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N9X

N9X
Name:	Ertapenem
Formula:	C22 H27 N3 O7 S
SMILES:	C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3ccc(cc3)C(O)=O)[CH]1C)C(O)=O
InChi:	InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-12(4-6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16-,17-,19-/m1/s1
Synonyms:	(3~{R},4~{R},5~{S})-3-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxylic acid
Definition date:	2022-08-16
Last modified:	2024-09-27
Release date:	2023-03-08
Identifier:	(2~{S},3~{R},4~{R})-4-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

SYS

SYS
Name:	3-[(2-amino-2-oxoethyl)selanyl]-L-alanine
Formula:	C5 H10 N2 O3 Se
SMILES:	O=C(O)C(N)C[Se]CC(=O)N
InChi:	InChI=1S/C5H10N2O3Se/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
Synonyms:	L-(Se-carboxamidomethyl)selenocysteine
Definition date:	2008-09-17
Last modified:	2024-09-27
Identifier:	3-[(2-amino-2-oxoethyl)selanyl]-L-alanine

PQI

PQI
Name:	1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
Formula:	C23 H25 Cl N4 O2
SMILES:	CCC(=O)N1CCN2Cc3ccc(c(Cl)c3OC[CH]2C1)c4c(C)ccc5n[nH]cc45
InChi:	InChI=1S/C23H25ClN4O2/c1-3-20(29)28-9-8-27-11-15-5-6-17(22(24)23(15)30-13-16(27)12-28)21-14(2)4-7-19-18(21)10-25-26-19/h4-7,10,16H,3,8-9,11-13H2,1-2H3,(H,25,26)/t16-/m0/s1
Definition date:	2022-10-04
Last modified:	2024-09-27
Release date:	2023-07-12
Identifier:	1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one

XUJ

XUJ
Name:	(2R)-2-amino-4-boronobutanoic acid
Formula:	C4 H10 B N O4
SMILES:	B(O)(CCC(C(O)=O)N)O
InChi:	InChI=1S/C4H10BNO4/c6-3(4(7)8)1-2-5(9)10/h3,9-10H,1-2,6H2,(H,7,8)/t3-/m1/s1
Definition date:	2021-01-13
Last modified:	2024-09-27
Release date:	2022-02-23
Identifier:	(2R)-2-amino-4-boronobutanoic acid

RC7

RC7
Name:	2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:	C17 H14 N4 O4
SMILES:	OC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)N=C1C=Cc3c[nH]cn3
InChi:	InChI=1S/C17H14N4O4/c22-13-4-1-11(2-5-13)7-14-17(25)21(9-16(23)24)15(20-14)6-3-12-8-18-10-19-12/h1-8,10,22H,9H2,(H,18,19)(H,23,24)/b6-3+,14-7-
Synonyms:	RED CHROMOPHORE (HIS-TYR-GLY)
Definition date:	2007-03-23
Last modified:	2024-09-27
Identifier:	2-[(4~{Z})-4-[(4-hydroxyphenyl)methylidene]-2-[(~{E})-2-(1~{H}-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

UXY

UXY
Name:	(4R)-4-hydroxy-L-lysine
Formula:	C6 H14 N2 O3
SMILES:	NC(C(O)=O)CC(CCN)O
InChi:	InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1
Definition date:	2020-06-04
Last modified:	2024-09-27
Release date:	2020-10-07
Identifier:	(4R)-4-hydroxy-L-lysine

QYG

QYG
Name:	{(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C16 H18 N4 O5
SMILES:	C(=O)(O)CN1C(C(CCC(N)=O)N)=NC(C1=O)=Cc2ccc(O)cc2
InChi:	InChI=1S/C16H18N4O5/c17-11(5-6-13(18)22)15-19-12(16(25)20(15)8-14(23)24)7-9-1-3-10(21)4-2-9/h1-4,7,11,21H,5-6,8,17H2,(H2,18,22)(H,23,24)/b12-7+/t11-/m0/s1
Definition date:	2019-01-16
Last modified:	2024-09-27
Release date:	2019-11-06
Identifier:	{(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

YLD

YLD
Name:	(1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:	C21 H30 F N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C21H30FN3O8S/c1-12(2)8-16(25-21(29)33-11-13-4-3-5-15(22)9-13)19(27)24-17(20(28)34(30,31)32)10-14-6-7-23-18(14)26/h3-5,9,12,14,16-17,20,28H,6-8,10-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20+/m0/s1
Definition date:	2021-03-12
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	(1R,2S)-2-[(N-{[(3-fluorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

YLE

YLE
Name:	8-(furan-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
Formula:	C15 H12 N2 O2
SMILES:	O=C1NCCc2c1[nH]c3c2cccc3c4cocc4
InChi:	InChI=1S/C15H12N2O2/c18-15-14-12(4-6-16-15)11-3-1-2-10(13(11)17-14)9-5-7-19-8-9/h1-3,5,7-8,17H,4,6H2,(H,16,18)
Definition date:	2023-12-05
Last modified:	2024-09-27
Release date:	2024-10-02
Identifier:	8-(furan-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

U6Y

U6Y
Name:	benzyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate
Formula:	C29 H41 N5 O7
SMILES:	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC1CC1)N1CC(CC1=O)NC(=O)OCc1ccccc1
InChi:	InChI=1S/C29H41N5O7/c1-17(2)12-23(34-15-21(14-24(34)35)32-29(40)41-16-18-6-4-3-5-7-18)27(38)33-22(13-19-10-11-30-26(19)37)25(36)28(39)31-20-8-9-20/h3-7,17,19-23,25,36H,8-16H2,1-2H3,(H,30,37)(H,31,39)(H,32,40)(H,33,38)/t19-,21-,22-,23-,25+/m0/s1
Definition date:	2022-08-08
Last modified:	2024-09-27
Release date:	2023-04-05
Identifier:	benzyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate

O3F

O3F
Name:	2-chloranyl-~{N}-[[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]methyl]ethanamide
Formula:	C23 H31 Cl2 N3 O3
SMILES:	ClCC(=O)NCC1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1
InChi:	InChI=1S/C23H31Cl2N3O3/c24-15-20(29)26-16-17-13-22(14-17)5-9-28(10-6-22)21(30)23(7-11-31-12-8-23)27-19-3-1-18(25)2-4-19/h1-4,17,27H,5-16H2,(H,26,29)
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]methyl]ethanamide

RQT

RQT
Name:	~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanamide
Formula:	C16 H15 N3 O
SMILES:	CCC(=O)Nc1cccc(c1)c2c[nH]c3ncccc23
InChi:	InChI=1S/C16H15N3O/c1-2-15(20)19-12-6-3-5-11(9-12)14-10-18-16-13(14)7-4-8-17-16/h3-10H,2H2,1H3,(H,17,18)(H,19,20)
Definition date:	2020-10-20
Last modified:	2024-09-27
Release date:	2020-12-02
Identifier:	~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanamide

NO1

NO1
Name:	4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid
Formula:	C11 H11 N O3
SMILES:	O=C(O)c2c(c1c(cccc1n2)CO)C
InChi:	InChI=1S/C11H11NO3/c1-6-9-7(5-13)3-2-4-8(9)12-10(6)11(14)15/h2-4,12-13H,5H2,1H3,(H,14,15)
Definition date:	2010-11-03
Last modified:	2024-09-27
Identifier:	4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid

VSC

VSC
Name:	N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENYL-PENTANE-1-SULFONIC ACID PHENYL ESTER
Formula:	C34 H36 N2 O6 S
SMILES:	O=S(=O)(Oc1ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4
InChi:	InChI=1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32-/m0/s1
Synonyms:	WRR-204
Definition date:	2000-05-03
Last modified:	2024-09-27
Identifier:	phenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenylpentane-1-sulfonate

Z10

Z10
Name:	[(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron
Formula:	C15 H16 B F N O4
SMILES:	C[CH](NC(=O)c1c(F)cccc1c2ccccc2)[B-](O)(O)O
InChi:	InChI=1S/C15H16BFNO4/c1-10(16(20,21)22)18-15(19)14-12(8-5-9-13(14)17)11-6-3-2-4-7-11/h2-10,20-22H,1H3,(H,18,19)/q-1/t10-/m1/s1
Definition date:	2010-12-15
Last modified:	2024-09-27
Identifier:	[(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron

UKD

UKD
Name:	3-(4-phosphono-1H-1,2,3-triazol-1-yl)-L-alanine
Formula:	C5 H9 N4 O5 P
SMILES:	OP(=O)(O)c1nnn(c1)CC(N)C(O)=O
InChi:	InChI=1S/C5H9N4O5P/c6-3(5(10)11)1-9-2-4(7-8-9)15(12,13)14/h2-3H,1,6H2,(H,10,11)(H2,12,13,14)/t3-/m0/s1
Synonyms:	pHis
Definition date:	2020-05-20
Last modified:	2024-09-27
Release date:	2021-02-03
Identifier:	3-(4-phosphono-1H-1,2,3-triazol-1-yl)-L-alanine

NA3

NA3
Name:	(3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTANOIC ACID
Formula:	C10 H9 Br N2 O4
SMILES:	O=C(c1cncc(Br)c1)NC(C=O)CC(=O)O
InChi:	InChI=1S/C10H9BrN2O4/c11-7-1-6(3-12-4-7)10(17)13-8(5-14)2-9(15)16/h1,3-5,8H,2H2,(H,13,17)(H,15,16)/t8-/m0/s1
Definition date:	2003-11-07
Last modified:	2024-09-27
Identifier:	(3S)-3-{[(5-bromopyridin-3-yl)carbonyl]amino}-4-oxobutanoic acid

YLJ

YLJ
Name:	(1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:	C21 H30 F N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C21H30FN3O8S/c1-12(2)8-16(25-21(29)33-11-13-4-3-5-15(22)9-13)19(27)24-17(20(28)34(30,31)32)10-14-6-7-23-18(14)26/h3-5,9,12,14,16-17,20,28H,6-8,10-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20-/m0/s1
Definition date:	2021-03-12
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	(1S,2S)-2-[(N-{[(3-fluorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

NA4

NA4
Name:	4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID
Formula:	C17 H14 N2 O6
SMILES:	O=C(O)CC(C=O)NC(=O)c2cncc(c1ccc(C(=O)O)cc1)c2
InChi:	InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
Definition date:	2003-11-19
Last modified:	2024-09-27
Identifier:	4-(5-{[(1S)-2-carboxy-1-formylethyl]carbamoyl}pyridin-3-yl)benzoic acid

S5K

S5K
Name:	[(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid
Formula:	C17 H20 B N O5
SMILES:	OB(O)[CH](Cc1coc2ccccc12)NC(=O)[CH]3C[CH]4CC[CH]3O4
InChi:	InChI=1S/C17H20BNO5/c20-17(13-8-11-5-6-15(13)24-11)19-16(18(21)22)7-10-9-23-14-4-2-1-3-12(10)14/h1-4,9,11,13,15-16,21-22H,5-8H2,(H,19,20)/t11-,13-,15+,16+/m1/s1
Synonyms:	[(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid
Definition date:	2020-11-08
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	[(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid

NO3

NO3
Name:	NITRATE ION
Formula:	N O3
SMILES:	[O-][N+]([O-])=O
InChi:	InChI=1S/NO3/c2-1(3)4/q-1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	nitrate

4EM

4EM
Name:	(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1H-pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}butyl dihydrogen phosphate
Formula:	C16 H27 N4 O8 P
SMILES:	P(OCC(C(C(NCCC(=O)NCCNC(=O)c1cccn1)=O)O)(C)C)(O)(O)=O
InChi:	InChI=1S/C16H27N4O8P/c1-16(2,10-28-29(25,26)27)13(22)15(24)19-7-5-12(21)18-8-9-20-14(23)11-4-3-6-17-11/h3-4,6,13,17,22H,5,7-10H2,1-2H3,(H,18,21)(H,19,24)(H,20,23)(H2,25,26,27)/t13-/m0/s1
Definition date:	2015-07-21
Last modified:	2024-09-27
Release date:	2015-09-16
Identifier:	(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1H-pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}butyl dihydrogen phosphate

YLL

YLL
Name:	(1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL
Formula:	C7 H14 O6
SMILES:	OC1C(C(O)C(O)C(O)C1O)CO
InChi:	InChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3-,4-,5+,6+,7-/m1/s1
Definition date:	2006-11-29
Last modified:	2024-09-27
Identifier:	(1R,2S,3S,4S,5R,6R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol

PQR

PQR
Name:	4-[methyl(nitroso)amino]benzene-1,2-diol
Formula:	C7 H8 N2 O3
SMILES:	O=NN(c1cc(O)c(O)cc1)C
InChi:	InChI=1S/C7H8N2O3/c1-9(8-12)5-2-3-6(10)7(11)4-5/h2-4,10-11H,1H3
Synonyms:	Methyl-3,4-dephostatin
Definition date:	2012-01-03
Last modified:	2024-09-27
Identifier:	4-[methyl(nitroso)amino]benzene-1,2-diol

ZNH

ZNH
Name:	PROTOPORPHYRIN IX CONTAINING ZN
Formula:	C34 H32 N4 O4 Zn
SMILES:	CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Zn][N]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=C)C(=C(CCC(O)=O)C5=C2)C
InChi:	InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2001-03-01
Last modified:	2024-09-27

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