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V2I

V2I
Name:	ethyl (4~{S})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate
Formula:	C14 H17 N3 O5 S
SMILES:	CCOC(=O)C1=C(C)NC(=O)N[CH]1c2ccc(cc2)[S](N)(=O)=O
InChi:	InChI=1S/C14H17N3O5S/c1-3-22-13(18)11-8(2)16-14(19)17-12(11)9-4-6-10(7-5-9)23(15,20)21/h4-7,12H,3H2,1-2H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1
Definition date:	2023-09-07
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	ethyl (4~{S})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate

UCQ

UCQ
Name:	(2~{S})-2-(dimethylamino)-3-(3-methylimidazol-4-yl)propanoic acid
Formula:	C9 H15 N3 O2
SMILES:	CN(C)[CH](Cc1cncn1C)C(O)=O
InChi:	InChI=1S/C9H15N3O2/c1-11(2)8(9(13)14)4-7-5-10-6-12(7)3/h5-6,8H,4H2,1-3H3,(H,13,14)/t8-/m0/s1
Definition date:	2023-09-04
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(2~{S})-2-(dimethylamino)-3-(3-methylimidazol-4-yl)propanoic acid

A1AVQ

A1AVQ
Name:	1-[4-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one
Formula:	C10 H13 N O S
SMILES:	NCCc1ccc(cc1)C(=O)CS
InChi:	InChI=1S/C10H13NOS/c11-6-5-8-1-3-9(4-2-8)10(12)7-13/h1-4,13H,5-7,11H2
Definition date:	2024-06-20
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	1-[4-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one

A1AVR

A1AVR
Name:	1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one
Formula:	C9 H11 N O S
SMILES:	NCc1cccc(c1)C(=O)CS
InChi:	InChI=1S/C9H11NOS/c10-5-7-2-1-3-8(4-7)9(11)6-12/h1-4,12H,5-6,10H2
Definition date:	2024-06-20
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one

SDU

SDU
Name:	(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-pyrrolidin-3-yl]amino]-2-azanyl-butanoic acid
Formula:	C18 H28 N8 O5
SMILES:	N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH]4CCNC4)C(O)=O
InChi:	InChI=1S/C18H28N8O5/c19-10(18(29)30)2-4-25(9-1-3-21-5-9)6-11-13(27)14(28)17(31-11)26-8-24-12-15(20)22-7-23-16(12)26/h7-11,13-14,17,21,27-28H,1-6,19H2,(H,29,30)(H2,20,22,23)/t9-,10-,11+,13+,14+,17+/m0/s1
Definition date:	2023-08-30
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-pyrrolidin-3-yl]amino]-2-azanyl-butanoic acid

XP3

XP3
Name:	(5~{R})-2-(hydroxymethyl)-3-[(~{E})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-1-one
Formula:	C16 H26 O3
SMILES:	CCCCCC=CCCC1=C(CO)C(=O)C[CH](O)C1
InChi:	InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-13-10-14(18)11-16(19)15(13)12-17/h6-7,14,17-18H,2-5,8-12H2,1H3
Definition date:	2023-11-07
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(5~{R})-2-(hydroxymethyl)-3-[(~{E})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-1-one

W2H

W2H
Name:	(2~{S})-~{N}-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide
Formula:	C19 H19 N5 O3 S
SMILES:	Nc1ncnc2cc(ccc12)c3cccc(c3)[S](=O)(=O)NC(=O)[CH]4CCCN4
InChi:	InChI=1S/C19H19N5O3S/c20-18-15-7-6-13(10-17(15)22-11-23-18)12-3-1-4-14(9-12)28(26,27)24-19(25)16-5-2-8-21-16/h1,3-4,6-7,9-11,16,21H,2,5,8H2,(H,24,25)(H2,20,22,23)/t16-/m1/s1
Definition date:	2023-09-14
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(2~{S})-~{N}-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide

SIK

SIK
Name:	Bis-biotinylated Iron-porphyrin
Formula:	C48 H56 Fe N12 O12 S4
SMILES:	O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC5=Cc6ccc7n6[Fe]([N]45)[N]8C(=Cc9nc3cc9)C=CC8=C7CNC(=O)[CH](C[S](O)(=O)=O)NC(=O)CCCC[CH]%10SC[CH]%11NC(=O)N[CH]%10%11
InChi:	InChI=1S/C48H56N12O12S4.Fe/c61-41(7-3-1-5-39-43-35(21-73-39)57-47(65)59-43)55-37(23-75(67,68)69)45(63)49-19-29-31-13-9-25(51-31)17-27-11-15-33(53-27)30(34-16-12-28(54-34)18-26-10-14-32(29)52-26)20-50-46(64)38(24-76(70,71)72)56-42(62)8-4-2-6-40-44-36(22-74-40)58-48(66)60-44
Definition date:	2023-08-28
Last modified:	2024-09-06
Release date:	2024-09-11

WM8

WM8
Name:	2-(4-chloranyl-3,5-dimethyl-phenoxy)-~{N}-propan-2-yl-ethanamide
Formula:	C13 H18 Cl N O2
SMILES:	CC(C)NC(=O)COc1cc(C)c(Cl)c(C)c1
InChi:	InChI=1S/C13H18ClNO2/c1-8(2)15-12(16)7-17-11-5-9(3)13(14)10(4)6-11/h5-6,8H,7H2,1-4H3,(H,15,16)
Definition date:	2023-10-10
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-(4-chloranyl-3,5-dimethyl-phenoxy)-~{N}-propan-2-yl-ethanamide

WO8

WO8
Name:	(5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[(4-{1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}piperidine-1-carbonyl)amino]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid
Formula:	C46 H50 Cl N7 O11 S2
SMILES:	O=C1NC(=O)CCC1N1c2ccc(cc2N(C)C1=O)C1CCN(CC1)C(=O)Nc1cccc(c1)CS(=O)(=O)N1CCC(CC1(C)C)Nc1cccc(c1)c1sc(c(OCC(=O)O)c1Cl)C(=O)O
InChi:	InChI=1S/C46H50ClN7O11S2/c1-46(2)23-32(48-31-9-5-7-29(21-31)40-38(47)39(65-24-37(56)57)41(66-40)43(59)60)16-19-53(46)67(63,64)25-26-6-4-8-30(20-26)49-44(61)52-17-14-27(15-18-52)28-10-11-33-35(22-28)51(3)45(62)54(33)34-12-13-36(55)50-42(34)58/h4-11,20-22,27,32,34,48H,12-19,23-25H2,1-3H3,(H,49,61)(H,56,57)(H,59,60)(H,50,55,58)/t32-,34+/m0/s1
Definition date:	2023-10-09
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[(4-{1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}piperidine-1-carbonyl)amino]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid

Q9U

Q9U
Name:	2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine
Formula:	C15 H19 N5 O S
SMILES:	Cc1[nH]c(c2CC(C)(C)CC(=O)c12)c3csc(N=C(N)N)n3
InChi:	InChI=1S/C15H19N5OS/c1-7-11-8(4-15(2,3)5-10(11)21)12(18-7)9-6-22-14(19-9)20-13(16)17/h6,18H,4-5H2,1-3H3,(H4,16,17,19,20)
Definition date:	2023-08-24
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine

QA5

QA5
Name:	2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine
Formula:	C16 H23 N5 O S
SMILES:	CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2
InChi:	InChI=1S/C16H23N5OS/c1-8(2)5-6-11-13(10(4)22)9(3)19-14(11)12-7-23-16(20-12)21-15(17)18/h7-8,19H,5-6H2,1-4H3,(H4,17,18,20,21)
Definition date:	2023-08-24
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine

5PT

5PT
Name:	2-fluoranyl-N1-(4-fluorophenyl)-N3-(2-methylphenyl)benzene-1,3-dicarboxamide
Formula:	C21 H16 F2 N2 O2
SMILES:	Cc1ccccc1NC(=O)c2cccc(C(=O)Nc3ccc(F)cc3)c2F
InChi:	InChI=1S/C21H16F2N2O2/c1-13-5-2-3-8-18(13)25-21(27)17-7-4-6-16(19(17)23)20(26)24-15-11-9-14(22)10-12-15/h2-12H,1H3,(H,24,26)(H,25,27)
Definition date:	2021-08-24
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-fluoranyl-~{N}1-(4-fluorophenyl)-~{N}3-(2-methylphenyl)benzene-1,3-dicarboxamide

QB9

QB9
Name:	~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopropanesulfonamide
Formula:	C10 H12 N4 O3 S
SMILES:	NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CC2
InChi:	InChI=1S/C10H12N4O3S/c11-9-7(6-12-10(15)14-9)2-1-5-13-18(16,17)8-3-4-8/h6,8,13H,3-5H2,(H3,11,12,14,15)
Synonyms:	N-(3-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)cyclopropanesulfonamide
Definition date:	2023-08-29
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopropanesulfonamide

QBI

QBI
Name:	~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopentanesulfonamide
Formula:	C12 H16 N4 O3 S
SMILES:	NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CCCC2
InChi:	InChI=1S/C12H16N4O3S/c13-11-9(8-14-12(17)16-11)4-3-7-15-20(18,19)10-5-1-2-6-10/h8,10,15H,1-2,5-7H2,(H3,13,14,16,17)
Synonyms:	N-(3-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)cyclopentanesulfonamide
Definition date:	2023-08-29
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopentanesulfonamide

WJI

WJI
Name:	(1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide
Formula:	C19 H23 Br N4 O
SMILES:	CC(C)CC1C(C(=O)Nc2nc(Br)c(cc2)c2ncccn2)C1(C)C
InChi:	InChI=1S/C19H23BrN4O/c1-11(2)10-13-15(19(13,3)4)18(25)24-14-7-6-12(16(20)23-14)17-21-8-5-9-22-17/h5-9,11,13,15H,10H2,1-4H3,(H,23,24,25)/t13-,15+/m0/s1
Definition date:	2023-10-05
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylpropyl)cyclopropane-1-carboxamide

5V9

5V9
Name:	~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine
Formula:	C17 H21 N S
SMILES:	C1CCC(CC1)NCc2ccc(cc2)c3cscc3
InChi:	InChI=1S/C17H21NS/c1-2-4-17(5-3-1)18-12-14-6-8-15(9-7-14)16-10-11-19-13-16/h6-11,13,17-18H,1-5,12H2
Definition date:	2015-12-07
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine

A1D7Y

A1D7Y
Name:	2-methoxy-6-methyl-benzene-1,4-diol
Formula:	C8 H10 O3
SMILES:	COc1cc(O)cc(C)c1O
InChi:	InChI=1S/C8H10O3/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4,9-10H,1-2H3
Synonyms:	62AA03E1HR
Definition date:	2024-04-19
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-methoxy-6-methyl-benzene-1,4-diol

A1D7Z

A1D7Z
Name:	2,3,5-trimethylbenzene-1,4-diol
Formula:	C9 H12 O2
SMILES:	Cc1cc(O)c(C)c(C)c1O
InChi:	InChI=1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3
Synonyms:	Trimethylhydroquinone
Definition date:	2024-04-19
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2,3,5-trimethylbenzene-1,4-diol

A1D83

A1D83
Name:	2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide
Formula:	C20 H19 N3 O2
SMILES:	Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccncc3
InChi:	InChI=1S/C20H19N3O2/c1-11-3-4-17(24)12(2)18(11)15-9-14(13-5-7-23-8-6-13)10-16(19(15)21)20(22)25/h3-10,24H,21H2,1-2H3,(H2,22,25)
Definition date:	2024-06-11
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide

A1EBA

A1EBA
Name:	4-oxidanylidene-4-phenyl-butanoic acid
Formula:	C10 H10 O3
SMILES:	OC(=O)CCC(=O)c1ccccc1
InChi:	InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
Definition date:	2024-09-02
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	4-oxidanylidene-4-phenyl-butanoic acid

A1IDA

A1IDA
Name:	5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine
Formula:	C16 H12 N4 S
SMILES:	Cn1ccc(n1)c2ccc3scc(c4ccncc4)c3n2
InChi:	InChI=1S/C16H12N4S/c1-20-9-6-14(19-20)13-2-3-15-16(18-13)12(10-21-15)11-4-7-17-8-5-11/h2-10H,1H3
Definition date:	2024-06-05
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine

A1IDB

A1IDB
Name:	5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine
Formula:	C16 H12 N4 S
SMILES:	Cn1cc(cn1)c2ccc3scc(c4ccncc4)c3n2
InChi:	InChI=1S/C16H12N4S/c1-20-9-12(8-18-20)14-2-3-15-16(19-14)13(10-21-15)11-4-6-17-7-5-11/h2-10H,1H3
Definition date:	2024-06-05
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine

A1IDF

A1IDF
Name:	~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine
Formula:	C17 H15 N5 S
SMILES:	Cn1cc(C)c(Nc2ccc3scc(c4ccncc4)c3n2)n1
InChi:	InChI=1S/C17H15N5S/c1-11-9-22(2)21-17(11)20-15-4-3-14-16(19-15)13(10-23-14)12-5-7-18-8-6-12/h3-10H,1-2H3,(H,19,20,21)
Definition date:	2024-06-05
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine

A1IE9

A1IE9
Name:	4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonyl fluoride
Formula:	C18 H20 F N5 O3 S
SMILES:	F[S](=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1
InChi:	InChI=1S/C18H20FN5O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,21,22,23,24)
Definition date:	2024-06-19
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonyl fluoride

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