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UUI

UUI
Name:	(1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C22 H24 Cl2 N4 O2 S
SMILES:	Clc1cc(Cl)cc(c1)[S](=N)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4
InChi:	InChI=1S/C22H24Cl2N4O2S/c1-2-15-13-27(14-18-6-3-4-9-26-18)22(29)21-8-5-7-20(15)28(21)31(25,30)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21,25H,1,5,7-8,13-14H2/t15-,20+,21-,31-/m0/s1
Definition date:	2023-02-14
Last modified:	2023-09-01
Release date:	2023-09-06
Identifier:	(1~{S},5~{S},6~{R})-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

LOO

LOO
Name:	2-[4-[[2,5-bis(oxidanylidene)-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid
Formula:	C23 H23 F3 N2 O5
SMILES:	Cc1cc(CN2C(=O)CN(C2=O)c3ccc(cc3)C(F)(F)F)cc(C)c1OC(C)(C)C(O)=O
InChi:	InChI=1S/C23H23F3N2O5/c1-13-9-15(10-14(2)19(13)33-22(3,4)20(30)31)11-28-18(29)12-27(21(28)32)17-7-5-16(6-8-17)23(24,25)26/h5-10H,11-12H2,1-4H3,(H,30,31)
Definition date:	2022-12-01
Last modified:	2023-09-01
Release date:	2023-09-06
Identifier:	2-[4-[[2,5-bis(oxidanylidene)-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid

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

8VG

8VG
Name:	5-[[(5~{S})-6-[[(1~{S})-1-(4-hydroxyphenyl)-2-oxidanylidene-2-(prop-2-ynylamino)ethyl]amino]-6-oxidanylidene-5-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]carbonylamino]hexyl]amino]-5-sulfanylidene-pentanoic acid
Formula:	C31 H33 F3 N6 O6 S
SMILES:	OC(=O)CCCC(=S)NCCCC[CH](NC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F)C(=O)N[CH](C(=O)NCC#C)c3ccc(O)cc3
InChi:	InChI=1S/C31H33F3N6O6S/c1-2-17-36-29(46)26(19-11-15-22(41)16-12-19)38-28(45)23(6-3-4-18-35-24(47)7-5-8-25(42)43)37-27(44)20-9-13-21(14-10-20)30(39-40-30)31(32,33)34/h1,9-16,23,26,41H,3-8,17-18H2,(H,35,47)(H,36,46)(H,37,44)(H,38,45)(H,42,43)/t23-,26-/m0/s1
Definition date:	2022-03-09
Last modified:	2023-09-01
Release date:	2023-09-06
Identifier:	5-[[(5~{S})-6-[[(1~{S})-1-(4-hydroxyphenyl)-2-oxidanylidene-2-(prop-2-ynylamino)ethyl]amino]-6-oxidanylidene-5-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]carbonylamino]hexyl]amino]-5-sulfanylidene-pentanoic acid

DZQ

DZQ
Name:	Olodaterol
Formula:	C21 H26 N2 O5
SMILES:	COc1ccc(CC(C)(C)NC[CH](O)c2cc(O)cc3NC(=O)COc23)cc1
InChi:	InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1
Synonyms:	868049-49-4
Definition date:	2023-06-06
Last modified:	2023-09-01
Release date:	2023-09-06
Identifier:	8-[(1~{R})-2-[[1-(4-methoxyphenyl)-2-methyl-propan-2-yl]amino]-1-oxidanyl-ethyl]-6-oxidanyl-4~{H}-1,4-benzoxazin-3-one

8KT

8KT
Name:	4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzoic acid
Formula:	C9 H5 F3 N2 O2
SMILES:	OC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F
InChi:	InChI=1S/C9H5F3N2O2/c10-9(11,12)8(13-14-8)6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)
Definition date:	2022-03-09
Last modified:	2023-09-01
Release date:	2023-09-06
Identifier:	4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzoic 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

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

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

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

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

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

M5O

M5O
Name:	(2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol
Formula:	C15 H14 O6
SMILES:	O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3
InChi:	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1
Synonyms:	(-)-catechin
Definition date:	2022-07-22
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	(2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol

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

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

VZA

VZA
Name:	methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid
Formula:	C6 H12 N O2 P
SMILES:	C[P](O)(=O)C1=CCNCC1
InChi:	InChI=1S/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)
Synonyms:	1,2,5,6-Tetrahydropyridin-4-yl)methylphosphinic acid
Definition date:	2023-04-18
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid

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

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

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

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

P8A

P8A
Name:	5-butyl-1~{H}-pyrazole-3-carboxylic acid
Formula:	C8 H12 N2 O2
SMILES:	CCCCc1[nH]nc(c1)C(O)=O
InChi:	InChI=1S/C8H12N2O2/c1-2-3-4-6-5-7(8(11)12)10-9-6/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
Definition date:	2023-03-04
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	5-butyl-1~{H}-pyrazole-3-carboxylic acid

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

W65

W65
Name:	2,2-bis(fluoranyl)-1-phenyl-ethanone
Formula:	C8 H6 F2 O
SMILES:	FC(F)C(=O)c1ccccc1
InChi:	InChI=1S/C8H6F2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,8H
Definition date:	2023-05-09
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	2,2-bis(fluoranyl)-1-phenyl-ethanone

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