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8QA

8QA
Name:	(2S)-2-azanyl-6-[(5-oxidanyl-5-oxidanylidene-pentanethioyl)amino]hexanoic acid
Formula:	C11 H20 N2 O4 S
SMILES:	N[CH](CCCCNC(=S)CCCC(O)=O)C(O)=O
InChi:	InChI=1S/C11H20N2O4S/c12-8(11(16)17)4-1-2-7-13-9(18)5-3-6-10(14)15/h8H,1-7,12H2,(H,13,18)(H,14,15)(H,16,17)/t8-/m0/s1
Definition date:	2022-03-09
Last modified:	2023-09-01
Release date:	2023-09-06
Identifier:	(2~{S})-2-azanyl-6-[(5-oxidanyl-5-oxidanylidene-pentanethioyl)amino]hexanoic acid

IX8

IX8
Name:	7-methyl-N-[(2R)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
Formula:	C26 H28 N4 O2
SMILES:	C[CH](COc1ccccc1)NC(=O)c2cnc3n(ncc3c4ccc(cc4)C(C)C)c2C
InChi:	InChI=1S/C26H28N4O2/c1-17(2)20-10-12-21(13-11-20)24-15-28-30-19(4)23(14-27-25(24)30)26(31)29-18(3)16-32-22-8-6-5-7-9-22/h5-15,17-18H,16H2,1-4H3,(H,29,31)/t18-/m1/s1
Definition date:	2022-08-01
Last modified:	2023-09-01
Release date:	2023-09-06
Identifier:	7-methyl-~{N}-[(2~{R})-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

JOC

JOC
Name:	Trioxacarcin A, bound form
Formula:	C42 H54 O20
SMILES:	COC(OC)[C]12O[CH]3[CH](O1)[C](O[CH]4C[CH](O)[C](O)([CH](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7[CH](C[CH](O)C(=O)c7c(O)c56)O[CH]8C[C](C)(O)[CH](OC(C)=O)[CH](C)O8)[C]2(C)O
InChi:	InChI=1S/C42H54O20/c1-15-11-20-27(31(48)29-28(32(20)52-8)22(12-21(45)30(29)47)58-25-14-38(6,49)35(16(2)55-25)57-19(5)44)33-26(15)34-36-41(60-33,39(7,50)42(61-34,62-36)37(53-9)54-10)59-24-13-23(46)40(51,17(3)43)18(4)56-24/h11,16,18,21-25,34-37,45-46,48-51H,12-14H2,1-10H3/t16-,18-,21-,22-,23+,24-,25-,34-,35+,36-,38+,39-,40+,41+,42-/m0/s1
Definition date:	2022-08-24
Last modified:	2023-09-01
Release date:	2023-09-06

UOU

UOU
Name:	1-[4-[[2-[(4-chlorophenyl)methoxy]phenyl]methoxy]phenyl]-N-methyl-methanamine
Formula:	C22 H22 Cl N O2
SMILES:	CNCc1ccc(OCc2ccccc2OCc3ccc(Cl)cc3)cc1
InChi:	InChI=1S/C22H22ClNO2/c1-24-14-17-8-12-21(13-9-17)25-16-19-4-2-3-5-22(19)26-15-18-6-10-20(23)11-7-18/h2-13,24H,14-16H2,1H3
Definition date:	2023-06-13
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	1-[4-[[2-[(4-chlorophenyl)methoxy]phenyl]methoxy]phenyl]-~{N}-methyl-methanamine

WZK

WZK
Name:	N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide
Formula:	C24 H22 Cl N3 O2 S
SMILES:	Clc1cc(CN(C(=O)Cc2cncc3cccc(O)c32)c2ccc(cc2)N(C)C)sc1
InChi:	InChI=1S/C24H22ClN3O2S/c1-27(2)19-6-8-20(9-7-19)28(14-21-11-18(25)15-31-21)23(30)10-17-13-26-12-16-4-3-5-22(29)24(16)17/h3-9,11-13,15,29H,10,14H2,1-2H3
Definition date:	2023-05-24
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide

YDM

YDM
Name:	1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one
Formula:	C15 H17 N O
SMILES:	CCC(=O)c1ccc2cc(ccc2c1)N(C)C
InChi:	InChI=1S/C15H17NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h5-10H,4H2,1-3H3
Synonyms:	acrylodan, bound form
Definition date:	2023-01-26
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one

YDQ

YDQ
Name:	2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one
Formula:	C14 H14 Br N O
SMILES:	BrCC(=O)c1ccc2cc(ccc2c1)N(C)C
InChi:	InChI=1S/C14H14BrNO/c1-16(2)13-6-5-10-7-12(14(17)9-15)4-3-11(10)8-13/h3-8H,9H2,1-2H3
Synonyms:	BADAN
Definition date:	2023-01-26
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one

WIV

WIV
Name:	6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide
Formula:	C21 H22 N6 O
SMILES:	CC(C)n1ncc2c1nc(cc2C(=O)Nc3ccc4nn(C)cc4c3)C5CC5
InChi:	InChI=1S/C21H22N6O/c1-12(2)27-20-17(10-22-27)16(9-19(24-20)13-4-5-13)21(28)23-15-6-7-18-14(8-15)11-26(3)25-18/h6-13H,4-5H2,1-3H3,(H,23,28)
Definition date:	2023-05-15
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide

WJL

WJL
Name:	6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide
Formula:	C20 H20 N6 O
SMILES:	CC(C)n1ncc2c1nc(cc2C(=O)Nc3ccc4[nH]ncc4c3)C5CC5
InChi:	InChI=1S/C20H20N6O/c1-11(2)26-19-16(10-22-26)15(8-18(24-19)12-3-4-12)20(27)23-14-5-6-17-13(7-14)9-21-25-17/h5-12H,3-4H2,1-2H3,(H,21,25)(H,23,27)
Definition date:	2023-05-16
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide

YFK

YFK
Name:	4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
Formula:	C24 H32 N4 O4
SMILES:	COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=C
InChi:	InChI=1S/C24H32N4O4/c1-5-16(12-15-9-10-25-22(15)29)26-23(30)19(11-14(2)3)28-24(31)20-13-17-18(27-20)7-6-8-21(17)32-4/h5-8,13-16,19,27H,1,9-12H2,2-4H3,(H,25,29)(H,26,30)(H,28,31)/t15-,16+,19-/m0/s1
Definition date:	2023-01-26
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide

PWI

PWI
Name:	4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-N-methyl-but-2-yn-1-amine
Formula:	C18 H17 Cl2 N O
SMILES:	CNCC#CCOCc1cc(Cl)ccc1c2ccc(Cl)cc2
InChi:	InChI=1S/C18H17Cl2NO/c1-21-10-2-3-11-22-13-15-12-17(20)8-9-18(15)14-4-6-16(19)7-5-14/h4-9,12,21H,10-11,13H2,1H3
Definition date:	2023-03-08
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-~{N}-methyl-but-2-yn-1-amine

WK5

WK5
Name:	8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine
Formula:	C20 H18 N O4
SMILES:	COc1ccc(cc1)c2c3c(oc4ccc(OC)cc34)cc(C)[n]2O
InChi:	InChI=1S/C20H18NO4/c1-12-10-18-19(16-11-15(24-3)8-9-17(16)25-18)20(21(12)22)13-4-6-14(23-2)7-5-13/h4-11,22H,1-3H3
Definition date:	2023-05-16
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine

PXR

PXR
Name:	N-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine
Formula:	C22 H27 N O2
SMILES:	CNCC1=CC=C(CC1)OCC2=C(OCc3ccccc3)C=CCC2
InChi:	InChI=1S/C22H27NO2/c1-23-15-18-11-13-21(14-12-18)24-17-20-9-5-6-10-22(20)25-16-19-7-3-2-4-8-19/h2-4,6-8,10-11,13,23H,5,9,12,14-17H2,1H3
Definition date:	2023-03-08
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	~{N}-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine

XIB

XIB
Name:	N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine
Formula:	C20 H22 N2 O6
SMILES:	Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)NC(C)C(=O)O)cc1
InChi:	InChI=1S/C20H22N2O6/c1-13(19(25)26)21-18(24)17(11-14-7-9-16(23)10-8-14)22-20(27)28-12-15-5-3-2-4-6-15/h2-10,13,17,23H,11-12H2,1H3,(H,21,24)(H,22,27)(H,25,26)/t13-,17+/m1/s1
Definition date:	2022-11-21
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine

PZ0

PZ0
Name:	1-[4-[(5-chloranyl-2-phenylmethoxy-phenyl)methoxy]phenyl]-N-methyl-methanamine
Formula:	C22 H22 Cl N O2
SMILES:	CNCc1ccc(OCc2cc(Cl)ccc2OCc3ccccc3)cc1
InChi:	InChI=1S/C22H22ClNO2/c1-24-14-17-7-10-21(11-8-17)25-16-19-13-20(23)9-12-22(19)26-15-18-5-3-2-4-6-18/h2-13,24H,14-16H2,1H3
Definition date:	2023-03-08
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	1-[4-[(5-chloranyl-2-phenylmethoxy-phenyl)methoxy]phenyl]-~{N}-methyl-methanamine

P5X

P5X
Name:	N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide
Formula:	C24 H22 Cl N3 O S
SMILES:	Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(cc2)N(C)C)sc1
InChi:	InChI=1S/C24H22ClN3OS/c1-27(2)20-7-9-21(10-8-20)28(15-22-12-19(25)16-30-22)24(29)11-18-14-26-13-17-5-3-4-6-23(17)18/h3-10,12-14,16H,11,15H2,1-2H3
Definition date:	2022-05-25
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide

W5I

W5I
Name:	methyl (2~{R})-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate
Formula:	C10 H13 N O4
SMILES:	COC(=O)[CH](N)Cc1ccc(O)c(O)c1
InChi:	InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m1/s1
Definition date:	2023-04-28
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	methyl (2~{R})-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate

P6I

P6I
Name:	N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide
Formula:	C23 H19 Cl N2 O S2
SMILES:	Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(SC)cc2)sc1
InChi:	InChI=1S/C23H19ClN2OS2/c1-28-20-8-6-19(7-9-20)26(14-21-11-18(24)15-29-21)23(27)10-17-13-25-12-16-4-2-3-5-22(16)17/h2-9,11-13,15H,10,14H2,1H3
Definition date:	2022-05-25
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide

P6R

P6R
Name:	N-(4-tert-butylphenyl)-N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide
Formula:	C26 H25 Cl N2 O S
SMILES:	Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(cc2)C(C)(C)C)sc1
InChi:	InChI=1S/C26H25ClN2OS/c1-26(2,3)20-8-10-22(11-9-20)29(16-23-13-21(27)17-31-23)25(30)12-19-15-28-14-18-6-4-5-7-24(18)19/h4-11,13-15,17H,12,16H2,1-3H3
Definition date:	2022-05-25
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	N-(4-tert-butylphenyl)-N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide

P7L

P7L
Name:	N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-(4-methoxyphenyl)acetamide
Formula:	C23 H19 Cl N2 O2 S
SMILES:	Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(OC)cc2)sc1
InChi:	InChI=1S/C23H19ClN2O2S/c1-28-20-8-6-19(7-9-20)26(14-21-11-18(24)15-29-21)23(27)10-17-13-25-12-16-4-2-3-5-22(16)17/h2-9,11-13,15H,10,14H2,1H3
Definition date:	2022-05-25
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-(4-methoxyphenyl)acetamide

P9X

P9X
Name:	(5~{S})-5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid
Formula:	C12 H10 O4
SMILES:	C[C]1(OC(=CC1=O)C(O)=O)c2ccccc2
InChi:	InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)/t12-/m0/s1
Synonyms:	Acifran
Definition date:	2023-03-05
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	(5~{S})-5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid

UZF

UZF
Name:	1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-sulfanyl-ethanone
Formula:	C16 H15 N O S
SMILES:	SCC(=O)N1c2ccccc2CCc3ccccc13
InChi:	InChI=1S/C16H15NOS/c18-16(11-19)17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-8,19H,9-11H2
Definition date:	2023-06-30
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-sulfanyl-ethanone

UM6

UM6
Name:	7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one
Formula:	C18 H15 Cl F N3 O
SMILES:	F[CH]1CCN(C1)C2=NC(=O)N(c3ccccc3)c4cc(Cl)ccc24
InChi:	InChI=1S/C18H15ClFN3O/c19-12-6-7-15-16(10-12)23(14-4-2-1-3-5-14)18(24)21-17(15)22-9-8-13(20)11-22/h1-7,10,13H,8-9,11H2/t13-/m1/s1
Definition date:	2023-02-07
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	7-chloranyl-4-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one

NO6

NO6
Name:	S-[(pyridin-2-yl)methyl]-L-cysteine
Formula:	C9 H12 N2 O2 S
SMILES:	O=C(O)C(N)CSCc1ccccn1
InChi:	InChI=1S/C9H12N2O2S/c10-8(9(12)13)6-14-5-7-3-1-2-4-11-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m0/s1
Definition date:	2022-04-06
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	S-[(pyridin-2-yl)methyl]-L-cysteine

S6O

S6O
Name:	~{N}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{N},2-dimethyl-propanamide
Formula:	C23 H27 Cl N4 O2 S
SMILES:	CN(CCN(C)c1cccc2sc(cc12)C(N)=N)C(=O)C(C)(C)Oc3ccc(Cl)cc3
InChi:	InChI=1S/C23H27ClN4O2S/c1-23(2,30-16-10-8-15(24)9-11-16)22(29)28(4)13-12-27(3)18-6-5-7-19-17(18)14-20(31-19)21(25)26/h5-11,14H,12-13H2,1-4H3,(H3,25,26)
Definition date:	2022-12-14
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	~{N}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{N},2-dimethyl-propanamide

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