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K8P

K8P
Name:	[(2~{R},3~{R})-2,3-bis(oxidanyl)-3-[[(2~{S})-3-oxidanylidenepent-4-en-2-yl]amino]propyl] dihydrogen phosphate
Formula:	C8 H16 N O7 P
SMILES:	C[CH](N[CH](O)[CH](O)CO[P](O)(O)=O)C(=O)C=C
InChi:	InChI=1S/C8H16NO7P/c1-3-6(10)5(2)9-8(12)7(11)4-16-17(13,14)15/h3,5,7-9,11-12H,1,4H2,2H3,(H2,13,14,15)/t5-,7+,8+/m0/s1
Definition date:	2016-08-11
Last modified:	2024-09-27
Release date:	2017-01-18
Identifier:	[(2~{R},3~{R})-2,3-bis(oxidanyl)-3-[[(2~{S})-3-oxidanylidenepent-4-en-2-yl]amino]propyl] dihydrogen phosphate

3WS

3WS
Name:	N,2-dimethyl-L-alanine
Formula:	C5 H11 N O2
SMILES:	O=C(O)C(NC)(C)C
InChi:	InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)
Definition date:	2014-12-01
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	N,2-dimethyl-L-alanine

3WT

3WT
Name:	(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid
Formula:	C10 H21 N O3
SMILES:	O=C(O)CC(OC)C(NC)C(C)CC
InChi:	InChI=1S/C10H21NO3/c1-5-7(2)10(11-3)8(14-4)6-9(12)13/h7-8,10-11H,5-6H2,1-4H3,(H,12,13)/t7-,8+,10-/m0/s1
Definition date:	2014-12-01
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid

3WX

3WX
Name:	2-methyl-L-proline
Formula:	C6 H11 N O2
SMILES:	O=C(O)C1(NCCC1)C
InChi:	InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1
Definition date:	2014-12-01
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	2-methyl-L-proline

K9J

K9J
Name:	1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
Formula:	C29 H38 N6 O3
SMILES:	c5c(N3Cc1c(c(nc(OC(CN(C)C)C)n1)N2CCN(CC2)C(=O)CC)CC3)c4ccccc4cc5O
InChi:	InChI=1S/C29H38N6O3/c1-5-27(37)33-12-14-34(15-13-33)28-24-10-11-35(26-17-22(36)16-21-8-6-7-9-23(21)26)19-25(24)30-29(31-28)38-20(2)18-32(3)4/h6-9,16-17,20,36H,5,10-15,18-19H2,1-4H3/t20-/m1/s1
Definition date:	2018-11-14
Last modified:	2024-09-27
Release date:	2018-12-12
Identifier:	1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one

3X9

3X9
Name:	3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine
Formula:	C12 H22 N2 O3 S2
SMILES:	O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C
InChi:	InChI=1S/C12H22N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9,17H,6-7,13H2,1-4H3,(H,15,16)/t9-/m0/s1
Synonyms:	CYS with MTSL
Definition date:	2014-12-04
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine

K9M

K9M
Name:	1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
Formula:	C24 H27 N5 O
SMILES:	c5c(N2Cc3ncnc(N1CCN(CC1)C(=O)CC)c3CC2)c4ccccc4cc5
InChi:	InChI=1S/C24H27N5O/c1-2-23(30)27-12-14-28(15-13-27)24-20-10-11-29(16-21(20)25-17-26-24)22-9-5-7-18-6-3-4-8-19(18)22/h3-9,17H,2,10-16H2,1H3
Definition date:	2018-11-14
Last modified:	2024-09-27
Release date:	2018-12-12
Identifier:	1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one

K9P

K9P
Name:	1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one
Formula:	C19 H23 N O2
SMILES:	CCCCCC(=O)N1C[CH](C)c2c1cc(O)c3ccccc23
InChi:	InChI=1S/C19H23NO2/c1-3-4-5-10-18(22)20-12-13(2)19-15-9-7-6-8-14(15)17(21)11-16(19)20/h6-9,11,13,21H,3-5,10,12H2,1-2H3/t13-/m1/s1
Definition date:	2015-08-11
Last modified:	2024-09-27
Release date:	2015-08-26
Identifier:	1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one

K9Q

K9Q
Name:	(2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C20 H25 N3 O2
SMILES:	NC[CH](Cc1ccc(cc1)c2ccccc2)NC(=O)[CH]3C[CH](O)CN3
InChi:	InChI=1S/C20H25N3O2/c21-12-17(23-20(25)19-11-18(24)13-22-19)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-19,22,24H,10-13,21H2,(H,23,25)/t17-,18+,19-/m0/s1
Definition date:	2019-05-08
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	(2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide

3XI

3XI
Name:	N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide
Formula:	C26 H44 N4 O5
SMILES:	CC(C)C[CH](NC(=O)[CH](NC(=O)C1CCCCC1)C(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
InChi:	InChI=1S/C26H44N4O5/c1-16(2)13-21(25(34)28-20(15-31)14-19-11-8-12-27-23(19)32)29-26(35)22(17(3)4)30-24(33)18-9-6-5-7-10-18/h15-22H,5-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/t19-,20-,21-,22-/m0/s1
Definition date:	2022-02-01
Last modified:	2024-09-27
Release date:	2022-04-13
Identifier:	~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide

K9W

K9W
Name:	(2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
Formula:	C21 H24 N4 O
SMILES:	NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCN3
InChi:	InChI=1S/C21H24N4O/c22-13-16-5-9-18(10-6-16)17-7-3-15(4-8-17)12-19(14-23)25-21(26)20-2-1-11-24-20/h3-10,19-20,24H,1-2,11-12,14,23H2,(H,25,26)/t19-,20-/m0/s1
Definition date:	2019-05-08
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	(2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide

K9Z

K9Z
Name:	(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C21 H24 N4 O2
SMILES:	NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](O)CN3
InChi:	InChI=1S/C21H24N4O2/c22-11-15-3-7-17(8-4-15)16-5-1-14(2-6-16)9-18(12-23)25-21(27)20-10-19(26)13-24-20/h1-8,18-20,24,26H,9-10,12-13,23H2,(H,25,27)/t18-,19-,20-/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-oxidanyl-pyrrolidine-2-carboxamide

KA8

KA8
Name:	(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
Formula:	C21 H23 F N4 O
SMILES:	NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](F)CN3
InChi:	InChI=1S/C21H23FN4O/c22-18-10-20(25-13-18)21(27)26-19(12-24)9-14-1-5-16(6-2-14)17-7-3-15(11-23)4-8-17/h1-8,18-20,25H,9-10,12-13,24H2,(H,26,27)/t18-,19-,20-/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-fluoranyl-pyrrolidine-2-carboxamide

3Y0

3Y0
Name:	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-3-oxidanyl-5-sulfanyl-4-tridecoxy-oxolan-2-yl]methyl hydrogen phosphate
Formula:	C28 H49 N5 O13 P2 S
SMILES:	O=P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OP(=O)(O)OCC4OC(S)C(OCCCCCCCCCCCCC)C4O
InChi:	InChI=1S/C28H49N5O13P2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-41-24-22(35)19(45-28(24)49)15-43-48(39,40)46-47(37,38)42-14-18-21(34)23(36)27(44-18)33-17-32-20-25(29)30-16-31-26(20)33/h16-19,21-24,27-28,34-36,49H,2-15H2,1H3,(H,37,38)(H,39,40)(H2,29,30,31)/t18-,19-,21-,22-,23-,24-,27-,28-/m1/s1
Definition date:	2014-12-09
Last modified:	2024-09-27
Release date:	2016-01-13
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R,5R)-3-hydroxy-5-sulfanyl-4-(tridecyloxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

KAC

KAC
Name:	4-(benzoylamino)butanoic acid
Formula:	C11 H13 N O3
SMILES:	O=C(NCCCC(=O)O)c1ccccc1
InChi:	InChI=1S/C11H13NO3/c13-10(14)7-4-8-12-11(15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,15)(H,13,14)
Definition date:	2014-10-07
Last modified:	2024-09-27
Release date:	2014-12-03
Identifier:	4-(benzoylamino)butanoic acid

3Y2

3Y2
Name:	2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
Formula:	C16 H21 Cl N4 O2
SMILES:	O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(Cl)cc2N
InChi:	InChI=1S/C16H21ClN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,8,10,18H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)/b18-8+
Definition date:	2014-12-09
Last modified:	2024-09-27
Release date:	2015-09-09
Identifier:	2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide

KAH

KAH
Name:	5-AMINO-4-HYDROXYHEXANOIC ACID
Formula:	C6 H13 N O3
SMILES:	O=C(O)CCC(O)C(N)C
InChi:	InChI=1S/C6H13NO3/c1-4(7)5(8)2-3-6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5-/m1/s1
Synonyms:	4-KETO-5-AMINO-HEXANOIC ACID
Definition date:	2001-07-09
Last modified:	2024-09-27
Identifier:	(4R,5R)-5-amino-4-hydroxyhexanoic acid

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

KAS

KAS
Name:	3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid
Formula:	C10 H11 B N3 O7 P
SMILES:	OC(c1cccc(c1)c2cn(CB(OP(=O)(O)O)O)nn2)=O
InChi:	InChI=1S/C10H11BN3O7P/c15-10(16)8-3-1-2-7(4-8)9-5-14(13-12-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H,15,16)(H2,18,19,20)
Definition date:	2019-08-16
Last modified:	2024-09-27
Release date:	2020-06-24
Identifier:	3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid

KAT

KAT
Name:	(4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone
Formula:	C13 H15 N5 O
SMILES:	C1N(CCN(C1)C(n2ccnn2)=O)c3ccccc3
InChi:	InChI=1S/C13H15N5O/c19-13(18-7-6-14-15-18)17-10-8-16(9-11-17)12-4-2-1-3-5-12/h1-7H,8-11H2
Definition date:	2018-04-20
Last modified:	2024-09-27
Release date:	2018-11-21
Identifier:	(4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone

3YM

3YM
Name:	3-methoxy-L-tyrosine
Formula:	C10 H13 N O4
SMILES:	O=C(O)C(N)Cc1cc(OC)c(O)cc1
InChi:	InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
Definition date:	2012-10-29
Last modified:	2024-09-27
Release date:	2013-10-30
Identifier:	3-methoxy-L-tyrosine

KB2

KB2
Name:	(3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one
Formula:	C24 H33 N5 O
SMILES:	O=C(C(n1nnc(c1)C(NCc3cc2cccnc2cc3)(C)C(C)C)CCCC)C
InChi:	InChI=1S/C24H33N5O/c1-6-7-10-22(18(4)30)29-16-23(27-28-29)24(5,17(2)3)26-15-19-11-12-21-20(14-19)9-8-13-25-21/h8-9,11-14,16-17,22,26H,6-7,10,15H2,1-5H3/t22-,24-/m0/s1
Definition date:	2009-09-09
Last modified:	2024-09-27
Identifier:	(3S)-3-(4-{(2S)-3-methyl-2-[(quinolin-6-ylmethyl)amino]butan-2-yl}-1H-1,2,3-triazol-1-yl)heptan-2-one

KBH

KBH
Name:	4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid
Formula:	C13 H8 F2 O4 S
SMILES:	OC(=O)c1ccc(c2ccc(F)cc2)c(c1)[S](F)(=O)=O
InChi:	InChI=1S/C13H8F2O4S/c14-10-4-1-8(2-5-10)11-6-3-9(13(16)17)7-12(11)20(15,18)19/h1-7H,(H,16,17)
Definition date:	2019-05-09
Last modified:	2024-09-27
Release date:	2019-10-02
Identifier:	4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid

KBO

KBO
Name:	2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
Formula:	C28 H34 N4 O2
SMILES:	CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4cccnc34)c1
InChi:	InChI=1S/C28H34N4O2/c1-3-28(4-2,21-33)27(34)30-25-12-5-8-22(18-25)19-31-14-16-32(17-15-31)20-24-10-6-9-23-11-7-13-29-26(23)24/h5-13,18,21H,3-4,14-17,19-20H2,1-2H3,(H,30,34)
Definition date:	2022-05-23
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide

3ZH

3ZH
Name:	11-{4-[(2S)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2,3-dihydro-1H-imidazol-1-yl}undecanoic acid
Formula:	C31 H51 N3 O4
SMILES:	O=C(O)C(N)CC1=CN(CCCCCCCCCCC(=O)O)CN1CCCCCCCCc2ccccc2
InChi:	InChI=1S/C31H51N3O4/c32-29(31(37)38)24-28-25-33(22-16-9-5-2-1-3-8-15-21-30(35)36)26-34(28)23-17-10-6-4-7-12-18-27-19-13-11-14-20-27/h11,13-14,19-20,25,29H,1-10,12,15-18,21-24,26,32H2,(H,35,36)(H,37,38)/t29-/m0/s1
Definition date:	2014-12-12
Last modified:	2024-09-27
Release date:	2015-07-29
Identifier:	11-{4-[(2S)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2,3-dihydro-1H-imidazol-1-yl}undecanoic acid

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