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NML

NML
Name:	N-METHYLACETAMIDE
Formula:	C3 H7 N O
SMILES:	O=C(NC)C
InChi:	InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)
Definition date:	2006-10-27
Last modified:	2024-09-27
Identifier:	N-methylacetamide

OGX

OGX
Name:	2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}-8-oxoguanosine
Formula:	C12 H19 N6 O7 P S
SMILES:	O=P(O)(OCC3OC(N2C(=O)NC1=C2N=C(N)NC1=O)CC3O)NCCS
InChi:	InChI=1S/C12H19N6O7PS/c13-11-16-9-8(10(20)17-11)15-12(21)18(9)7-3-5(19)6(25-7)4-24-26(22,23)14-1-2-27/h5-7,19,27H,1-4H2,(H,15,21)(H2,14,22,23)(H3,13,16,17,20)/t5-,6+,7+/m0/s1
Definition date:	2009-09-10
Last modified:	2024-09-27
Identifier:	2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}-8-oxoguanosine

NMM

NMM
Name:	(2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic acid
Formula:	C7 H16 N4 O2
SMILES:	O=C(O)C(N)CCCNC(=[N@H])NC
InChi:	InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
Synonyms:	L-NMMA
Definition date:	2005-12-28
Last modified:	2024-09-27
Identifier:	N~5~-(N-methylcarbamimidoyl)-L-ornithine

M0C

M0C
Name:	(1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C27 H40 F3 N5 O6
SMILES:	CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C27H40F3N5O6/c1-25(2,3)19(33-24(41)27(28,29)30)23(40)35-12-14-16(26(14,4)5)17(35)21(38)32-15(11-13-7-8-31-20(13)37)18(36)22(39)34-9-6-10-34/h13-19,36H,6-12H2,1-5H3,(H,31,37)(H,32,38)(H,33,41)/t13-,14-,15-,16-,17-,18+,19+/m0/s1
Definition date:	2022-03-10
Last modified:	2024-09-27
Release date:	2023-09-06
Identifier:	(1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

SXA

SXA
Name:	THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
Formula:	C13 H25 N2 O8 P S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)C
InChi:	InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m1/s1
Definition date:	2009-03-17
Last modified:	2024-09-27
Identifier:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] ethanethioate

XT8

XT8
Name:	(2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:	C15 H18 N2 O6 S2
SMILES:	C(=O)C(NC(C(c1cscc1)C(O)=O)=O)C2SC(C(C(O)=O)N2)(C)C
InChi:	InChI=1S/C15H18N2O6S2/c1-15(2)10(14(22)23)17-12(25-15)8(5-18)16-11(19)9(13(20)21)7-3-4-24-6-7/h3-6,8-10,12,17H,1-2H3,(H,16,19)(H,20,21)(H,22,23)/t8-,9-,10+,12-/m1/s1
Synonyms:	ticarcillin
Definition date:	2019-10-15
Last modified:	2024-09-27
Release date:	2019-10-30
Identifier:	(2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

OGZ

OGZ
Name:	[3-(trifluoromethyl)phenyl]methanamine
Formula:	C8 H8 F3 N
SMILES:	NCc1cccc(c1)C(F)(F)F
InChi:	InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2
Definition date:	2020-03-09
Last modified:	2024-09-27
Release date:	2021-03-31
Identifier:	[3-(trifluoromethyl)phenyl]methanamine

YXY

YXY
Name:	4,4-difluorocyclohexane-1-carboxamide
Formula:	C7 H11 F2 N O
SMILES:	FC1(F)CCC(CC1)C(N)=O
InChi:	InChI=1S/C7H11F2NO/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4H2,(H2,10,11)
Definition date:	2023-06-22
Last modified:	2024-09-27
Release date:	2023-07-12
Identifier:	4,4-difluorocyclohexane-1-carboxamide

MF2

MF2
Name:	CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE
Formula:	C15 H30 N2 O2
SMILES:	O=CNCCCCCCCCN1CC(OC(C)C1)C
InChi:	InChI=1S/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/t14-,15+
Synonyms:	MF268
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N-{8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl}formamide

OH
Name:	HYDROXIDE ION
Formula:	H O
SMILES:	[OH-]
InChi:	InChI=1S/H2O/h1H2/p-1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	hydroxide

SXC

SXC
Name:	bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+)
Formula:	C21 H27 Br N O5 P Pd S2
SMILES:	[O-][N+](=O)c4ccc(OP(=O)(OCC)CCCc1cc2c3c(c1)C[S+](C)[Pd]3(Br)[S+](C2)C)cc4
InChi:	InChI=1S/C21H27NO5PS2.BrH.Pd/c1-4-26-28(25,27-21-9-7-20(8-10-21)22(23)24)11-5-6-17-12-18(15-29-2)14-19(13-17)16-30-3
Synonyms:	ethyl 4-nitrophenyl P-[3-(4-(bromopallado)-1,3-bis[(methylthio)methyl]-phenyl)propyl]phosphonate
Definition date:	2008-10-08
Last modified:	2024-09-27
Identifier:	bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+)

NMP

NMP
Name:	2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE
Formula:	C17 H32 N6 O3 S
SMILES:	O=C(NCCCS)C(NC(=O)CNC(=O)C(NC(=[N@H])N)C1CCCCC1)C
InChi:	InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14+/m0/s1
Definition date:	2002-07-09
Last modified:	2024-09-27
Identifier:	N-[(2R)-2-carbamimidamido-2-cyclohexylacetyl]glycyl-N-(3-sulfanylpropyl)-L-alaninamide

VQN

VQN
Name:	(phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C46 H57 F N8 O9
SMILES:	CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=CC(=O)N3CCN(CC3)CC4CCN(CC4)c5cc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c6cc5F
InChi:	InChI=1S/C46H57FN8O9/c1-28(2)22-36(50-46(63)64-27-30-6-4-3-5-7-30)42(59)49-32(23-31-12-15-48-41(31)58)8-11-40(57)54-20-18-52(19-21-54)26-29-13-16-53(17-14-29)38-25-34-33(24-35(38)47)44(61)55(45(34)62)37-9-10-39(56)51-43(37)60/h3-8,11,24-25,28-29,31-32,36-37H,9-10,12-23,26-27H2,1-2H3,(H,48,58)(H,49,59)(H,50,63)(H,51,56,60)/b11-8-/t31-,32-,36-,37-/m1/s1
Definition date:	2023-03-28
Last modified:	2024-09-27
Release date:	2024-01-17
Identifier:	(phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

SXD

SXD
Name:	N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:	C17 H31 N2 O9 P S
SMILES:	O=C(NCCSCCC(=O)CC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:	InChI=1S/C17H31N2O9PS/c1-12(20)10-13(21)5-8-30-9-7-18-14(22)4-6-19-16(24)15(23)17(2,3)11-28-29(25,26)27/h15,23H,4-11H2,1-3H3,(H,18,22)(H,19,24)(H2,25,26,27)/t15-/m1/s1
Definition date:	2009-04-02
Last modified:	2024-09-27
Identifier:	N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

SJF

SJF
Name:	(1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide
Formula:	C23 H29 Cl2 N3 O5
SMILES:	O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)COc1ccc(Cl)c(Cl)c1
InChi:	InChI=1S/C23H29Cl2N3O5/c24-18-5-4-16(9-19(18)25)33-12-20(30)28-10-14-2-1-3-17(14)21(28)23(32)27-15(11-29)8-13-6-7-26-22(13)31/h4-5,9,13-15,17,21,29H,1-3,6-8,10-12H2,(H,26,31)(H,27,32)/t13-,14-,15-,17-,21-/m0/s1
Definition date:	2023-08-28
Last modified:	2024-09-27
Release date:	2024-08-28
Identifier:	(1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide

U5G

U5G
Name:	boceprevir (bound form)
Formula:	C27 H47 N5 O5
SMILES:	C(=O)(NC(C)(C)C)NC(C(C)(C)C)C(N1CC3C(C1C(=O)NC(CC2CCC2)C(O)C(=O)N)C3(C)C)=O
InChi:	InChI=1S/C27H47N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-20,33H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,19+,20+/m0/s1
Synonyms:	(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Definition date:	2020-04-23
Last modified:	2024-09-27
Release date:	2020-05-06
Identifier:	(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

YK3

YK3
Name:	tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
Formula:	C25 H31 N5 O4 S2
SMILES:	CCS(=O)(=O)Nc1ccc(cc1)C1=NC(CC(=O)OC(C)(C)C)c2nnc(C)n2c2sc(C)c(C)c21
InChi:	InChI=1S/C25H31N5O4S2/c1-8-36(32,33)29-18-11-9-17(10-12-18)22-21-14(2)15(3)35-24(21)30-16(4)27-28-23(30)19(26-22)13-20(31)34-25(5,6)7/h9-12,19,29H,8,13H2,1-7H3/t19-/m0/s1
Definition date:	2023-02-09
Last modified:	2024-09-27
Release date:	2023-03-08
Identifier:	tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate

WLP

WLP
Name:	2-chlorobenzene-1-thiol
Formula:	C6 H5 Cl S
SMILES:	c1cccc(c1Cl)S
InChi:	InChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-4,8H
Definition date:	2020-10-30
Last modified:	2024-09-27
Release date:	2020-11-11
Identifier:	2-chlorobenzene-1-thiol

SXE

SXE
Name:	O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE
Formula:	C8 H19 N2 O5 P
SMILES:	O=P(OCC)(OCC(N)C(=O)O)NC(C)C
InChi:	InChI=1S/C8H19N2O5P/c1-4-14-16(13,10-6(2)3)15-5-7(9)8(11)12/h6-7H,4-5,9H2,1-3H3,(H,10,13)(H,11,12)/t7-,16-/m0/s1
Definition date:	2007-02-13
Last modified:	2024-09-27
Identifier:	O-{(S)-ethoxy[(1-methylethyl)amino]phosphoryl}-L-serine

O1R

O1R
Name:	(2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile
Formula:	C12 H6 Cl N5
SMILES:	N#Cc1ccc(Cl)nc1n1ccc2ncncc21
InChi:	InChI=1S/C12H6ClN5/c13-11-2-1-8(5-14)12(17-11)18-4-3-9-10(18)6-15-7-16-9/h1-4,6-7H
Definition date:	2022-04-15
Last modified:	2024-09-27
Release date:	2022-07-06
Identifier:	(2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile

YY3

YY3
Name:	N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
Formula:	C28 H33 N7 O2
SMILES:	CN(CCN(c1cc(c(cc1NC(C=C)=O)Nc2nc(ccn2)c3cn(c4c3cccc4)C)OC)C)C
InChi:	InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
Synonyms:	Osimertinib
Definition date:	2015-04-14
Last modified:	2024-09-27
Release date:	2015-11-11
Identifier:	N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide

PPB

PPB
Name:	1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID
Formula:	C23 H27 B N4 O4
SMILES:	O=C(NC(B(O)O)Cc1cccc(C#N)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1
Synonyms:	(D)PHE-PRO-BOROPHE(M-CN)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	D-phenylalanyl-N-[(1R)-2-(3-cyanophenyl)-1-(dihydroxyboranyl)ethyl]-L-prolinamide

4CY

4CY
Name:	nitrilo-L-methionine
Formula:	C5 H8 N2 O2 S
SMILES:	N#CSCCC(C(=O)O)N
InChi:	InChI=1S/C5H8N2O2S/c6-3-10-2-1-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1
Definition date:	2010-09-07
Last modified:	2024-09-27
Identifier:	nitrilo-L-methionine

M0H

M0H
Name:	S-(HYDROXYMETHYL)-L-CYSTEINE
Formula:	C4 H9 N O3 S
SMILES:	O=C(O)C(N)CSCO
InChi:	InChI=1S/C4H9NO3S/c5-3(4(7)8)1-9-2-6/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
Definition date:	2007-04-30
Last modified:	2024-09-27
Identifier:	S-(hydroxymethyl)-L-cysteine

UJ1

UJ1
Name:	N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C26 H33 N5 O2
SMILES:	N(c1c(cccc1C)CC)C(=O)C(N(c2cc(nn2)C(C)(C)C)C(CC)=O)c3cnccc3
InChi:	InChI=1S/C26H33N5O2/c1-7-18-12-9-11-17(3)23(18)28-25(33)24(19-13-10-14-27-16-19)31(22(32)8-2)21-15-20(29-30-21)26(4,5)6/h9-16,24H,7-8H2,1-6H3,(H,28,33)(H,29,30)/t24-/m1/s1
Definition date:	2020-05-18
Last modified:	2024-09-27
Release date:	2020-05-27
Identifier:	N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

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