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1R1

1R1
Name:	hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate
Formula:	C19 H40 N3 O3 P
SMILES:	[N-]=[N+]=NCCCP(=O)(OCCCCCCCCCCCCCCCC)O
InChi:	InChI=1S/C19H40N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-26(23,24)19-16-17-21-22-20/h2-19H2,1H3,(H,23,24)
Definition date:	2013-05-02
Last modified:	2024-09-27
Release date:	2013-09-18
Identifier:	hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate

1R3

1R3
Name:	N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:	C21 H45 N2 O9 P S
SMILES:	O=C(NCCCS(O)(O)CCCCCCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:	InChI=1S/C21H45N2O9PS/c1-4-5-6-7-8-9-10-15-34(30,31)16-11-13-22-18(24)12-14-23-20(26)19(25)21(2,3)17-32-33(27,28)29/h19,25,30-31H,4-17H2,1-3H3,(H,22,24)(H,23,26)(H2,27,28,29)/t19-/m0/s1
Definition date:	2013-05-02
Last modified:	2024-09-27
Release date:	2013-12-25
Identifier:	N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

1RG

1RG
Name:	(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Formula:	C22 H27 N3 O7 S
SMILES:	O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3
InChi:	InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1
Synonyms:	ERTAPENEM, bound form PRE-ISOMERIZED
Definition date:	2009-10-19
Last modified:	2024-09-27
Identifier:	(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid

85L

85L
Name:	[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold
Formula:	C3 H6 Au2 Cl2 N O2 S
SMILES:	N[CH](C[S-]([Au]Cl)[Au]Cl)C(O)=O
InChi:	InChI=1S/C3H7NO2S.2Au.2ClH/c4-2(1-7)3(5)6
Definition date:	2021-10-01
Last modified:	2024-09-27
Release date:	2023-04-19
Identifier:	[[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold

85P

85P
Name:	2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
Formula:	C16 H9 Cl F N O5 S
SMILES:	c1(ccc3c(c1)c(C(O)=O)cc(c2ccc(cc2)Cl)n3)OS(F)(=O)=O
InChi:	InChI=1S/C16H9ClFNO5S/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(24-25(18,22)23)5-6-14(12)19-15/h1-8H,(H,20,21)
Definition date:	2017-01-05
Last modified:	2024-09-27
Release date:	2018-01-17
Identifier:	2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid

85Q

85Q
Name:	(2R,4R)-1-(2-chloranylethanoyl)-N-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide
Formula:	C19 H18 Cl2 N2 O2
SMILES:	ClCC(=O)N1C[CH](C[CH]1C(=O)Nc2cccc(Cl)c2)c3ccccc3
InChi:	InChI=1S/C19H18Cl2N2O2/c20-11-18(24)23-12-14(13-5-2-1-3-6-13)9-17(23)19(25)22-16-8-4-7-15(21)10-16/h1-8,10,14,17H,9,11-12H2,(H,22,25)/t14-,17+/m0/s1
Definition date:	2021-10-04
Last modified:	2024-09-27
Release date:	2022-10-05
Identifier:	(2~{R},4~{R})-1-(2-chloranylethanoyl)-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide

1S6

1S6
Name:	(2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid
Formula:	C19 H21 N3 O5 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
InChi:	InChI=1S/C19H21N3O5S/c1-10-13(14(22-27-10)11-7-5-4-6-8-11)16(24)20-12(9-23)17-21-15(18(25)26)19(2,3)28-17/h4-9,12,15,17,21H,1-3H3,(H,20,24)(H,25,26)/t12-,15+,17-/m1/s1
Synonyms:	Oxacillin, bound form
Definition date:	2013-05-15
Last modified:	2024-09-27
Release date:	2013-10-09
Identifier:	(2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid

1S7

1S7
Name:	(2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C15 H16 N2 O5 S2
SMILES:	O=CC(OC)(NC(=O)Cc1sccc1)C2N=C(C(=O)O)C(=C)CS2
InChi:	InChI=1S/C15H16N2O5S2/c1-9-7-24-14(16-12(9)13(20)21)15(8-18,22-2)17-11(19)6-10-4-3-5-23-10/h3-5,8,14H,1,6-7H2,2H3,(H,17,19)(H,20,21)/t14-,15+/m1/s1
Synonyms:	Cefoxitin, bound form
Definition date:	2013-05-15
Last modified:	2024-09-27
Release date:	2014-10-29
Identifier:	(2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

862

862
Name:	1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:	C23 H25 N9 O2
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N)ncnc25
InChi:	InChI=1S/C23H25N9O2/c1-3-19(34)30-10-4-5-17(11-30)32-23-20(22(24)25-13-26-23)21(28-32)18-12-31(29-27-18)16-8-6-15(7-9-16)14(2)33/h6-9,12-13,17H,3-5,10-11H2,1-2H3,(H2,24,25,26)/t17-/m1/s1
Definition date:	2018-11-28
Last modified:	2024-09-27
Release date:	2019-02-27
Identifier:	1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

868

868
Name:	S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2R)-2-azanylpropanethioate
Formula:	C14 H28 N3 O8 P S
SMILES:	C[CH](N)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C14H28N3O8PS/c1-9(15)13(21)27-7-6-16-10(18)4-5-17-12(20)11(19)14(2,3)8-25-26(22,23)24/h9,11,19H,4-8,15H2,1-3H3,(H,16,18)(H,17,20)(H2,22,23,24)/t9-,11-/m1/s1
Definition date:	2022-03-02
Last modified:	2024-09-27
Release date:	2022-07-13
Identifier:	~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2~{R})-2-azanylpropanethioate

86F

86F
Name:	(3~{S})-1-(iminomethyl)-~{N}-pent-4-ynyl-pyrrolidine-3-carboxamide
Formula:	C12 H19 N3 O S
SMILES:	CSC(=N)N1CC[CH](C1)C(=O)NCCCC#C
InChi:	InChI=1S/C12H19N3OS/c1-3-4-5-7-14-11(16)10-6-8-15(9-10)12(13)17-2/h1,10,13H,4-9H2,2H3,(H,14,16)/b13-12-/t10-/m0/s1
Definition date:	2023-07-10
Last modified:	2024-09-27
Release date:	2024-01-31
Identifier:	methyl (3~{S})-3-(pent-4-ynylcarbamoyl)pyrrolidine-1-carboximidothioate

1T4

1T4
Name:	N-(pyren-1-yl)acetamide
Formula:	C18 H13 N O
SMILES:	O=C(Nc4ccc2ccc1cccc3c1c2c4cc3)C
InChi:	InChI=1S/C18H13NO/c1-11(20)19-16-10-8-14-6-5-12-3-2-4-13-7-9-15(16)18(14)17(12)13/h2-10H,1H3,(H,19,20)
Definition date:	2013-05-25
Last modified:	2024-09-27
Release date:	2014-05-21
Identifier:	N-(pyren-1-yl)acetamide

86M

86M
Name:	5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde
Formula:	C15 H13 N3 O3
SMILES:	c2cn3ccnc3c(COc1cnc(OC)cc1C=O)c2
InChi:	InChI=1S/C15H13N3O3/c1-20-14-7-12(9-19)13(8-17-14)21-10-11-3-2-5-18-6-4-16-15(11)18/h2-9H,10H2,1H3
Definition date:	2017-01-09
Last modified:	2024-09-27
Release date:	2017-02-22
Identifier:	5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde

86N

86N
Name:	(2S)-5-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)furan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-2-azanyl-5-oxidanylidene-pentanoic acid
Formula:	C15 H17 N6 O10 P
SMILES:	N[CH](CCC(=O)O[P](O)(=O)OCc1oc(n2cnc3c(N)ncnc23)c(O)c1O)C(O)=O
InChi:	InChI=1S/C15H17N6O10P/c16-6(15(25)26)1-2-8(22)31-32(27,28)29-3-7-10(23)11(24)14(30-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-6,23-24H,1-3,16H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-/m0/s1
Definition date:	2021-10-04
Last modified:	2024-09-27
Release date:	2021-10-27
Identifier:	(2~{S})-5-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)furan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-2-azanyl-5-oxidanylidene-pentanoic acid

1TQ

1TQ
Name:	6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN
Formula:	C12 H13 N3 O4
SMILES:	O=C(O)C(N)Cc2c1ccc(c(O)c1nc2)NC=O
InChi:	InChI=1S/C12H13N3O4/c13-8(12(18)19)3-6-4-14-10-7(6)1-2-9(11(10)17)15-5-16/h1-2,4-5,8,14,17H,3,13H2,(H,15,16)(H,18,19)/t8-/m0/s1
Definition date:	2006-08-22
Last modified:	2024-09-27
Identifier:	6-(formylamino)-7-hydroxy-L-tryptophan

1TX

1TX
Name:	(2S)-2-amino-7-methoxy-7-oxoheptanoic acid
Formula:	C8 H15 N O4
SMILES:	O=C(OC)CCCCC(C(=O)O)N
InChi:	InChI=1S/C8H15NO4/c1-13-7(10)5-3-2-4-6(9)8(11)12/h6H,2-5,9H2,1H3,(H,11,12)/t6-/m0/s1
Definition date:	2013-06-17
Last modified:	2024-09-27
Release date:	2013-12-04
Identifier:	(2S)-2-amino-7-methoxy-7-oxoheptanoic acid

1TY

1TY
Name:	3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO]CYCLOHEXA-1,4-DIEN-1-YL}ALANINE
Formula:	C17 H18 N2 O4
SMILES:	O=C2C=C(O)/C(=N/CCc1ccccc1)C=C2CC(C(=O)O)N
InChi:	InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,21H,6-8,18H2,(H,22,23)/b19-14+/t13-/m0/s1
Definition date:	2005-07-07
Last modified:	2024-09-27
Identifier:	3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine

1U8

1U8
Name:	(3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoic acid
Formula:	C14 H17 N O5
SMILES:	O=C(O)CC(N)C(=O)COC(=O)c1c(cccc1C)C
InChi:	InChI=1S/C14H17NO5/c1-8-4-3-5-9(2)13(8)14(19)20-7-11(16)10(15)6-12(17)18/h3-5,10H,6-7,15H2,1-2H3,(H,17,18)/t10-/m0/s1
Definition date:	2013-03-28
Last modified:	2024-09-27
Release date:	2013-06-12
Identifier:	(3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoic acid

88T

88T
Name:	(1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione
Formula:	C22 H32 N6 O9
SMILES:	O=C1C[N]2CC[N](CC[N]3CC[N](CC2)CC(=O)OOC(C3)=NCCN4C(=O)CCC4=O)CC(=O)OO1
InChi:	InChI=1S/C22H32N6O9/c29-18-1-2-19(30)28(18)4-3-23-17-13-24-5-7-25(14-20(31)35-34-17)9-11-27-12-10-26(8-6-24)15-21(32)36-37-22(33)16-27/h1-16H2/b23-17-
Definition date:	2021-10-07
Last modified:	2024-09-27
Release date:	2022-08-24
Identifier:	(1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione

1VL

1VL
Name:	(3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one
Formula:	C21 H23 N3 O4
SMILES:	O=C2N(c1ccccc1C2O)CN3CCN(CC3)Cc4ccc5OCOc5c4
InChi:	InChI=1S/C21H23N3O4/c25-20-16-3-1-2-4-17(16)24(21(20)26)13-23-9-7-22(8-10-23)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11,20,25H,7-10,12-14H2/t20-/m0/s1
Definition date:	2013-06-20
Last modified:	2024-09-27
Release date:	2014-04-16
Identifier:	(3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one

1VR

1VR
Name:	(3R)-3-amino-4-methylpentanoic acid
Formula:	C6 H13 N O2
SMILES:	O=C(O)CC(N)C(C)C
InChi:	InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
Synonyms:	beta-3-homovaline
Definition date:	2013-06-21
Last modified:	2024-09-27
Release date:	2013-09-04
Identifier:	(3R)-3-amino-4-methylpentanoic acid

89B

89B
Name:	N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2R,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
Formula:	C34 H35 F N4 O6
SMILES:	O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5
InChi:	InChI=1S/C34H35FN4O6/c35-25-14-12-21(13-15-25)17-27(39-33(43)29-19-23-9-4-5-11-28(23)45-29)32(42)38-26(18-24-10-6-16-36-31(24)41)30(40)34(44)37-20-22-7-2-1-3-8-22/h1-5,7-9,11-15,19,24,26-27,30,40H,6,10,16-18,20H2,(H,36,41)(H,37,44)(H,38,42)(H,39,43)/t24-,26+,27-,30-/m0/s1
Definition date:	2021-11-30
Last modified:	2024-09-27
Release date:	2023-05-31
Identifier:	~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide

1W4

1W4
Name:	S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
Formula:	C25 H24 F N O2 S
SMILES:	O=C(Sc1ccc(F)cc1)c3cc(C=Cc2cc(c(O)c(c2)C)C)cc(N(C)C)c3
InChi:	InChI=1S/C25H24FNO2S/c1-16-11-18(12-17(2)24(16)28)5-6-19-13-20(15-22(14-19)27(3)4)25(29)30-23-9-7-21(26)8-10-23/h5-15,28H,1-4H3/b6-5+
Definition date:	2013-06-27
Last modified:	2024-09-27
Release date:	2013-10-02
Identifier:	S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate

2Q7

2Q7
Name:	N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-1-(prop-2-enoyl)piperidine-4-carboxamide
Formula:	C27 H35 F2 N11 O4
SMILES:	C=CC(=O)N1CCC(CC1)C(=O)NCC(=O)N1CCN(CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1
InChi:	InChI=1S/C27H35F2N11O4/c1-2-19(41)37-5-3-17(4-6-37)24(43)31-16-20(42)38-7-9-39(10-8-38)26-34-23(18-15-32-25(30)33-21(18)22(28)29)35-27(36-26)40-11-13-44-14-12-40/h2,15,17,22H,1,3-14,16H2,(H,31,43)(H2,30,32,33)
Definition date:	2021-06-30
Last modified:	2024-09-27
Release date:	2022-04-06
Identifier:	N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-1-(prop-2-enoyl)piperidine-4-carboxamide

1WD

1WD
Name:	3-sulfanylpyridine-2-carboxylic acid
Formula:	C6 H5 N O2 S
SMILES:	O=C(O)c1ncccc1S
InChi:	InChI=1S/C6H5NO2S/c8-6(9)5-4(10)2-1-3-7-5/h1-3,10H,(H,8,9)
Definition date:	2013-07-03
Last modified:	2024-09-27
Release date:	2015-09-23
Identifier:	3-sulfanylpyridine-2-carboxylic acid

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