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UVH

UVH
Name:	4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde
Formula:	C14 H20 N2 O3 S
SMILES:	CC(C)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C14H20N2O3S/c1-12(2)15-7-9-16(10-8-15)20(18,19)14-5-3-13(11-17)4-6-14/h3-6,11-12H,7-10H2,1-2H3
Definition date:	2021-03-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde

YHJ

YHJ
Name:	benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
Formula:	C23 H31 N3 O5
SMILES:	O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)OCc1ccccc1
InChi:	InChI=1S/C23H31N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,16-20,27H,4,7-14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
Definition date:	2021-03-08
Last modified:	2024-09-27
Release date:	2021-03-17
Identifier:	benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate

SVL

SVL
Name:	1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
Formula:	C17 H25 Cl N2 O
SMILES:	CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O
InChi:	InChI=1S/C17H25ClN2O/c1-13(2)9-17-12-19(14(3)21)7-8-20(17)11-15-5-4-6-16(18)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m1/s1
Definition date:	2022-07-11
Last modified:	2024-09-27
Release date:	2023-05-17
Identifier:	1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one

J3H

J3H
Name:	1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
Formula:	C13 H18 N6 O
SMILES:	CCC(=O)N1CCC[CH](C1)n2ncc3c(N)ncnc23
InChi:	InChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1
Definition date:	2019-01-17
Last modified:	2024-09-27
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

UVK

UVK
Name:	4-[(6-fluoranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
Formula:	C15 H12 F N O4 S
SMILES:	Fc1ccc2OCCN(c2c1)[S](=O)(=O)c3ccc(C=O)cc3
InChi:	InChI=1S/C15H12FNO4S/c16-12-3-6-15-14(9-12)17(7-8-21-15)22(19,20)13-4-1-11(10-18)2-5-13/h1-6,9-10H,7-8H2
Definition date:	2021-03-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[(6-fluoranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde

OEH

OEH
Name:	[9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
Formula:	C35 H43 Cl N3 O6
SMILES:	CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C)c1
InChi:	InChI=1S/C35H42ClN3O6/c1-38(2)25-10-13-28-31(22-25)45-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)37-16-18-44-20-19-43-17-8-6-5-7-15-36/h9-14,21-23H,5-8,15-20H2,1-4H3,(H-,37,40,41,42)/p+1
Definition date:	2020-02-28
Last modified:	2024-09-27
Release date:	2021-03-31
Identifier:	[9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

N6K

N6K
Name:	~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide
Formula:	C10 H13 N3 O2 S
SMILES:	CC[S](=O)(=O)NCc1ccc2[nH]ncc2c1
InChi:	InChI=1S/C10H13N3O2S/c1-2-16(14,15)12-6-8-3-4-10-9(5-8)7-11-13-10/h3-5,7,12H,2,6H2,1H3,(H,11,13)
Synonyms:	N-(1H-indazol-5-ylmethyl)ethenesulfonamide (precursor)
Definition date:	2022-08-12
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide

W6Q

W6Q
Name:	(2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide
Formula:	C13 H20 N2 O2
SMILES:	C[CH](N)[CH](O)C(=O)NCc1cc(C)ccc1C
InChi:	InChI=1S/C13H20N2O2/c1-8-4-5-9(2)11(6-8)7-15-13(17)12(16)10(3)14/h4-6,10,12,16H,7,14H2,1-3H3,(H,15,17)/t10-,12+/m0/s1
Definition date:	2017-01-09
Last modified:	2024-09-27
Release date:	2017-11-15
Identifier:	(2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide

OEK

OEK
Name:	4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid
Formula:	C38 H49 Cl N3 O5
SMILES:	CN(C)c1ccc2c(c1)C(C)(C)C3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C
InChi:	InChI=1S/C38H48ClN3O5/c1-38(2)33-24-27(41(3)4)12-15-30(33)35(31-16-13-28(42(5)6)25-34(31)38)32-23-26(11-14-29(32)37(44)45)36(43)40-18-20-47-22-21-46-19-10-8-7-9-17-39/h11-16,23-25H,7-10,17-22H2,1-6H3,(H-,40,43,44,45)/p+1
Definition date:	2020-02-28
Last modified:	2024-09-27
Release date:	2021-03-31
Identifier:	[10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-9,9-dimethyl-anthracen-2-ylidene]-dimethyl-azanium

OTY

OTY
Name:	2-hydroxy-L-tyrosine
Formula:	C9 H11 N O4
SMILES:	O=C(O)C(N)Cc1ccc(O)cc1O
InChi:	InChI=1S/C9H11NO4/c10-7(9(13)14)3-5-1-2-6(11)4-8(5)12/h1-2,4,7,11-12H,3,10H2,(H,13,14)/t7-/m0/s1
Definition date:	2006-11-21
Last modified:	2024-09-27
Identifier:	2-hydroxy-L-tyrosine

OEL

OEL
Name:	(6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid
Formula:	C13 H20 F N4 O7
SMILES:	FC1C(N=[N+]=[N@H])C(NC(=O)C(C)C)C(OC1C(=O)O)C(=O)C(O)CO
InChi:	InChI=1S/C13H19FN4O7/c1-4(2)12(22)16-8-7(17-18-15)6(14)10(13(23)24)25-11(8)9(21)5(20)3-19/h4-8,10-11,15,19-20H,3H2,1-2H3,(H-,16,22,23,24)/p+1/t5-,6-,7-,8+,10-,11+/m0/s1
Definition date:	2015-01-12
Last modified:	2024-09-27
Release date:	2015-02-11
Identifier:	(6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid

OTZ

OTZ
Name:	2-[2-(aminomethyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylic acid
Formula:	C8 H7 N3 O3 S
SMILES:	NCc1occ(n1)c2scc(n2)C(O)=O
InChi:	InChI=1S/C8H7N3O3S/c9-1-6-10-4(2-14-6)7-11-5(3-15-7)8(12)13/h2-3H,1,9H2,(H,12,13)
Definition date:	2018-06-04
Last modified:	2024-09-27
Release date:	2019-01-30
Identifier:	2-[2-(aminomethyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylic acid

SVS

SVS
Name:	5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
Formula:	C18 H22 N6 O6 S
SMILES:	O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4ccccc4O
InChi:	InChI=1S/C18H22N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-4,8-9,12,14-15,18,23,25-27H,5-7H2,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
Definition date:	2011-04-12
Last modified:	2024-09-27
Identifier:	5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine

U3X

U3X
Name:	4-[(cyclohexylmethyl)amino]-L-phenylalanine
Formula:	C16 H24 N2 O2
SMILES:	O=C(O)C(N)Cc2ccc(NCC1CCCCC1)cc2
InChi:	InChI=1S/C16H24N2O2/c17-15(16(19)20)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h6-9,13,15,18H,1-5,10-11,17H2,(H,19,20)/t15-/m0/s1
Definition date:	2013-05-06
Last modified:	2024-09-27
Release date:	2013-06-19
Identifier:	4-[(cyclohexylmethyl)amino]-L-phenylalanine

UVQ

UVQ
Name:	4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
Formula:	C16 H14 F N O3 S
SMILES:	Fc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)cc3
InChi:	InChI=1S/C16H14FNO3S/c17-14-5-8-16-13(10-14)2-1-9-18(16)22(20,21)15-6-3-12(11-19)4-7-15/h3-8,10-11H,1-2,9H2
Definition date:	2021-03-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde

OU0

OU0
Name:	2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one
Formula:	C10 H13 N O3
SMILES:	CC(C)C1=CC(=O)ON1C(=O)C2CC2
InChi:	InChI=1S/C10H13NO3/c1-6(2)8-5-9(12)14-11(8)10(13)7-3-4-7/h5-7H,3-4H2,1-2H3
Definition date:	2022-09-20
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one

YWX

YWX
Name:	2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one
Formula:	C19 H13 F3 N6 O
SMILES:	O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccccc1C(F)(F)F
InChi:	InChI=1S/C19H13F3N6O/c20-19(21,22)15-4-2-1-3-14(15)12-5-13-8-27(9-16(13)24-7-12)18(29)10-28-11-25-17(6-23)26-28/h1-9,11,23H,10H2/b23-6-
Synonyms:	inhibitor CT1, bound form
Definition date:	2023-03-02
Last modified:	2024-09-27
Release date:	2023-07-12
Identifier:	2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one

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

J3N

J3N
Name:	1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:	C20 H22 N8 O
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
InChi:	InChI=1S/C20H22N8O/c1-2-15(29)27-7-3-4-14(10-27)28-20-16(18(21)24-11-25-20)17(26-28)13-8-12-5-6-22-19(12)23-9-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,22,23)(H2,21,24,25)/t14-/m1/s1
Definition date:	2019-01-18
Last modified:	2024-09-27
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

LK5

LK5
Name:	(1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID
Formula:	C17 H27 N O4
SMILES:	O=CC(C2NC(=C1C(OCCCC)CCCC12)C(=O)O)CC
InChi:	InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1
Definition date:	2007-06-15
Last modified:	2024-09-27
Identifier:	(1S,4R,7aR)-4-butoxy-1-[(1R)-1-formylpropyl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid

QVA

QVA
Name:	(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
Formula:	C7 H11 N O7 S
SMILES:	NC(CSC(C(O)=O)C(O)C(O)=O)C(O)=O
InChi:	InChI=1S/C7H11NO7S/c8-2(5(10)11)1-16-4(7(14)15)3(9)6(12)13/h2-4,9H,1,8H2,(H,10,11)(H,12,13)(H,14,15)/t2-,3-,4-/m0/s1
Definition date:	2019-12-20
Last modified:	2024-09-27
Release date:	2020-12-30
Identifier:	(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid

ZL7

ZL7
Name:	(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)
Formula:	C23 H31 F4 N3 O5 S
SMILES:	OC(C(CC)NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1CC1
InChi:	InChI=1S/C23H31F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-20,29,31H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,19+,20-/m0/s1
Definition date:	2021-05-04
Last modified:	2024-09-27
Release date:	2021-05-12
Identifier:	(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)

UVT

UVT
Name:	4-[(2~{S})-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
Formula:	C12 H15 N O3 S
SMILES:	C[CH]1CCCN1[S](=O)(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C12H15NO3S/c1-10-3-2-8-13(10)17(15,16)12-6-4-11(9-14)5-7-12/h4-7,9-10H,2-3,8H2,1H3/t10-/m0/s1
Definition date:	2021-03-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[(2~{S})-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde

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

YWZ

YWZ
Name:	4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate
Formula:	C23 H27 F O8 S
SMILES:	O=S(=O)(Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2)F
InChi:	InChI=1S/C23H27FO8S/c1-2-11-27-12-13-28-14-15-29-16-17-30-18-19-31-22-7-3-20(4-8-22)21-5-9-23(10-6-21)32-33(24,25)26/h1,3-10H,11-19H2
Definition date:	2016-02-11
Last modified:	2024-09-27
Release date:	2016-06-01
Identifier:	4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate

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