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THZ

THZ
Name:	1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
Formula:	C13 H17 N5 O S
SMILES:	O=C(c1nc2ccccc2s1)C(N)CCCNC(=[N@H])N
InChi:	InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine

LBV

LBV
Name:	3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid
Formula:	C33 H37 N4 O6
SMILES:	CC=C1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3[NH+]=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p+1/b20-7+,26-13-,27-14-,28-15-/t19-/m0/s1
Synonyms:	2(R),3(E)- PHYTOCHROMOBILIN
Definition date:	2006-12-22
Last modified:	2024-09-27
Identifier:	3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

TW8

TW8
Name:	4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde
Formula:	C15 H14 N2 O3 S
SMILES:	O=Cc1ccc(cc1)[S](=O)(=O)N2CCNc3ccccc23
InChi:	InChI=1S/C15H14N2O3S/c18-11-12-5-7-13(8-6-12)21(19,20)17-10-9-16-14-3-1-2-4-15(14)17/h1-8,11,16H,9-10H2
Definition date:	2021-01-14
Last modified:	2024-09-27
Release date:	2021-09-15
Identifier:	4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde

V1E

V1E
Name:	~{N},~{N},4-trimethylbenzenesulfonamide
Formula:	C9 H13 N O2 S
SMILES:	CN(C)[S](=O)(=O)c1ccc(C)cc1
InChi:	InChI=1S/C9H13NO2S/c1-8-4-6-9(7-5-8)13(11,12)10(2)3/h4-7H,1-3H3
Definition date:	2021-04-06
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	~{N},~{N},4-trimethylbenzenesulfonamide

LBW

LBW
Name:	3-[2-[(Z)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Formula:	C33 H37 N4 O6
SMILES:	CC=C1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3[NH+]=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p+1/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1
Definition date:	2011-12-31
Last modified:	2024-09-27
Identifier:	3-[2-[(Z)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

Q93

Q93
Name:	(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
Formula:	C19 H23 F N2 O3
SMILES:	O=C(C1C(C(=O)O)C2CCC1C2)N1CCN(CC1)c1ccc(F)cc1
InChi:	InChI=1S/C19H23FN2O3/c20-14-3-5-15(6-4-14)21-7-9-22(10-8-21)18(23)16-12-1-2-13(11-12)17(16)19(24)25/h3-6,12-13,16-17H,1-2,7-11H2,(H,24,25)/t12-,13+,16-,17+/m0/s1
Definition date:	2022-06-02
Last modified:	2024-09-27
Release date:	2022-07-06
Identifier:	(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

MZN

MZN
Name:	7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one
Formula:	C21 H20 F N3 O3
SMILES:	CCC(=O)N1CC[CH](C1)C2=NC(=O)c3cc(ncc3C2)c4c(O)cccc4F
InChi:	InChI=1S/C21H20FN3O3/c1-2-19(27)25-7-6-12(11-25)16-8-13-10-23-17(9-14(13)21(28)24-16)20-15(22)4-3-5-18(20)26/h3-5,9-10,12,26H,2,6-8,11H2,1H3/t12-/m1/s1
Definition date:	2019-10-30
Last modified:	2024-09-27
Release date:	2020-04-08
Identifier:	7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one

QOB

QOB
Name:	~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide
Formula:	C26 H40 N4 O6
SMILES:	C[CH](O)[CH](NC(=O)CCCCc1ccccc1)C(=O)N[CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O
InChi:	InChI=1S/C26H40N4O6/c1-17-12-13-22(33)27-15-14-20(32)16-21(25(35)28-17)29-26(36)24(18(2)31)30-23(34)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,17-18,20-21,24,31-32H,6-7,10-16H2,1-2H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/t17-,18+,20-,21-,24-/m0/s1
Synonyms:	Syrbactin inhibitor
Definition date:	2020-07-09
Last modified:	2024-09-27
Release date:	2021-05-19
Identifier:	~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide

LBX

LBX
Name:	(E)-5-hydroxy-3-oxo-N-(3-oxopropylidene)-L-norvaline
Formula:	C8 H11 N O5
SMILES:	O=C(CCO)C(N=CCC=O)C(=O)O
InChi:	InChI=1S/C8H11NO5/c10-4-1-3-9-7(8(13)14)6(12)2-5-11/h3-4,7,11H,1-2,5H2,(H,13,14)/b9-3+/t7-/m0/s1
Definition date:	2022-03-01
Last modified:	2024-09-27
Release date:	2022-05-25
Identifier:	(E)-5-hydroxy-3-oxo-N-(3-oxopropylidene)-L-norvaline

PG9

PG9
Name:	D-PHENYLGLYCINE
Formula:	C8 H9 N O2
SMILES:	O=C(O)C(N)c1ccccc1
InChi:	InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1
Definition date:	2005-10-07
Last modified:	2024-09-27
Identifier:	(2R)-amino(phenyl)ethanoic acid

PGA

PGA
Name:	2-PHOSPHOGLYCOLIC ACID
Formula:	C2 H5 O6 P
SMILES:	O=P(O)(O)OCC(=O)O
InChi:	InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(phosphonooxy)acetic acid

V1H

V1H
Name:	3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine
Formula:	C11 H15 N O3 S
SMILES:	COC1CN(C1)[S](=O)(=O)c2ccc(C)cc2
InChi:	InChI=1S/C11H15NO3S/c1-9-3-5-11(6-4-9)16(13,14)12-7-10(8-12)15-2/h3-6,10H,7-8H2,1-2H3
Definition date:	2021-04-06
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine

LBZ

LBZ
Name:	(2~{S})-2-azanyl-6-benzamido-hexanoic acid
Formula:	C13 H18 N2 O3
SMILES:	N[CH](CCCCNC(=O)c1ccccc1)C(O)=O
InChi:	InChI=1S/C13H18N2O3/c14-11(13(17)18)8-4-5-9-15-12(16)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)(H,17,18)/t11-/m0/s1
Definition date:	2020-01-22
Last modified:	2024-09-27
Release date:	2020-11-18
Identifier:	(2~{S})-2-azanyl-6-benzamido-hexanoic acid

1QQ

1QQ
Name:	(3S)-3-methyl-2-oxopentanoic acid
Formula:	C6 H10 O3
SMILES:	O=C(C(=O)O)C(C)CC
InChi:	InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
Definition date:	2011-03-25
Last modified:	2024-09-27
Identifier:	(3S)-3-methyl-2-oxopentanoic acid

MZQ

MZQ
Name:	7-[2,4-bis(fluoranyl)phenyl]-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-isoquinolin-1-one
Formula:	C22 H20 F2 N2 O2
SMILES:	CCC(=O)N1CC[CH](C1)C2=NC(=O)c3cc(ccc3C2)c4ccc(F)cc4F
InChi:	InChI=1S/C22H20F2N2O2/c1-2-21(27)26-8-7-15(12-26)20-10-14-4-3-13(9-18(14)22(28)25-20)17-6-5-16(23)11-19(17)24/h3-6,9,11,15H,2,7-8,10,12H2,1H3/t15-/m1/s1
Definition date:	2019-10-30
Last modified:	2024-09-27
Release date:	2020-04-08
Identifier:	7-[2,4-bis(fluoranyl)phenyl]-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-isoquinolin-1-one

QOE

QOE
Name:	(2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide
Formula:	C24 H36 N4 O6
SMILES:	C[CH](O)[CH](NC(=O)CCc1ccccc1)C(=O)N[CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O
InChi:	InChI=1S/C24H36N4O6/c1-15-8-10-20(31)25-13-12-18(30)14-19(23(33)26-15)27-24(34)22(16(2)29)28-21(32)11-9-17-6-4-3-5-7-17/h3-7,15-16,18-19,22,29-30H,8-14H2,1-2H3,(H,25,31)(H,26,33)(H,27,34)(H,28,32)/t15-,16+,18-,19-,22-/m0/s1
Synonyms:	HB335
Definition date:	2020-07-09
Last modified:	2024-09-27
Release date:	2021-05-19
Identifier:	(2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide

TWE

TWE
Name:	1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile
Formula:	C14 H14 N2 O2
SMILES:	O=Cc1ccc(cc1)C(=O)N2CCC(CC2)C#N
InChi:	InChI=1S/C14H14N2O2/c15-9-11-5-7-16(8-6-11)14(18)13-3-1-12(10-17)2-4-13/h1-4,10-11H,5-8H2
Definition date:	2021-01-14
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile

V1K

V1K
Name:	2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole
Formula:	C15 H13 Cl N2 O3 S
SMILES:	COc1ccc2nc(Cl)n(c2c1)[S](=O)(=O)c3ccc(C)cc3
InChi:	InChI=1S/C15H13ClN2O3S/c1-10-3-6-12(7-4-10)22(19,20)18-14-9-11(21-2)5-8-13(14)17-15(18)16/h3-9H,1-2H3
Definition date:	2021-04-06
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole

QOH

QOH
Name:	11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide
Formula:	C28 H52 N4 O6
SMILES:	CC(C)CCCCCCCCCC(=O)N[CH]([CH](C)O)C(=O)N[CH]1C[CH](O)CCNC(=O)CC[CH](C)NC1=O
InChi:	InChI=1S/C28H52N4O6/c1-19(2)12-10-8-6-5-7-9-11-13-25(36)32-26(21(4)33)28(38)31-23-18-22(34)16-17-29-24(35)15-14-20(3)30-27(23)37/h19-23,26,33-34H,5-18H2,1-4H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/t20-,21+,22-,23-,26-/m0/s1
Synonyms:	Syrbactin inhibitor
Definition date:	2020-07-09
Last modified:	2024-09-27
Release date:	2021-05-19
Identifier:	11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide

R28

R28
Name:	propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
Formula:	C32 H41 N7 O4
SMILES:	CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
InChi:	InChI=1S/C32H41N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h10-13,16-20H,9,14-15H2,1-8H3,(H,34,40)(H,33,35,36)
Synonyms:	Mobocertinib, bound form
Definition date:	2020-08-26
Last modified:	2024-09-27
Release date:	2022-02-23
Identifier:	propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

RU8

RU8
Name:	bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+)
Formula:	C34 H26 I N7 O Ru
SMILES:	ICC(=O)Nc1cc7c6c2c1cccn2[Ru+2]%105(n3ccccc3c4ccccn45)(n6ccc7)n8ccccc8c9ccccn9%10
InChi:	InChI=1S/C14H10IN3O.2C10H8N2.Ru/c15-8-12(19)18-11-7-9-3-1-5-16-13(9)14-10(11)4-2-6-17-14
Definition date:	2010-07-20
Last modified:	2024-09-27
Identifier:	bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+)

Q9D

Q9D
Name:	benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
Formula:	C18 H18 N2 O5
SMILES:	c1c(cc(cc1)CC(C(C)=O)NC(=O)OCc2ccccc2)[N+](=O)[O-]
InChi:	InChI=1S/C18H18N2O5/c1-13(21)17(11-15-8-5-9-16(10-15)20(23)24)19-18(22)25-12-14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H,19,22)/t17-/m0/s1
Definition date:	2019-10-07
Last modified:	2024-09-27
Release date:	2020-09-09
Identifier:	benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate

QOK

QOK
Name:	7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione
Formula:	C11 H16 N4 O4
SMILES:	COCCOCn1cnc2N(C)C(=O)N(C)C(=O)c12
InChi:	InChI=1S/C11H16N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)7-19-5-4-18-3/h6H,4-5,7H2,1-3H3
Definition date:	2020-07-13
Last modified:	2024-09-27
Release date:	2020-12-16
Identifier:	7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione

1QX

1QX
Name:	dodecyl hydrogen (S)-(3-azidopropyl)phosphonate
Formula:	C15 H32 N3 O3 P
SMILES:	[N-]=[N+]=NCCCP(=O)(OCCCCCCCCCCCC)O
InChi:	InChI=1S/C15H32N3O3P/c1-2-3-4-5-6-7-8-9-10-11-14-21-22(19,20)15-12-13-17-18-16/h2-15H2,1H3,(H,19,20)
Definition date:	2013-05-01
Last modified:	2024-09-27
Release date:	2013-09-18
Identifier:	dodecyl hydrogen (S)-(3-azidopropyl)phosphonate

LQN

LQN
Name:	2-selanyl-~{N}-[3-[4-(trifluoromethyl)phenyl]phenyl]benzamide
Formula:	C20 H14 F3 N O Se
SMILES:	FC(F)(F)c1ccc(cc1)c2cccc(NC(=O)c3ccccc3[SeH])c2
InChi:	InChI=1S/C20H14F3NOSe/c21-20(22,23)15-10-8-13(9-11-15)14-4-3-5-16(12-14)24-19(25)17-6-1-2-7-18(17)26/h1-12,26H,(H,24,25)
Definition date:	2019-09-02
Last modified:	2024-09-27
Release date:	2020-03-18
Identifier:	2-selanyl-~{N}-[3-[4-(trifluoromethyl)phenyl]phenyl]benzamide

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