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1IP

1IP
Name:	N~2~-(PHOSPHONOACETYL)-L-ASPARAGINE
Formula:	C6 H11 N2 O7 P
SMILES:	O=C(NC(C(=O)O)CC(=O)N)CP(=O)(O)O
InChi:	InChI=1S/C6H11N2O7P/c7-4(9)1-3(6(11)12)8-5(10)2-16(13,14)15/h3H,1-2H2,(H2,7,9)(H,8,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1
Definition date:	2006-10-16
Last modified:	2024-09-27
Identifier:	N~2~-(phosphonoacetyl)-L-asparagine

N63

N63
Name:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
Formula:	C22 H30 F3 N3 O8 S
SMILES:	FC(F)(F)c1cccc(c1)COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C22H30F3N3O8S/c1-12(2)8-16(28-21(32)36-11-13-4-3-5-15(9-13)22(23,24)25)19(30)27-17(20(31)37(33,34)35)10-14-6-7-26-18(14)29/h3-5,9,12,14,16-17,20,31H,6-8,10-11H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t14-,16-,17-,20?/m0/s1
Definition date:	2022-01-19
Last modified:	2024-09-27
Release date:	2022-05-04
Identifier:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

OSE

OSE
Name:	O-SULFO-L-SERINE
Formula:	C3 H7 N O6 S
SMILES:	O=S(=O)(O)OCC(C(=O)O)N
InChi:	InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
Definition date:	2005-02-24
Last modified:	2024-09-27
Identifier:	O-sulfo-L-serine

UT8

UT8
Name:	4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
Formula:	C16 H15 N O5 S
SMILES:	COc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)cc3
InChi:	InChI=1S/C16H15NO5S/c1-21-13-4-7-15-16(10-13)22-9-8-17(15)23(19,20)14-5-2-12(11-18)3-6-14/h2-7,10-11H,8-9H2,1H3
Definition date:	2021-03-17
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde

OCP

OCP
Name:	OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL ESTER
Formula:	C29 H59 N2 O7 P
SMILES:	O=P(O)(OCC(OC(=O)NCCCCCCCC)COC(=O)NCCCCCCCC)CCCCCCCC
InChi:	InChI=1S/C29H59N2O7P/c1-4-7-10-13-16-19-22-30-28(32)36-25-27(38-29(33)31-23-20-17-14-11-8-5-2)26-37-39(34,35)24-21-18-15-12-9-6-3/h27H,4-26H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t27-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2R)-2,3-bis[(octylcarbamoyl)oxy]propyl hydrogen (S)-octylphosphonate

SER

SER
Name:	SERINE
Formula:	C3 H7 N O3
SMILES:	O=C(O)C(N)CO
InChi:	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	L-serine

N65

N65
Name:	(2~{S})-2-azanyl-6-[(~{E})-pentan-2-ylideneamino]hexanal
Formula:	C11 H22 N2 O2
SMILES:	CCCC(C)=NCCCC[CH](N)C(O)=O
InChi:	InChI=1S/C11H22N2O2/c1-3-6-9(2)13-8-5-4-7-10(12)11(14)15/h10H,3-8,12H2,1-2H3,(H,14,15)/b13-9+/t10-/m0/s1
Definition date:	2019-11-13
Last modified:	2024-09-27
Release date:	2020-06-03
Identifier:	(2~{S})-2-azanyl-6-[(~{E})-pentan-2-ylideneamino]hexanoic acid

OCQ

OCQ
Name:	(3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXOBUTYL]PYRROLIDIN-2-ONE
Formula:	C8 H14 N2 O3
SMILES:	O=C1NCCC1CC(N)C(=O)CO
InChi:	InChI=1S/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/t5-,6-/m0/s1
Definition date:	2007-06-07
Last modified:	2024-09-27
Identifier:	(3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one

SET

SET
Name:	AMINOSERINE
Formula:	C3 H8 N2 O2
SMILES:	O=C(N)C(N)CO
InChi:	InChI=1S/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/t2-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	L-serinamide

MQ2

MQ2
Name:	~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
Formula:	C25 H32 Br N3 O2
SMILES:	CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3ccc(Br)cc3)c1
InChi:	InChI=1S/C25H32BrN3O2/c1-3-25(4-2,19-30)24(31)27-23-7-5-6-21(16-23)18-29-14-12-28(13-15-29)17-20-8-10-22(26)11-9-20/h5-11,16,19H,3-4,12-15,17-18H2,1-2H3,(H,27,31)
Definition date:	2019-10-19
Last modified:	2024-09-27
Release date:	2021-07-14
Identifier:	~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide

P8K

P8K
Name:	hexyl(octoxy)phosphinic acid
Formula:	C14 H31 O3 P
SMILES:	CCCCCCCCO[P](O)(=O)CCCCCC
InChi:	InChI=1S/C14H31O3P/c1-3-5-7-9-10-11-13-17-18(15,16)14-12-8-6-4-2/h3-14H2,1-2H3,(H,15,16)
Definition date:	2020-04-17
Last modified:	2024-09-27
Release date:	2022-07-06
Identifier:	hexyl(octoxy)phosphinic acid

R7U

R7U
Name:	RUTHENIUM WIRE, 7 CARBON LINKER
Formula:	C47 H65 N7 O Ru
SMILES:	O(c1cccc(N(C)C)c1)CCCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10
InChi:	InChI=1S/C27H31N3O.C10H18N2.C10H16N2.Ru/c1-30(2)23-12-8-13-24(20-23)31-19-7-5-3-4-6-10-21-16-18-29-27-25(21)15-14-22-11-9-17-28-26(22)27
Synonyms:	BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEP TYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
Definition date:	2006-02-24
Last modified:	2024-09-27
Identifier:	[(2R,2'R)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[7-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)heptyl]oxy}-N,N-dimethylanilinato(2-)][(6R)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium

P8L

P8L
Name:	[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C24 H42 N3 O8 S
SMILES:	CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O
InChi:	InChI=1S/C24H40N3O8S/c1-14(2)10-19(27-24(31)35-13-17-11-18(17)15-6-4-3-5-7-15)22(29)26-20(23(30)36(32,33)34)12-16-8-9-25-21(16)28/h14-20,23,30H,3-13H2,1-2H3,(H3-2,25,26,27,28,29,31,32,33,34)/q-1/p+2/t16-,17+,18+,19-,20-,23+/m0/s1
Definition date:	2022-05-26
Last modified:	2024-09-27
Release date:	2022-06-22
Identifier:	[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

W1U

W1U
Name:	N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-[(2R)-2-phenylazetidine-1-carbonyl]-L-leucinamide
Formula:	C24 H36 N4 O4
SMILES:	O=C(NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO)N1CCC1c1ccccc1
InChi:	InChI=1S/C24H36N4O4/c1-24(2,3)14-19(22(31)26-18(15-29)13-17-9-11-25-21(17)30)27-23(32)28-12-10-20(28)16-7-5-4-6-8-16/h4-8,17-20,29H,9-15H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)/t17-,18+,19-,20+/m0/s1
Definition date:	2023-09-21
Last modified:	2024-09-27
Release date:	2024-09-25
Identifier:	N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-[(2R)-2-phenylazetidine-1-carbonyl]-L-leucinamide

MQ4

MQ4
Name:	(1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid
Formula:	C9 H10 F3 N O3
SMILES:	C(C(C=O)C=1CC(CC=1N)C(=O)O)(F)(F)F
InChi:	InChI=1S/C9H10F3NO3/c10-9(11,12)6(3-14)5-1-4(8(15)16)2-7(5)13/h3-4,6H,1-2,13H2,(H,15,16)/t4-,6+/m0/s1
Definition date:	2019-04-10
Last modified:	2024-09-27
Release date:	2019-09-18
Identifier:	(1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid

OSL

OSL
Name:	(2R)-2-hydroxy-3-(sulfooxy)propanoic acid
Formula:	C3 H6 O7 S
SMILES:	O=S(=O)(OCC(O)C(=O)O)O
InChi:	InChI=1S/C3H6O7S/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1
Definition date:	2010-11-10
Last modified:	2024-09-27
Identifier:	(2R)-2-hydroxy-3-(sulfooxy)propanoic acid

4NT

4NT
Name:	[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(3-chloro-4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
Formula:	C15 H16 Cl N3 O5
SMILES:	NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=Cc2cc(Cl)c(cc2)O
InChi:	InChI=1S/C15H16ClN3O5/c1-7(20)13(17)14-18-10(15(24)19(14)6-12(22)23)5-8-2-3-11(21)9(16)4-8/h2-5,7,13,20-21H,6,17H2,1H3,(H,22,23)/b10-5-/t7-,13+/m1/s1
Synonyms:	PEPTIDE DERIVED CHROMOPHORE
Definition date:	2015-04-21
Last modified:	2024-09-27
Release date:	2015-06-10
Identifier:	[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(3-chloro-4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

SEZ

SEZ
Name:	1,3,5-trimethylbenzene
Formula:	C9 H12
SMILES:	Cc1cc(C)cc(C)c1
InChi:	InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
Synonyms:	mesitylene
Definition date:	2020-11-13
Last modified:	2024-09-27
Release date:	2020-12-02
Identifier:	1,3,5-trimethylbenzene

TAJ

TAJ
Name:	taccalonolide AJ
Formula:	C34 H46 O14
SMILES:	C[CH]1C[C]2(O)OC(=O)[C](C)(O)[C]2(C)[CH]3[CH](O)[CH]4[CH]5[CH](O)C(=O)[CH]6C[CH]7O[CH]7[CH](OC(C)=O)[C]6(C)[CH]5[CH](OC(C)=O)[CH](OC(C)=O)[C]4(C)[CH]13
InChi:	InChI=1S/C34H46O14/c1-11-10-34(43)32(7,33(8,42)29(41)48-34)21-18(11)31(6)19(24(21)40)17-20(26(44-12(2)35)28(31)46-14(4)37)30(5)15(22(38)23(17)39)9-16-25(47-16)27(30)45-13(3)36/h11,15-21,23-28,39-40,42-43H,9-10H2,1-8H3/t11-,15-,16+,17+,18+,19-,20-,21+,23-,24-,25+,26+,27+,28+,30+,31-,32+,33-,34+/m1/s1
Definition date:	2015-12-01
Last modified:	2024-09-27
Release date:	2017-01-11

4NU

4NU
Name:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C15 H15 Cl2 N3 O5
SMILES:	NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=CC2C=C(Cl)C(C(=C2)Cl)=O
InChi:	InChI=1S/C15H15Cl2N3O5/c1-6(21)12(18)14-19-10(15(25)20(14)5-11(22)23)4-7-2-8(16)13(24)9(17)3-7/h2-4,6-7,12,21H,5,18H2,1H3,(H,22,23)/b10-4-/t6-,12+/m1/s1
Synonyms:	PEPTIDE DERIVED CHROMOPHORE
Definition date:	2015-04-21
Last modified:	2024-09-27
Release date:	2015-06-10
Identifier:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

TOO

TOO
Name:	(4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form
Formula:	C61 H81 N13 O7
SMILES:	CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCCC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1
InChi:	InChI=1S/C61H81N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,14,19-21,24-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-13,15-18,22-23,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/t41-,45-,46-,50-,51+,56+/m1/s1
Definition date:	2022-07-27
Last modified:	2024-09-27
Release date:	2023-03-08
Identifier:	(4R)-4-(2-{2-[4-(4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobutyl)piperazin-1-yl]ethoxy}acetamido)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide

RM9

RM9
Name:	(1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
Formula:	C10 H8 B F O4
SMILES:	B1(Oc3c(C(O)=O)c(ccc3C2C1C2)F)O
InChi:	InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1
Definition date:	2019-11-24
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	(1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

QU5

QU5
Name:	4-methoxycyclohexa-2,5-diene-1-thione
Formula:	C7 H10 O S
SMILES:	CO[CH]1C=C[CH](S)C=C1
InChi:	InChI=1S/C7H10OS/c1-8-6-2-4-7(9)5-3-6/h2-7,9H,1H3/t6-,7+
Definition date:	2020-08-11
Last modified:	2024-09-27
Release date:	2021-04-21
Identifier:	4-methoxycyclohexa-2,5-diene-1-thiol

TOQ

TOQ
Name:	6,7-dihydroxy-L-tryptophan
Formula:	C11 H12 N2 O4
SMILES:	O=C(O)C(N)Cc2c1ccc(O)c(O)c1nc2
InChi:	InChI=1S/C11H12N2O4/c12-7(11(16)17)3-5-4-13-9-6(5)1-2-8(14)10(9)15/h1-2,4,7,13-15H,3,12H2,(H,16,17)/t7-/m0/s1
Definition date:	2011-07-22
Last modified:	2024-09-27
Identifier:	6,7-dihydroxy-L-tryptophan

OSS

OSS
Name:	6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID
Formula:	C11 H23 N O3 S3
SMILES:	O=C(O)CCCCC(SSCCO)CCSCN
InChi:	InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(6S)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid

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