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KH0

KH0
Name:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Formula:	C31 H41 N5 O7
SMILES:	CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O
InChi:	InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-,25-/m0/s1
Synonyms:	(S,S,S)-13b
Definition date:	2023-08-14
Last modified:	2024-09-27
Release date:	2023-08-23
Identifier:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate

KH4

KH4
Name:	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate
Formula:	C15 H25 N4 O8 P S
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ncnc1
InChi:	InChI=1S/C15H25N4O8PS/c1-15(2,8-27-28(24,25)26)12(21)13(22)18-4-3-11(20)17-5-6-29-14(23)10-7-16-9-19-10/h7,9,12,21H,3-6,8H2,1-2H3,(H,16,19)(H,17,20)(H,18,22)(H2,24,25,26)/t12-/m0/s1
Definition date:	2014-04-03
Last modified:	2024-09-27
Release date:	2014-07-23
Identifier:	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate

KHD

KHD
Name:	N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide
Formula:	C26 H23 N3 O3
SMILES:	n4c(N)c(c1ccc(cc1)Oc2ccccc2)c(Oc3cc(NC(=O)CC)ccc3)cc4
InChi:	InChI=1S/C26H23N3O3/c1-2-24(30)29-19-7-6-10-22(17-19)32-23-15-16-28-26(27)25(23)18-11-13-21(14-12-18)31-20-8-4-3-5-9-20/h3-17H,2H2,1H3,(H2,27,28)(H,29,30)
Definition date:	2018-12-05
Last modified:	2024-09-27
Release date:	2019-02-06
Identifier:	N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide

7QK

7QK
Name:	N~6~-acetyl-N~6~-methyl-L-lysine
Formula:	C9 H18 N2 O3
SMILES:	NC(CCCCN(C)C(C)=O)C(=O)O
InChi:	InChI=1S/C9H18N2O3/c1-7(12)11(2)6-4-3-5-8(10)9(13)14/h8H,3-6,10H2,1-2H3,(H,13,14)/t8-/m0/s1
Definition date:	2021-08-17
Last modified:	2024-09-27
Release date:	2023-07-26
Identifier:	N~6~-acetyl-N~6~-methyl-L-lysine

7QP

7QP
Name:	(1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid
Formula:	C16 H25 N2 O7 P
SMILES:	Oc1c(CNC2CC(CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:	InChI=1S/C16H25N2O7P/c1-9-3-4-11(16(20)21)5-14(9)18-7-13-12(8-25-26(22,23)24)6-17-10(2)15(13)19/h6,9,11,14,18-19H,3-5,7-8H2,1-2H3,(H,20,21)(H2,22,23,24)/t9-,11-,14+/m1/s1
Definition date:	2021-08-17
Last modified:	2024-09-27
Release date:	2021-08-25
Identifier:	(1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid

KHR

KHR
Name:	3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
Formula:	C21 H20 F N5 O4 S
SMILES:	COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23
InChi:	InChI=1S/C21H20FN5O4S/c1-13-10-19(24-12-15-6-8-23-9-7-15)27-21(25-13)20(14(2)26-27)16-4-5-17(30-3)18(11-16)31-32(22,28)29/h4-11,24H,12H2,1-3H3
Definition date:	2023-08-14
Last modified:	2024-09-27
Release date:	2023-12-13
Identifier:	3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine

7R0

7R0
Name:	2-[(4E)-2-[(1S)-1-azanyl-2-(1H-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:	C17 H17 N5 O4
SMILES:	N[CH](Cc1c[nH]cn1)C2=NC(=Cc3ccc(O)cc3)C(=O)N2CC(O)=O
InChi:	InChI=1S/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,23H,6,8,18H2,(H,19,20)(H,24,25)/b14-5+/t13-/m0/s1
Synonyms:	CHROMOPHORE (HIS-TYR-GLY)
Definition date:	2021-08-21
Last modified:	2024-09-27
Release date:	2021-09-01
Identifier:	2-[(4~{E})-2-[(1~{S})-1-azanyl-2-(1~{H}-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

KI1

KI1
Name:	1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one
Formula:	C15 H17 Cl F3 N O2 S
SMILES:	O=C(N2CCC(O)(c1ccc(Cl)c(c1)C(F)(F)F)CC2)CCS
InChi:	InChI=1S/C15H17ClF3NO2S/c16-12-2-1-10(9-11(12)15(17,18)19)14(22)4-6-20(7-5-14)13(21)3-8-23/h1-2,9,22-23H,3-8H2
Definition date:	2013-01-08
Last modified:	2024-09-27
Release date:	2013-03-06
Identifier:	1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one

KI2

KI2
Name:	3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID
Formula:	C18 H19 N O5
SMILES:	O=C(O)C(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
InChi:	InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1
Definition date:	2002-12-23
Last modified:	2024-09-27
Identifier:	(2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid

7R6

7R6
Name:	2-[(4E)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:	C17 H14 N4 O4
SMILES:	OC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)N=C1C=Cc3c[nH]cn3
InChi:	InChI=1S/C17H14N4O4/c22-13-4-1-11(2-5-13)7-14-17(25)21(9-16(23)24)15(20-14)6-3-12-8-18-10-19-12/h1-8,10,22H,9H2,(H,18,19)(H,23,24)/b6-3+,14-7+
Synonyms:	RED CHROMOPHORE (HIS, TYR, GLY)
Definition date:	2021-08-21
Last modified:	2024-09-27
Release date:	2021-09-01
Identifier:	2-[(4~{E})-4-[(4-hydroxyphenyl)methylidene]-2-[(~{E})-2-(1~{H}-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

KI7

KI7
Name:	3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
Formula:	C22 H20 F2 N4 O7 S2
SMILES:	COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:	InChI=1S/C22H20F2N4O7S2/c1-13-10-20(25-12-15-4-7-17(8-5-15)34-36(23,29)30)28-22(26-13)21(14(2)27-28)16-6-9-18(33-3)19(11-16)35-37(24,31)32/h4-11,25H,12H2,1-3H3
Definition date:	2023-08-14
Last modified:	2024-09-27
Release date:	2023-12-13
Identifier:	3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine

KIH

KIH
Name:	3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
Formula:	C23 H23 F N4 O5 S
SMILES:	COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:	InChI=1S/C23H23FN4O5S/c1-14-11-21(25-13-16-5-8-18(9-6-16)33-34(24,29)30)28-23(26-14)22(15(2)27-28)17-7-10-19(31-3)20(12-17)32-4/h5-12,25H,13H2,1-4H3
Definition date:	2023-08-14
Last modified:	2024-09-27
Release date:	2023-12-13
Identifier:	3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine

KIK

KIK
Name:	(4~{S})-4-azanyl-5-oxidanyl-pent-1-en-3-one
Formula:	C5 H9 N O2
SMILES:	N[CH](CO)C(=O)C=C
InChi:	InChI=1S/C5H9NO2/c1-2-5(8)4(6)3-7/h2,4,7H,1,3,6H2/t4-/m0/s1
Definition date:	2016-08-23
Last modified:	2024-09-27
Release date:	2017-01-18
Identifier:	(4~{S})-4-azanyl-5-oxidanyl-pent-1-en-3-one

KJ0

KJ0
Name:	N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
Formula:	C30 H40 N4 O6
SMILES:	O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC5
InChi:	InChI=1S/C30H40N4O6/c35-26(30(39)32-21-12-13-21)22(16-20-10-6-14-31-27(20)36)33-28(37)23(15-18-7-2-1-3-8-18)34-29(38)25-17-19-9-4-5-11-24(19)40-25/h4-5,9,11,17-18,20-23,26,35H,1-3,6-8,10,12-16H2,(H,31,36)(H,32,39)(H,33,37)(H,34,38)/t20-,22-,23-,26-/m0/s1
Definition date:	2022-09-22
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	~{N}-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{S})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide

7SF

7SF
Name:	4-chloranyl-3-(trifluoromethyl)benzenesulfonic acid
Formula:	C7 H4 Cl F3 O3 S
SMILES:	O[S](=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F
InChi:	InChI=1S/C7H4ClF3O3S/c8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11/h1-3H,(H,12,13,14)
Definition date:	2022-02-28
Last modified:	2024-09-27
Release date:	2022-10-05
Identifier:	4-chloranyl-3-(trifluoromethyl)benzenesulfonic acid

KJK

KJK
Name:	(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
Formula:	C19 H28 B N3 O5
SMILES:	NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3OB2O
InChi:	InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12-,14-,16-/m0/s1
Definition date:	2019-05-24
Last modified:	2024-09-27
Release date:	2019-09-11
Identifier:	(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

7T2

7T2
Name:	(2S)-3-(4-chlorophenyl)-2-(methylamino)propanoic acid
Formula:	C10 H12 Cl N O2
SMILES:	CN[CH](Cc1ccc(Cl)cc1)C(O)=O
InChi:	InChI=1S/C10H12ClNO2/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3,(H,13,14)/t9-/m0/s1
Definition date:	2021-10-22
Last modified:	2024-09-27
Release date:	2023-07-26
Identifier:	(2~{S})-3-(4-chlorophenyl)-2-(methylamino)propanoic acid

KK9

KK9
Name:	N-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide
Formula:	C16 H16 Cl N O2
SMILES:	CCC(=O)Nc1ccc(C)c(Oc2ccc(Cl)cc2)c1
InChi:	InChI=1S/C16H16ClNO2/c1-3-16(19)18-13-7-4-11(2)15(10-13)20-14-8-5-12(17)6-9-14/h4-10H,3H2,1-2H3,(H,18,19)
Definition date:	2020-07-30
Last modified:	2024-09-27
Release date:	2021-02-03
Identifier:	~{N}-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide

7TC

7TC
Name:	(2R,3S)-3-methyl-4-methylidene-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid
Formula:	C11 H15 N O4
SMILES:	C[CH](O)[CH](C=O)[CH]1N=C(C(O)=O)C(=C)[CH]1C
InChi:	InChI=1S/C11H15NO4/c1-5-6(2)10(11(15)16)12-9(5)8(4-13)7(3)14/h4-5,7-9,14H,2H2,1,3H3,(H,15,16)/t5-,7+,8+,9+/m0/s1
Definition date:	2021-10-22
Last modified:	2024-09-27
Release date:	2022-10-26
Identifier:	(2~{R},3~{S})-3-methyl-4-methylidene-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid

KKC

KKC
Name:	delta-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(III)
Formula:	C37 H25 F4 Ir N5 O2
SMILES:	Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7
InChi:	InChI=1S/C15H13N3O2.2C11H6F2N.Ir/c19-14-6-7-15(20)18(14)10-11-4-5-13(17-9-11)12-3-1-2-8-16-12
Definition date:	2022-09-23
Last modified:	2024-09-27
Release date:	2023-03-15

KKD

KKD
Name:	N-acetyl-L-aspartic acid
Formula:	C6 H9 N O5
SMILES:	N(C(C)=O)C(C(=O)O)CC(=O)O
InChi:	InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
Definition date:	2018-12-19
Last modified:	2024-09-27
Release date:	2020-01-29
Identifier:	N-acetyl-L-aspartic acid

7TK

7TK
Name:	(3S)-3-azanyl-4-oxidanylidene-4-pyrrolidin-1-yl-butanoic acid
Formula:	C8 H14 N2 O3
SMILES:	N[CH](CC(O)=O)C(=O)N1CCCC1
InChi:	InChI=1S/C8H14N2O3/c9-6(5-7(11)12)8(13)10-3-1-2-4-10/h6H,1-5,9H2,(H,11,12)/t6-/m0/s1
Definition date:	2021-10-25
Last modified:	2024-09-27
Release date:	2023-07-26
Identifier:	(3~{S})-3-azanyl-4-oxidanylidene-4-pyrrolidin-1-yl-butanoic acid

KL8

KL8
Name:	(3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
Formula:	C16 H16 B O5 S
SMILES:	OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
InChi:	InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m1/s1
Definition date:	2019-06-04
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	(4~{S})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

KLF

KLF
Name:	(2~{S},4~{R})-4-oxidanylpyrrolidine-2-carboxamide
Formula:	C5 H10 N2 O2
SMILES:	NC(=O)[CH]1C[CH](O)CN1
InChi:	InChI=1S/C5H10N2O2/c6-5(9)4-1-3(8)2-7-4/h3-4,7-8H,1-2H2,(H2,6,9)/t3-,4+/m1/s1
Definition date:	2022-09-27
Last modified:	2024-09-27
Release date:	2022-10-19
Identifier:	(2~{S},4~{R})-4-oxidanylpyrrolidine-2-carboxamide

7UV

7UV
Name:	(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
Formula:	C14 H13 B2 Cl O3
SMILES:	c1(BO)ccc(c(c1)Cl)[C@H]=[C@H]c2cc(ccc2)B(O)O
InChi:	InChI=1S/C14H13B2ClO3/c17-14-9-12(15-18)7-6-11(14)5-4-10-2-1-3-13(8-10)16(19)20/h1-9,15,18-20H/b5-4+
Definition date:	2016-12-06
Last modified:	2024-09-27
Release date:	2017-09-27
Identifier:	(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid

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