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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

NOU

NOU
Name:	(2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid
Formula:	C9 H13 N3 O2
SMILES:	O=C(O)C(N)CCNc1ccccn1
InChi:	InChI=1S/C9H13N3O2/c10-7(9(13)14)4-6-12-8-3-1-2-5-11-8/h1-3,5,7H,4,6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
Definition date:	2022-04-07
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	(2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid

NQ6

NQ6
Name:	N-(pyridin-2-yl)-L-asparagine
Formula:	C9 H11 N3 O3
SMILES:	O=C(Nc1ccccn1)CC(N)C(=O)O
InChi:	InChI=1S/C9H11N3O3/c10-6(9(14)15)5-8(13)12-7-3-1-2-4-11-7/h1-4,6H,5,10H2,(H,14,15)(H,11,12,13)/t6-/m0/s1
Definition date:	2022-04-07
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	N-(pyridin-2-yl)-L-asparagine

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

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

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

7TZ

7TZ
Name:	N-[(2S)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
Formula:	C32 H28 N6 O2
SMILES:	CCNC(=O)[CH](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4
InChi:	InChI=1S/C32H28N6O2/c1-4-33-32(40)30(38-31(39)25-12-14-27-29(19-25)37-21(3)20(2)36-27)18-23-8-5-22(6-9-23)7-10-24-11-13-26-28(17-24)35-16-15-34-26/h5-6,8-9,11-17,19,30H,4,18H2,1-3H3,(H,33,40)(H,38,39)/t30-/m0/s1
Definition date:	2023-03-10
Last modified:	2023-08-25
Release date:	2023-08-30
Identifier:	~{N}-[(2~{S})-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-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

ZWY

ZWY
Name:	17-oxoandrost-5-en-3beta-yl hydrogen sulfate
Formula:	C19 H28 O5 S
SMILES:	O=S(=O)(O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1
InChi:	InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1
Synonyms:	Dehydroepiandrosterone sulfate
Definition date:	2023-04-17
Last modified:	2023-08-22
Release date:	2023-06-07
Identifier:	17-oxo-8alpha,10alpha,13alpha,14beta-androst-5-en-3alpha-yl hydrogen sulfate

UFX

UFX
Name:	4-(4-cyclopropylbuta-1,3-diyn-1-yl)-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
Formula:	C19 H18 F2 N2 O4
SMILES:	FC(F)C(C)(O)C(NC(=O)c1ccc(cc1)C#CC#CC1CC1)C(=O)NO
InChi:	InChI=1S/C19H18F2N2O4/c1-19(26,18(20)21)15(17(25)23-27)22-16(24)14-10-8-13(9-11-14)5-3-2-4-12-6-7-12/h8-12,15,18,26-27H,6-7H2,1H3,(H,22,24)(H,23,25)/t15-,19+/m1/s1
Definition date:	2022-08-18
Last modified:	2023-08-18
Release date:	2023-08-23
Identifier:	4-(4-cyclopropylbuta-1,3-diyn-1-yl)-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

UG6

UG6
Name:	methyl N-acetyl-L-cysteinate
Formula:	C6 H11 N O3 S
SMILES:	COC(=O)C(NC(=O)C)CS
InChi:	InChI=1S/C6H11NO3S/c1-4(8)7-5(3-11)6(9)10-2/h5,11H,3H2,1-2H3,(H,7,8)/t5-/m0/s1
Definition date:	2022-08-18
Last modified:	2023-08-18
Release date:	2023-08-23
Identifier:	methyl N-acetyl-L-cysteinate

XPK

XPK
Name:	[(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium
Formula:	C23 H35 N O2
SMILES:	[C-]#[N+]C(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC=O
InChi:	InChI=1S/C23H35NO2/c1-15(24-4)19-7-8-20-18-6-5-16-13-17(26-14-25)9-11-22(16,2)21(18)10-12-23(19,20)3/h14-21H,5-13H2,1-3H3/t15-,16+,17+,18+,19+,20-,21+,22+,23-/m1/s1
Definition date:	2022-12-05
Last modified:	2023-08-18
Release date:	2023-08-23
Identifier:	(20R)-20-isocyano-5alpha,8alpha-pregnan-3alpha-yl formate

WAF

WAF
Name:	1-hydroxy-6-sulfanylidene-1,6-dihydropyridine-2-carboxylic acid
Formula:	C6 H5 N O3 S
SMILES:	S=C1C=CC=C(C(=O)O)N1O
InChi:	InChI=1S/C6H5NO3S/c8-6(9)4-2-1-3-5(11)7(4)10/h1-3,10H,(H,8,9)
Definition date:	2023-05-09
Last modified:	2023-08-18
Release date:	2023-08-23
Identifier:	1-hydroxy-6-sulfanylidene-1,6-dihydropyridine-2-carboxylic acid

V3E

V3E
Name:	methyl (2~{S})-2-azanyl-3-(2-hydroxyphenyl)propanoate
Formula:	C10 H13 N O3
SMILES:	COC(=O)[CH](N)Cc1ccccc1O
InChi:	InChI=1S/C10H13NO3/c1-14-10(13)8(11)6-7-4-2-3-5-9(7)12/h2-5,8,12H,6,11H2,1H3/t8-/m0/s1
Definition date:	2023-07-05
Last modified:	2023-08-18
Release date:	2023-08-23
Identifier:	methyl (2~{S})-2-azanyl-3-(2-hydroxyphenyl)propanoate

U86

U86
Name:	3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
Formula:	C20 H20 N4 O2
SMILES:	CCc1nc(N)nc(N)c1Cc2ccc(cc2)c3cccc(c3)C(O)=O
InChi:	InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)10-12-6-8-13(9-7-12)14-4-3-5-15(11-14)19(25)26/h3-9,11H,2,10H2,1H3,(H,25,26)(H4,21,22,23,24)
Definition date:	2023-05-24
Last modified:	2023-08-18
Release date:	2023-08-23
Identifier:	3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid

U8I

U8I
Name:	4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
Formula:	C20 H20 N4 O2
SMILES:	CCc1nc(N)nc(N)c1Cc2cccc(c2)c3ccc(cc3)C(O)=O
InChi:	InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)11-12-4-3-5-15(10-12)13-6-8-14(9-7-13)19(25)26/h3-10H,2,11H2,1H3,(H,25,26)(H4,21,22,23,24)
Definition date:	2023-05-24
Last modified:	2023-08-18
Release date:	2023-08-23
Identifier:	4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid

U8Y

U8Y
Name:	3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
Formula:	C20 H20 N4 O2
SMILES:	CCc1nc(N)nc(N)c1Cc2cccc(c2)c3cccc(c3)C(O)=O
InChi:	InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)10-12-5-3-6-13(9-12)14-7-4-8-15(11-14)19(25)26/h3-9,11H,2,10H2,1H3,(H,25,26)(H4,21,22,23,24)
Definition date:	2023-05-24
Last modified:	2023-08-18
Release date:	2023-08-23
Identifier:	3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid

0IH

0IH
Name:	(2R)-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid
Formula:	C29 H20 Cl2 N6 O3 S
SMILES:	OC(=O)[CH](CN1C(=O)c2cc(ccc2N=C1c3sc(Cl)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc(Cl)cc6
InChi:	InChI=1S/C29H20Cl2N6O3S/c30-19-8-5-16(6-9-19)13-18(29(39)40)15-37-27(24-11-12-25(31)41-24)32-23-10-7-17(14-22(23)28(37)38)20-3-1-2-4-21(20)26-33-35-36-34-26/h1-12,14,18H,13,15H2,(H,39,40)(H,33,34,35,36)/t18-/m1/s1
Definition date:	2022-10-03
Last modified:	2023-08-18
Release date:	2023-08-23
Identifier:	(2~{R})-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid

I8E

I8E
Name:	Tetrahydrocannabivarin
Formula:	C19 H26 O2
SMILES:	CCCc1cc2OC(C)(C)C3CCC(C)=CC3c2c(O)c1
InChi:	InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1
Synonyms:	(6aR,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol
Definition date:	2023-05-04
Last modified:	2023-08-18
Release date:	2023-08-23
Identifier:	(6aR,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol

KH0

KH0
Name:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Formula:	C31 H41 N5 O7
SMILES:	CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O
InChi:	InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-,25-/m0/s1
Synonyms:	(S,S,S)-13b
Definition date:	2023-08-14
Last modified:	2023-08-18
Release date:	2023-08-23
Identifier:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate

NSO

NSO
Name:	~{N}-[3-[[6-fluoranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide
Formula:	C28 H28 F N7 O
SMILES:	CN1CCN(CC1)c2ccc(Nc3nc(Nc4cccc(NC(=O)C=C)c4)c5cc(F)ccc5n3)cc2
InChi:	InChI=1S/C28H28FN7O/c1-3-26(37)30-21-5-4-6-22(18-21)31-27-24-17-19(29)7-12-25(24)33-28(34-27)32-20-8-10-23(11-9-20)36-15-13-35(2)14-16-36/h3-12,17-18H,1,13-16H2,2H3,(H,30,37)(H2,31,32,33,34)
Definition date:	2023-01-18
Last modified:	2023-08-18
Release date:	2023-08-23
Identifier:	~{N}-[3-[[6-fluoranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide

BY3

BY3
Name:	(E)-3-[(3S)-3-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine
Formula:	C19 H19 Cl N3 O8 P
SMILES:	O=P(O)(O)OCc1cnc(C)c(O)c1/C=N/C(CC1(Cl)c2ccccc2NC1=O)C(=O)O
InChi:	InChI=1S/C19H19ClN3O8P/c1-10-16(24)12(11(7-21-10)9-31-32(28,29)30)8-22-15(17(25)26)6-19(20)13-4-2-3-5-14(13)23-18(19)27/h2-5,7-8,15,24H,6,9H2,1H3,(H,23,27)(H,25,26)(H2,28,29,30)/b22-8+/t15-,19-/m0/s1
Definition date:	2023-04-24
Last modified:	2023-08-18
Release date:	2023-08-23
Identifier:	(E)-3-[(3S)-3-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine

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222415

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