(23,24)25/h2,5,7-8,21H,1,4H2,(H,26,27)(H,28,29)(H2,23,24,25)(H3,16,18,19,22)/b6-2-/t7-,8-,13-/m0/s1
Synonyms:	[[(1~{S},2~{E},3~{S},5~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-1-cyano-2-(fluoranylmethylidene)-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Definition date:	2023-11-10
Last modified:	2024-07-12
Release date:	2024-07-17
Identifier:	[[(1~{S},2~{E},3~{S},5~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-1-cyano-2-(fluoranylmethylidene)-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

A1AAG

A1AAG
Name:	(2S)-2-{[(S)-[(3S)-3-acetamido-4-(ethylamino)-4-oxobutyl](hydroxy)phosphoryl]methyl}pentanedioic acid
Formula:	C14 H25 N2 O8 P
SMILES:	OC(=O)CCC(CP(=O)(O)CCC(NC(C)=O)C(=O)NCC)C(=O)O
InChi:	InChI=1S/C14H25N2O8P/c1-3-15-13(20)11(16-9(2)17)6-7-25(23,24)8-10(14(21)22)4-5-12(18)19/h10-11H,3-8H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)/t10-,11+/m1/s1
Definition date:	2023-12-14
Last modified:	2024-07-12
Release date:	2024-07-17
Identifier:	(2S)-2-{[(S)-[(3S)-3-acetamido-4-(ethylamino)-4-oxobutyl](hydroxy)phosphoryl]methyl}pentanedioic acid

A1AE2

A1AE2
Name:	(2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol
Formula:	C33 H51 N5 O4
SMILES:	CC(C)NCC(O)COc1ccc(CCCCn2cc(nn2)CCCNCC(O)COc2ccccc2CCC)cc1
InChi:	InChI=1S/C33H51N5O4/c1-4-10-28-12-5-6-14-33(28)42-25-30(39)21-34-19-9-13-29-23-38(37-36-29)20-8-7-11-27-15-17-32(18-16-27)41-24-31(40)22-35-26(2)3/h5-6,12,14-18,23,26,30-31,34-35,39-40H,4,7-11,13,19-22,24-25H2,1-3H3
Definition date:	2024-02-19
Last modified:	2024-07-12
Release date:	2024-07-17
Identifier:	(2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol

A1APU

A1APU
Name:	Nalpha-[({(1M)-1-[5-(benzyloxy)pyridin-3-yl]naphthalen-2-yl}sulfanyl)acetyl]-3-methoxy-N,4-dimethyl-L-phenylalaninamide
Formula:	C36 H35 N3 O4 S
SMILES:	CNC(=O)C(Cc1ccc(C)c(OC)c1)NC(=O)CSc1ccc2ccccc2c1c1cncc(OCc2ccccc2)c1
InChi:	InChI=1S/C36H35N3O4S/c1-24-13-14-26(18-32(24)42-3)17-31(36(41)37-2)39-34(40)23-44-33-16-15-27-11-7-8-12-30(27)35(33)28-19-29(21-38-20-28)43-22-25-9-5-4-6-10-25/h4-16,18-21,31H,17,22-23H2,1-3H3,(H,37,41)(H,39,40)/t31-/m0/s1
Definition date:	2024-04-26
Last modified:	2024-07-12
Release date:	2024-07-17
Identifier:	Nalpha-[({(1M)-1-[5-(benzyloxy)pyridin-3-yl]naphthalen-2-yl}sulfanyl)acetyl]-3-methoxy-N,4-dimethyl-L-phenylalaninamide

A1APV

A1APV
Name:	Naloxone
Formula:	C19 H21 N O4
SMILES:	O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c54
InChi:	InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
Synonyms:	3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one
Definition date:	2024-04-26
Last modified:	2024-07-12
Release date:	2024-07-17
Identifier:	3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one

A1AWT

A1AWT
Name:	2-methoxy-N-(6-{4-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)pyridine-3-carboxamide
Formula:	C17 H15 F3 N6 O2
SMILES:	FC(F)(F)C(C)n1cnnc1c1cccc(NC(=O)c2cccnc2OC)n1
InChi:	InChI=1S/C17H15F3N6O2/c1-10(17(18,19)20)26-9-22-25-14(26)12-6-3-7-13(23-12)24-15(27)11-5-4-8-21-16(11)28-2/h3-10H,1-2H3,(H,23,24,27)/t10-/m0/s1
Definition date:	2024-07-06
Last modified:	2024-07-12
Release date:	2024-07-17
Identifier:	2-methoxy-N-(6-{4-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)pyridine-3-carboxamide

A1H1V

A1H1V
Name:	3-O-sulfo-alpha-L-idopyranuronic acid
Formula:	C6 H10 O10 S
SMILES:	O[CH]1O[CH]([CH](O)[CH](O[S](O)(=O)=O)[CH]1O)C(O)=O
InChi:	InChI=1S/C6H10O10S/c7-1-3(16-17(12,13)14)2(8)6(11)15-4(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2+,3-,4+,6+/m0/s1
Synonyms:	O3-SULFO-GLUCURONIC ACID
Definition date:	2024-01-09
Last modified:	2024-07-12
Release date:	2024-07-17
Identifier:	(2~{R},3~{R},4~{S},5~{R},6~{R})-3,5,6-tris(oxidanyl)-4-sulfooxy-oxane-2-carboxylic acid

U1O

U1O
Name:	N-(9-oxidanylidenethioxanthen-2-yl)ethanamide
Formula:	C15 H11 N O2 S
SMILES:	CC(=O)Nc1ccc2Sc3ccccc3C(=O)c2c1
InChi:	InChI=1S/C15H11NO2S/c1-9(17)16-10-6-7-14-12(8-10)15(18)11-4-2-3-5-13(11)19-14/h2-8H,1H3,(H,16,17)
Definition date:	2023-05-11
Last modified:	2024-07-12
Release date:	2024-07-17
Identifier:	~{N}-(9-oxidanylidenethioxanthen-2-yl)ethanamide

A1IDX

A1IDX
Name:	(2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid
Formula:	C19 H23 Cl F N3 O4
SMILES:	CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O
InChi:	InChI=1S/C19H23ClFN3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
Definition date:	2024-06-06
Last modified:	2024-07-12
Release date:	2024-07-17
Identifier:	(2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid

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