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S1B

S1B
Name:	4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one
Formula:	C15 H19 B N2 O4
SMILES:	CN1CCN(C(=O)c2ccc3COB(O)c3c2)C(C)(C)C1=O
InChi:	InChI=1S/C15H19BN2O4/c1-15(2)14(20)17(3)6-7-18(15)13(19)10-4-5-11-9-22-16(21)12(11)8-10/h4-5,8,21H,6-7,9H2,1-3H3
Synonyms:	1,3,3-trimethyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one
Definition date:	2020-11-04
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	1,3,3-trimethyl-4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one

XYC

XYC
Name:	(2~{S})-2-azanyl-3-cyclopentyl-propanoic acid
Formula:	C8 H15 N O2
SMILES:	N[CH](CC1CCCC1)C(O)=O
InChi:	InChI=1S/C8H15NO2/c9-7(8(10)11)5-6-3-1-2-4-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m0/s1
Definition date:	2016-06-10
Last modified:	2024-09-27
Release date:	2017-05-31
Identifier:	(2~{S})-2-azanyl-3-cyclopentyl-propanoic acid

X2I

X2I
Name:	(15,16)-DIHYDROBILIVERDIN (SINGLY LINKED)
Formula:	C33 H40 N4 O6
SMILES:	O=C(O)CCc1c(C)c(/C=C2NC(=O)C(C)=C2CC)[NH]c1Cc1[NH]c(CC2NC(=O)C(C=C)=C2C)c(C)c1CCC(=O)O
InChi:	InChI=1S/C33H40N4O6/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/h8,14,26,34-35H,2,7,9-13,15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-/t26-/m1/s1
Synonyms:	3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid
Definition date:	2023-10-19
Last modified:	2024-09-27
Release date:	2023-10-25
Identifier:	3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid

PMS

PMS
Name:	phenylmethanesulfonic acid
Formula:	C7 H8 O3 S
SMILES:	O=S(=O)(O)Cc1ccccc1
InChi:	InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
Definition date:	2009-08-24
Last modified:	2024-09-27
Identifier:	phenylmethanesulfonic acid

SUU

SUU
Name:	(E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form
Formula:	C16 H13 N5 O
SMILES:	NC(=O)C(C#N)Cc1cccc(c1)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C16H13N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-6,9,12H,7H2,(H2,18,22)(H,19,20,21)/t12-/m0/s1
Definition date:	2022-07-11
Last modified:	2024-09-27
Release date:	2022-08-31
Identifier:	(2S)-2-cyano-3-[(3M)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide

VAY

VAY
Name:	{(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate
Formula:	C22 H24 Br N5 O7 S2
SMILES:	C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4cc(C(C)(c3cccc(n3)Br)O)cs4)=O)O)O
InChi:	InChI=1S/C22H24BrN5O7S2/c1-22(32,16-3-2-4-17(23)28-16)12-6-15(36-9-12)19(30)13-7-25-10-26-21(13)27-14-5-11(18(29)20(14)31)8-35-37(24,33)34/h2-4,6-7,9-11,14,18,20,29,31-32H,5,8H2,1H3,(H2,24,33,34)(H,25,26,27)/t11-,14-,18-,20+,22+/m1/s1
Definition date:	2020-07-22
Last modified:	2024-09-27
Release date:	2021-03-10
Identifier:	{(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate

UUW

UUW
Name:	N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide
Formula:	C31 H46 N4 O3
SMILES:	CC(C)C[CH](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2
InChi:	InChI=1S/C31H46N4O3/c1-25(2)22-28(33-29(36)18-11-12-21-34(3)4)31(38)32-20-13-19-30(37)35(23-26-14-7-5-8-15-26)24-27-16-9-6-10-17-27/h5-10,14-17,25,28H,11-13,18-24H2,1-4H3,(H,32,38)(H,33,36)/t28-/m0/s1
Synonyms:	(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide
Definition date:	2021-03-21
Last modified:	2024-09-27
Release date:	2021-09-08
Identifier:	(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide

SGH

SGH
Name:	1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenyl-imidazole
Formula:	C17 H13 F3 N2
SMILES:	Cc1ccc(cc1C(F)(F)F)n2ccnc2c3ccccc3
InChi:	InChI=1S/C17H13F3N2/c1-12-7-8-14(11-15(12)17(18,19)20)22-10-9-21-16(22)13-5-3-2-4-6-13/h2-11H,1H3
Definition date:	2020-11-16
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenyl-imidazole

XYF

XYF
Name:	5(R)-fluoro-beta-D-xylopyranose
Formula:	C5 H8 F O5
SMILES:	[O-]C1OC(F)C(O)C(O)C1O
InChi:	InChI=1S/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1/t1-,2-,3+,4-,5?/m0/s1
Synonyms:	5(R)-fluoro-beta-D-xylose
Definition date:	2004-10-23
Last modified:	2024-09-27
Identifier:	(2R,3R,4R,5S,6R)-6-fluoro-3,4,5-trihydroxytetrahydro-2H-pyran-2-olate (non-preferred name)

S1E

S1E
Name:	N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
Formula:	C22 H20 B N O3
SMILES:	OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)Cc4ccccc4
InChi:	InChI=1S/C22H20BNO3/c25-22(19-11-12-20-16-27-23(26)21(20)13-19)24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,26H,14-16H2
Synonyms:	1-oxidanyl-N,N-bis(phenylmethyl)-3H-2,1-benzoxaborole-6-carboxamide
Definition date:	2020-11-05
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	1-oxidanyl-~{N},~{N}-bis(phenylmethyl)-3~{H}-2,1-benzoxaborole-6-carboxamide

U2X

U2X
Name:	O-(cyclohexylmethyl)-L-tyrosine
Formula:	C16 H23 N O3
SMILES:	O=C(O)C(N)Cc2ccc(OCC1CCCCC1)cc2
InChi:	InChI=1S/C16H23NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h6-9,13,15H,1-5,10-11,17H2,(H,18,19)/t15-/m0/s1
Definition date:	2012-01-12
Last modified:	2024-09-27
Identifier:	O-(cyclohexylmethyl)-L-tyrosine

VPV

VPV
Name:	(2E,4R)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid
Formula:	C13 H22 N2 O7
SMILES:	C(=O)(O)C(N)CCCC/N=C(/C(O)=O)CC(CCC(=O)O)O
InChi:	InChI=1S/C13H22N2O7/c14-9(12(19)20)3-1-2-6-15-10(13(21)22)7-8(16)4-5-11(17)18/h8-9,16H,1-7,14H2,(H,17,18)(H,19,20)(H,21,22)/b15-10+/t8-,9+/m1/s1
Definition date:	2020-09-02
Last modified:	2024-09-27
Release date:	2021-09-22
Identifier:	(2E,4R)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid

QUI

QUI
Name:	2-CARBOXYQUINOXALINE
Formula:	C9 H6 N2 O2
SMILES:	O=C(O)c1nc2ccccc2nc1
InChi:	InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	quinoxaline-2-carboxylic acid

U2Y

U2Y
Name:	{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
Formula:	C10 H14 B N O3
SMILES:	N(C)(CC)C(=O)c1ccc(B(O)O)cc1
InChi:	InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,14-15H,3H2,1-2H3
Definition date:	2020-04-10
Last modified:	2024-09-27
Release date:	2020-04-22
Identifier:	{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid

QUJ

QUJ
Name:	8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid
Formula:	C14 H16 N2 O3
SMILES:	CC(C)COc1cc(nc2c(N)cccc12)C(O)=O
InChi:	InChI=1S/C14H16N2O3/c1-8(2)7-19-12-6-11(14(17)18)16-13-9(12)4-3-5-10(13)15/h3-6,8H,7,15H2,1-2H3,(H,17,18)
Definition date:	2016-05-24
Last modified:	2024-09-27
Release date:	2017-03-01
Identifier:	8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic 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

SGK

SGK
Name:	2-(pyridin-2-ylmethylamino)ethanoic acid
Formula:	C8 H10 N2 O2
SMILES:	OC(=O)CNCc1ccccn1
InChi:	InChI=1S/C8H10N2O2/c11-8(12)6-9-5-7-3-1-2-4-10-7/h1-4,9H,5-6H2,(H,11,12)
Definition date:	2020-11-16
Last modified:	2024-09-27
Release date:	2021-12-01
Identifier:	2-(pyridin-2-ylmethylamino)ethanoic acid

UV2

UV2
Name:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
Formula:	C22 H33 N3 O8 S2
SMILES:	CC(C)CC(NC(=O)OCCSc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C22H33N3O8S2/c1-14(2)12-17(25-22(29)33-10-11-34-16-6-4-3-5-7-16)20(27)24-18(21(28)35(30,31)32)13-15-8-9-23-19(15)26/h3-7,14-15,17-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t15-,17-,18-,21+/m0/s1
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2022-09-07
Identifier:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid

RN2

RN2
Name:	Calpeptin
Formula:	C20 H32 N2 O4
SMILES:	CCCC[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
InChi:	InChI=1S/C20H32N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,15,17-18,23H,4-5,11-14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
Definition date:	2020-10-09
Last modified:	2024-09-27
Release date:	2020-10-28
Identifier:	(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-1-oxidanylhexan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate

QUK

QUK
Name:	8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
Formula:	C13 H15 N3 O3
SMILES:	NCCCOc1cc(nc2c(N)cccc12)C(O)=O
InChi:	InChI=1S/C13H15N3O3/c14-5-2-6-19-11-7-10(13(17)18)16-12-8(11)3-1-4-9(12)15/h1,3-4,7H,2,5-6,14-15H2,(H,17,18)
Definition date:	2016-05-24
Last modified:	2024-09-27
Release date:	2017-03-01
Identifier:	8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid

UHN

UHN
Name:	4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde
Formula:	C16 H22 N2 O3 S
SMILES:	O=Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)N3CCCC3
InChi:	InChI=1S/C16H22N2O3S/c19-13-14-3-5-16(6-4-14)22(20,21)18-11-7-15(8-12-18)17-9-1-2-10-17/h3-6,13,15H,1-2,7-12H2
Definition date:	2021-02-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde

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

SV1

SV1
Name:	2-phenylethyl 2-(4-azanyl-2-methanoyl-phenyl)ethanoate
Formula:	C17 H17 N O3
SMILES:	O=C(OCCc1ccccc1)Cc2c(cc(N)cc2)C=O
InChi:	InChI=1S/C17H17NO3/c18-16-7-6-14(15(10-16)12-19)11-17(20)21-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,18H2
Definition date:	2012-12-04
Last modified:	2024-09-27
Release date:	2013-02-08
Identifier:	2-phenylethyl (4-amino-2-formylphenyl)acetate

ZHW

ZHW
Name:	(1R)-1-amino-2,3-dihydro-1H-inden-4-yl sulfurofluoridate
Formula:	C9 H10 F N O3 S
SMILES:	FS(=O)(=O)Oc1cccc2c1CCC2N
InChi:	InChI=1S/C9H10FNO3S/c10-15(12,13)14-9-3-1-2-6-7(9)4-5-8(6)11/h1-3,8H,4-5,11H2/t8-/m1/s1
Definition date:	2023-03-10
Last modified:	2024-09-27
Release date:	2023-07-05
Identifier:	(1R)-1-amino-2,3-dihydro-1H-inden-4-yl sulfurofluoridate

QUM

QUM
Name:	QUINACRINE MUSTARD
Formula:	C23 H28 Cl3 N3 O
SMILES:	ClCCN(CCCl)CCCC(/N=C2c1c(ccc(OC)c1)Nc3c2ccc(Cl)c3)C
InChi:	InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m0/s1
Synonyms:	N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6-CHLORO-2-METHOXY-9-ACRIDINYL)AMINE
Definition date:	2002-04-04
Last modified:	2024-09-27
Identifier:	(4S)-N~1~,N~1~-bis(2-chloroethyl)-N~4~-[(9Z)-6-chloro-2-methoxyacridin-9(10H)-ylidene]pentane-1,4-diamine

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