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X1L

X1L
Name:	N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
Formula:	C20 H23 F2 N3 O4 S
SMILES:	FC(C)(F)c1nc(Oc2ccccc2)c(cn1)C(=O)NC(CCS(C)(=O)=O)C1CC1
InChi:	InChI=1S/C20H23F2N3O4S/c1-20(21,22)19-23-12-15(18(25-19)29-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-30(2,27)28/h3-7,12-13,16H,8-11H2,1-2H3,(H,24,26)
Definition date:	2023-10-19
Last modified:	2024-09-27
Release date:	2024-05-01
Identifier:	N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

JW1

JW1
Name:	{3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid
Formula:	C11 H16 B N O4
SMILES:	c1ccc(B(O)O)cc1NC(=O)OC(C)(C)C
InChi:	InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
Definition date:	2016-09-28
Last modified:	2024-09-27
Release date:	2017-01-11
Identifier:	{3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid

YTF

YTF
Name:	ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate
Formula:	C9 H18 N2 O3
SMILES:	CCOC(=O)CC[CH](N)CCC(N)=O
InChi:	InChI=1S/C9H18N2O3/c1-2-14-9(13)6-4-7(10)3-5-8(11)12/h7H,2-6,10H2,1H3,(H2,11,12)/t7-/m0/s1
Definition date:	2023-02-21
Last modified:	2024-09-27
Release date:	2023-03-01
Identifier:	ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate

INA

INA
Name:	1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE
Formula:	C29 H40 N6 O7
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NNC(=O)NNC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C
InChi:	InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	benzyl [(1S,9S)-1,9-bis(2-methylpropyl)-2,5,8,11-tetraoxo-13-phenyl-12-oxa-3,4,6,7,10-pentaazatridec-1-yl]carbamate (non-preferred name)

KPF

KPF
Name:	N-(1-carboxy-2-fluoro-ethenyl) lysine
Formula:	C9 H15 F N2 O4
SMILES:	N[CH](CCCCN=C(CF)C(O)=O)C(O)=O
InChi:	InChI=1S/C9H15FN2O4/c10-5-7(9(15)16)12-4-2-1-3-6(11)8(13)14/h6H,1-5,11H2,(H,13,14)(H,15,16)/b12-7+/t6-/m0/s1
Definition date:	2015-07-15
Last modified:	2024-09-27
Release date:	2015-11-18
Identifier:	(2S)-2-azanyl-6-[(Z)-(3-fluoranyl-1-oxidanyl-1-oxidanylidene-propan-2-ylidene)amino]hexanoic acid

L4F

L4F
Name:	2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
Formula:	C41 H49 N7 O6 S
SMILES:	NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5
InChi:	InChI=1S/C41H49N7O6S/c42-40(43)45-34-20-17-33(18-21-34)39(50)54-28-27-47-23-25-48(26-24-47)41(51)46-37(30-32-12-6-2-7-13-32)38(49)44-35(19-16-31-10-4-1-5-11-31)22-29-55(52,53)36-14-8-3-9-15-36/h1-15,17-18,20-21,35,37H,16,19,22-30H2,(H,44,49)(H,46,51)(H4,42,43,45)/t35-,37-/m0/s1
Definition date:	2022-11-10
Last modified:	2024-09-27
Release date:	2023-12-13
Identifier:	2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate

JW3

JW3
Name:	(3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid
Formula:	C12 H12 B N O4
SMILES:	O=C(c1cc(B(O)O)ccc1)NCc2occc2
InChi:	InChI=1S/C12H12BNO4/c15-12(14-8-11-5-2-6-18-11)9-3-1-4-10(7-9)13(16)17/h1-7,16-17H,8H2,(H,14,15)
Definition date:	2016-09-28
Last modified:	2024-09-27
Release date:	2017-01-11
Identifier:	(3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid

ZXM

ZXM
Name:	1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid
Formula:	C11 H13 B N4 O5 S
SMILES:	O=C(NC(B(O)O)Cn1nnc(C(=O)O)c1)Cc2sccc2
InChi:	InChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/t9-/m0/s1
Definition date:	2014-07-15
Last modified:	2024-09-27
Release date:	2014-11-19
Identifier:	1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid

JH1

JH1
Name:	1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
Formula:	C13 H14 F N3 O
SMILES:	c1c(ccc(F)c1)CNC(c2cn(CC)nc2)=O
InChi:	InChI=1S/C13H14FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18)
Definition date:	2018-09-10
Last modified:	2024-09-27
Release date:	2018-10-10
Identifier:	1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide

INC

INC
Name:	2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER
Formula:	C9 H17 N O4
SMILES:	O=C(N(O)C(C(=O)OC)CC(C)C)C
InChi:	InChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	methyl N-acetyl-N-hydroxy-D-leucinate

B0S

B0S
Name:	tridecylboronic acid
Formula:	C13 H29 B O2
SMILES:	OB(O)CCCCCCCCCCCCC
InChi:	InChI=1S/C13H29BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h15-16H,2-13H2,1H3
Definition date:	2013-08-09
Last modified:	2024-09-27
Release date:	2013-08-28
Identifier:	tridecylboronic acid

KPI

KPI
Name:	(2S)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino]hexanoic acid
Formula:	C9 H16 N2 O4
SMILES:	OC(C(N)CCCCN=C(/C)C(O)=O)=O
InChi:	InChI=1S/C9H16N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h7H,2-5,10H2,1H3,(H,12,13)(H,14,15)/b11-6+/t7-/m0/s1
Definition date:	2008-07-25
Last modified:	2024-09-27
Identifier:	(E)-N~6~-(1-carboxyethylidene)-L-lysine

ZXQ

ZXQ
Name:	{(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid
Formula:	C13 H16 B N O5 S
SMILES:	O=C(NC1CC=CC(CC(=O)O)OB1O)Cc1cccs1
InChi:	InChI=1S/C13H16BNO5S/c16-12(8-10-4-2-6-21-10)15-11-5-1-3-9(7-13(17)18)20-14(11)19/h1-4,6,9,11,19H,5,7-8H2,(H,15,16)(H,17,18)/t9-,11+/m1/s1
Definition date:	2022-01-13
Last modified:	2024-09-27
Release date:	2022-05-18
Identifier:	{(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid

LI5

LI5
Name:	2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE
Formula:	C7 H13 O6 P
SMILES:	O=P(O)OCC(O)CC(=O)C(=O)CC
InChi:	InChI=1S/C7H13O6P/c1-2-6(9)7(10)3-5(8)4-13-14(11)12/h5,8,14H,2-4H2,1H3,(H,11,12)/t5-/m1/s1
Definition date:	2005-01-03
Last modified:	2024-09-27
Identifier:	(2R)-2-hydroxy-4,5-dioxoheptyl hydrogen (R)-phosphonate

YE3

YE3
Name:	(8M)-8-(2-{[2-(fluorosulfonyl)ethyl]amino}phenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Formula:	C18 H15 F N2 O5 S
SMILES:	FS(=O)(=O)CCNc1ccccc1c1cccc2c1NC=C(C2=O)C(=O)O
InChi:	InChI=1S/C18H15FN2O5S/c19-27(25,26)9-8-20-15-7-2-1-4-11(15)12-5-3-6-13-16(12)21-10-14(17(13)22)18(23)24/h1-7,10,20H,8-9H2,(H,21,22)(H,23,24)
Definition date:	2023-12-01
Last modified:	2024-09-27
Release date:	2024-09-25
Identifier:	(8M)-8-(2-{[2-(fluorosulfonyl)ethyl]amino}phenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ING

ING
Name:	D-[(AMINO)CARBONYL]PHENYLALANINE
Formula:	C10 H12 N2 O3
SMILES:	O=C(O)C(NC(=O)N)Cc1ccccc1
InChi:	InChI=1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1
Definition date:	2000-11-21
Last modified:	2024-09-27
Identifier:	N-carbamoyl-L-phenylalanine

ZGV

ZGV
Name:	4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid
Formula:	C18 H22 N2 O5
SMILES:	OC(=O)N1CC=C1/C=C/C(=O)NC(=O)/C=CC(C)=CC=CC(O)CC
InChi:	InChI=1S/C18H22N2O5/c1-3-15(21)6-4-5-13(2)7-9-16(22)19-17(23)10-8-14-11-12-20(14)18(24)25/h4-11,15,21H,3,12H2,1-2H3,(H,24,25)(H,19,22,23)/b6-4+,9-7+,10-8+,13-5+/t15-/m0/s1
Definition date:	2021-04-22
Last modified:	2024-09-27
Release date:	2022-02-02
Identifier:	4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid

JW8

JW8
Name:	{4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid
Formula:	C9 H12 B N O4 S
SMILES:	c1(ccc(B(O)O)cc1)S(=O)(N2CCC2)=O
InChi:	InChI=1S/C9H12BNO4S/c12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h2-5,12-13H,1,6-7H2
Definition date:	2016-09-28
Last modified:	2024-09-27
Release date:	2017-01-11
Identifier:	{4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid

ZXW

ZXW
Name:	5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
Formula:	C15 H24 N7 O15 P3 S
SMILES:	NC(CNC(CSP(OP(OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(=O)O)(O)=O)=O)C=O
InChi:	InChI=1S/C15H24N7O15P3S/c16-6(15(26)27)1-18-8(23)3-41-40(32,33)37-39(30,31)36-38(28,29)34-2-7-10(24)11(25)14(35-7)22-5-21-9-12(17)19-4-20-13(9)22/h4-7,10-11,14,24-25H,1-3,16H2,(H,18,23)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,17,19,20)/t6-,7+,10+,11+,14+/m0/s1
Definition date:	2018-01-18
Last modified:	2024-09-27
Release date:	2018-08-22
Identifier:	5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine

I8H

I8H
Name:	(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C28 H48 N6 O6
SMILES:	CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C
InChi:	InChI=1S/C28H48N6O6/c1-26(2,3)20(32-25(40)33-27(4,5)6)24(39)34-13-15-17(28(15,7)8)18(34)22(37)31-16(19(35)23(38)29-9)12-14-10-11-30-21(14)36/h14-20,35H,10-13H2,1-9H3,(H,29,38)(H,30,36)(H,31,37)(H2,32,33,40)/t14-,15-,16-,17-,18-,19+,20+/m0/s1
Definition date:	2022-02-23
Last modified:	2024-09-27
Release date:	2022-04-27
Identifier:	(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

QFS

QFS
Name:	2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate
Formula:	C9 H13 B O4
SMILES:	c1ccc(cc1B(OCCO)O)OC
InChi:	InChI=1S/C9H13BO4/c1-13-9-4-2-3-8(7-9)10(12)14-6-5-11/h2-4,7,11-12H,5-6H2,1H3
Definition date:	2019-10-23
Last modified:	2024-09-27
Release date:	2019-10-30
Identifier:	2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate

KPN

KPN
Name:	N-(2-aminoethyl)-N-(2,2'-bipyridin-5-ylacetyl)glycine
Formula:	C16 H18 N4 O3
SMILES:	O=C(O)CN(C(=O)Cc2cnc(c1ncccc1)cc2)CCN
InChi:	InChI=1S/C16H18N4O3/c17-6-8-20(11-16(22)23)15(21)9-12-4-5-14(19-10-12)13-3-1-2-7-18-13/h1-5,7,10H,6,8-9,11,17H2,(H,22,23)
Definition date:	2010-04-20
Last modified:	2024-09-27
Identifier:	N-(2-aminoethyl)-N-(2,2'-bipyridin-5-ylacetyl)glycine

INK

INK
Name:	(RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE
Formula:	C11 H16 Cl O3 P
SMILES:	ClP(=O)(OC(COc1ccccc1)CC)C
InChi:	InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16-/m1/s1
Definition date:	2001-01-03
Last modified:	2024-09-27
Identifier:	(1R)-1-(phenoxymethyl)propyl (R)-methylphosphonochloridoate

I8K

I8K
Name:	[4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane
Formula:	C35 H55 B N O6
SMILES:	C[CH](CCC(=O)N1CCC(CC1)Oc2ccc(cc2)[BH](O)O)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]34C
InChi:	InChI=1S/C35H55BNO6/c1-22(4-11-32(40)37-18-14-27(15-19-37)43-26-7-5-24(6-8-26)36(41)42)28-9-10-29-33-30(13-17-35(28,29)3)34(2)16-12-25(38)20-23(34)21-31(33)39/h5-8,22-23,25,27-31,33,36,38-39,41-42H,4,9-21H2,1-3H3/t22-,23+,25-,28-,29+,30+,31+,33+,34+,35-/m1/s1
Definition date:	2022-02-24
Last modified:	2024-09-27
Release date:	2022-05-04
Identifier:	[4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane

KAQ

KAQ
Name:	(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide
Formula:	C22 H26 N4 O S
SMILES:	CS[CH]1CN[CH](C1)C(=O)N[CH](CN)Cc2ccc(cc2)c3ccc(cc3)C#N
InChi:	InChI=1S/C22H26N4OS/c1-28-20-11-21(25-14-20)22(27)26-19(13-24)10-15-2-6-17(7-3-15)18-8-4-16(12-23)5-9-18/h2-9,19-21,25H,10-11,13-14,24H2,1H3,(H,26,27)/t19-,20-,21-/m0/s1
Definition date:	2019-05-08
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide

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