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Q78

Q78
Name:	L-3-Thienylalanine
Formula:	C7 H9 N O2 S
SMILES:	N[CH](Cc1cscc1)C(O)=O
InChi:	InChI=1S/C7H9NO2S/c8-6(7(9)10)3-5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)/t6-/m0/s1
Synonyms:	(2S)-2-azanyl-3-thiophen-3-yl-propanoic acid
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2021-04-28
Identifier:	(2~{S})-2-azanyl-3-thiophen-3-yl-propanoic acid

Q7C

Q7C
Name:	N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide
Formula:	C9 H16 N2 O4 S
SMILES:	O=S1(=O)CCC(C1)N(CCC(N)=O)C(C)=O
InChi:	InChI=1S/C9H16N2O4S/c1-7(12)11(4-2-9(10)13)8-3-5-16(14,15)6-8/h8H,2-6H2,1H3,(H2,10,13)/t8-/m0/s1
Definition date:	2023-08-18
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide

Q7J

Q7J
Name:	1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
Formula:	C12 H18 N4 O6
SMILES:	C=1(NC(=O)NC(C=1N=[C@H]C(C)=O)=O)NCC(O)C(CCO)O
InChi:	InChI=1S/C12H18N4O6/c1-6(18)4-13-9-10(15-12(22)16-11(9)21)14-5-8(20)7(19)2-3-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,14,15,16,21,22)/b13-4+/t7-,8+/m1/s1
Definition date:	2019-10-01
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol

219

219
Name:	cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate
Formula:	C14 H19 O5 P
SMILES:	c1ccc(c(c1)OP(O)(OCC2CCCCC2)=O)C=O
InChi:	InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)
Synonyms:	PAS219
Definition date:	2003-06-20
Last modified:	2024-09-27
Identifier:	cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate

Q7P

Q7P
Name:	6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
Formula:	C11 H16 N4 O4
SMILES:	C1(NC(=O)C(/N=C/C(C)=O)=C(NCCCCO)N1)=O
InChi:	InChI=1S/C11H16N4O4/c1-7(17)6-13-8-9(12-4-2-3-5-16)14-11(19)15-10(8)18/h6,16H,2-5H2,1H3,(H3,12,14,15,18,19)/b13-6+
Definition date:	2019-10-01
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione

21C

21C
Name:	N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
Formula:	C15 H21 Cl2 N3 O4 S
SMILES:	O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2O
InChi:	InChI=1S/C15H21Cl2N3O4S/c1-2-25(23,24)19-10-3-5-20(6-4-10)15(22)9-18-13-7-11(16)12(17)8-14(13)21/h7-8,10,18-19,21H,2-6,9H2,1H3
Definition date:	2013-08-14
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide

Q7R

Q7R
Name:	1-[4-(diphenylmethyl)piperazin-1-yl]ethan-1-one
Formula:	C19 H22 N2 O
SMILES:	CC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChi:	InChI=1S/C19H22N2O/c1-16(22)20-12-14-21(15-13-20)19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3
Definition date:	2023-08-18
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	1-[4-(diphenylmethyl)piperazin-1-yl]ethan-1-one

Q7S

Q7S
Name:	6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
Formula:	C10 H14 N4 O4
SMILES:	C(=O)([C@H]=NC=1C(=O)NC(NC=1NCCCO)=O)C
InChi:	InChI=1S/C10H14N4O4/c1-6(16)5-12-7-8(11-3-2-4-15)13-10(18)14-9(7)17/h5,15H,2-4H2,1H3,(H3,11,13,14,17,18)/b12-5+
Definition date:	2019-10-01
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione

Q7T

Q7T
Name:	~{N}-(phenylmethyl)-2-selanyl-benzamide
Formula:	C14 H13 N O Se
SMILES:	[SeH]c1ccccc1C(=O)NCc2ccccc2
InChi:	InChI=1S/C14H13NOSe/c16-14(12-8-4-5-9-13(12)17)15-10-11-6-2-1-3-7-11/h1-9,17H,10H2,(H,15,16)
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2020-09-16
Identifier:	~{N}-(phenylmethyl)-2-selanyl-benzamide

21F

21F
Name:	N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
Formula:	C16 H23 Cl I N3 O4 S
SMILES:	O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(I)c(Cl)cc2OC
InChi:	InChI=1S/C16H23ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h8-9,11,19-20H,3-7,10H2,1-2H3
Definition date:	2013-08-15
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide

Q7W

Q7W
Name:	~{N}-[(3-chlorophenyl)methyl]-2-selanyl-benzamide
Formula:	C14 H12 Cl N O Se
SMILES:	Clc1cccc(CNC(=O)c2ccccc2[SeH])c1
InChi:	InChI=1S/C14H12ClNOSe/c15-11-5-3-4-10(8-11)9-16-14(17)12-6-1-2-7-13(12)18/h1-8,18H,9H2,(H,16,17)
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2020-09-16
Identifier:	~{N}-[(3-chlorophenyl)methyl]-2-selanyl-benzamide

21I

21I
Name:	~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide
Formula:	C24 H25 N7 O2
SMILES:	CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)C5CCC5
InChi:	InChI=1S/C24H25N7O2/c1-2-22(32)26-17-11-15(23-20-8-3-4-9-21(20)28-29-23)10-16(12-17)24(33)25-13-18-14-31(30-27-18)19-6-5-7-19/h3-4,8-12,14,19H,2,5-7,13H2,1H3,(H,25,33)(H,26,32)(H,28,29)
Definition date:	2021-06-15
Last modified:	2024-09-27
Release date:	2022-07-20
Identifier:	~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide

21J

21J
Name:	N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide
Formula:	C18 H24 Cl2 N2 O6 S
SMILES:	O=S(=O)(NC3CCN(C(=O)COc2c(Cl)cc(Cl)c1OC(Oc12)(C)C)CC3)CC
InChi:	InChI=1S/C18H24Cl2N2O6S/c1-4-29(24,25)21-11-5-7-22(8-6-11)14(23)10-26-15-12(19)9-13(20)16-17(15)28-18(2,3)27-16/h9,11,21H,4-8,10H2,1-3H3
Definition date:	2013-08-16
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide

21K

21K
Name:	N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide
Formula:	C15 H21 Cl2 N3 O3 S
SMILES:	O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2ccc(Cl)cc2Cl
InChi:	InChI=1S/C15H21Cl2N3O3S/c1-2-24(22,23)19-12-5-7-20(8-6-12)15(21)10-18-14-4-3-11(16)9-13(14)17/h3-4,9,12,18-19H,2,5-8,10H2,1H3
Definition date:	2013-08-19
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide

21M

21M
Name:	N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide
Formula:	C15 H20 Cl2 N2 O4 S
SMILES:	O=C(N1CCC(NS(=O)(=O)CC)CC1)COc2ccc(Cl)cc2Cl
InChi:	InChI=1S/C15H20Cl2N2O4S/c1-2-24(21,22)18-12-5-7-19(8-6-12)15(20)10-23-14-4-3-11(16)9-13(14)17/h3-4,9,12,18H,2,5-8,10H2,1H3
Definition date:	2013-08-19
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide

Q81

Q81
Name:	1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
Formula:	C12 H18 N4 O6
SMILES:	N(C1=C(C(=O)NC(=O)N1)N=[C@H]C(C)=O)CC(O)CC(O)CO
InChi:	InChI=1S/C12H18N4O6/c1-6(18)3-13-9-10(15-12(22)16-11(9)21)14-4-7(19)2-8(20)5-17/h3,7-8,17,19-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t7-,8+/m1/s1
Definition date:	2019-10-02
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol

Q84

Q84
Name:	1,2-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
Formula:	C12 H18 N4 O6
SMILES:	CC(=O)/C=N/C=1C(=O)NC(NC=1NCCC(C(O)CO)O)=O
InChi:	InChI=1S/C12H18N4O6/c1-6(18)4-14-9-10(15-12(22)16-11(9)21)13-3-2-7(19)8(20)5-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,13,15,16,21,22)/b14-4+/t7-,8+/m0/s1
Definition date:	2019-10-02
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	1,2-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol

21R

21R
Name:	N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
Formula:	C17 H25 Cl2 N3 O3 S
SMILES:	O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2CC
InChi:	InChI=1S/C17H25Cl2N3O3S/c1-3-12-9-14(18)15(19)10-16(12)20-11-17(23)22-7-5-13(6-8-22)21-26(24,25)4-2/h9-10,13,20-21H,3-8,11H2,1-2H3
Definition date:	2013-08-21
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide

21S

21S
Name:	N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide
Formula:	C15 H19 Cl2 N5 O3 S2
SMILES:	O=S(=O)(NC3CCN(C(=O)CNc1c(Cl)cc(Cl)c2nsnc12)CC3)CC
InChi:	InChI=1S/C15H19Cl2N5O3S2/c1-2-27(24,25)21-9-3-5-22(6-4-9)12(23)8-18-13-10(16)7-11(17)14-15(13)20-26-19-14/h7,9,18,21H,2-6,8H2,1H3
Definition date:	2013-08-21
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide

Q87

Q87
Name:	1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
Formula:	C12 H18 N4 O7
SMILES:	C=1(NCC(C(C(CO)O)O)O)NC(NC(=O)C=1N=[C@H]C(C)=O)=O
InChi:	InChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1
Definition date:	2019-10-02
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol

21Y

21Y
Name:	1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one
Formula:	C16 H21 Cl2 N3 O3
SMILES:	O=C(N1CCN(C(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2OC
InChi:	InChI=1S/C16H21Cl2N3O3/c1-3-15(22)20-4-6-21(7-5-20)16(23)10-19-13-8-11(17)12(18)9-14(13)24-2/h8-9,19H,3-7,10H2,1-2H3
Definition date:	2013-08-22
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one

Q8F

Q8F
Name:	4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
Formula:	C27 H24 Cl F5 N2 O4
SMILES:	COCCOCc1cc(F)ccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3C)C(F)(F)F)c(Cl)cc2F
InChi:	InChI=1S/C27H24ClF5N2O4/c1-15-9-18(27(31,32)33)4-6-24(15)35-26(37)20-11-21(23(30)12-22(20)28)25(36)34-13-16-3-5-19(29)10-17(16)14-39-8-7-38-2/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,34,36)(H,35,37)
Definition date:	2022-10-14
Last modified:	2024-09-27
Release date:	2022-12-28
Identifier:	4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

220

220
Name:	UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE
Formula:	C15 H20 O4
SMILES:	O=CC(=C/CCCC=O)CCC=C(C=O)CCC=O
InChi:	InChI=1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2
Definition date:	2006-09-28
Last modified:	2024-09-27
Identifier:	(3E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde

Q8H

Q8H
Name:	~{N}-(pyridin-3-ylmethyl)-2-selanyl-benzamide
Formula:	C13 H12 N2 O Se
SMILES:	[SeH]c1ccccc1C(=O)NCc2cccnc2
InChi:	InChI=1S/C13H12N2OSe/c16-13(11-5-1-2-6-12(11)17)15-9-10-4-3-7-14-8-10/h1-8,17H,9H2,(H,15,16)
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2020-09-16
Identifier:	~{N}-(pyridin-3-ylmethyl)-2-selanyl-benzamide

221

221
Name:	(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE
Formula:	C12 H9 F6 N3 O S
SMILES:	N#CC(C(=O)N)C(S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8?,10-/m1/s1
Definition date:	2006-10-16
Last modified:	2024-09-27
Identifier:	(2R,3R)-3-{[3,5-bis(trifluoromethyl)phenyl]amino}-2-cyano-3-sulfanylpropanamide

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