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LKE

LKE
Name:	2-[(4~{Z})-2-(aminomethyl)-4-[(4-azidophenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:	C13 H12 N6 O3
SMILES:	NCC1=NC(=Cc2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O
InChi:	InChI=1S/C13H12N6O3/c14-6-11-16-10(13(22)19(11)7-12(20)21)5-8-1-3-9(4-2-8)17-18-15/h1-5H,6-7,14H2,(H,20,21)/b10-5-
Definition date:	2019-08-21
Last modified:	2024-09-27
Release date:	2021-02-17
Identifier:	2-[(4~{Z})-2-(aminomethyl)-4-[(4-azidophenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

S1Y

S1Y
Name:	[(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid
Formula:	C14 H27 N5 O5 S
SMILES:	O=S(=O)(O)NC2C(C=O)N(C(=O)NC1CCCN(CCN)CC1)CC2
InChi:	InChI=1S/C14H27N5O5S/c15-5-9-18-6-1-2-11(3-7-18)16-14(21)19-8-4-12(13(19)10-20)17-25(22,23)24/h10-13,17H,1-9,15H2,(H,16,21)(H,22,23,24)/t11-,12+,13+/m0/s1
Definition date:	2011-05-17
Last modified:	2024-09-27
Identifier:	[(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid

VOY

VOY
Name:	(2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
Formula:	C31 H30 N8 O3
SMILES:	CCOc2cc1ncc(c(c1cc2NC([C@H]=[C@H]CN(C)C)=O)Nc3cc(c(cc3)Oc5cc4ncnn4cc5)C)C#N
InChi:	InChI=1S/C31H30N8O3/c1-5-41-28-16-25-24(15-26(28)37-30(40)7-6-11-38(3)4)31(21(17-32)18-33-25)36-22-8-9-27(20(2)13-22)42-23-10-12-39-29(14-23)34-19-35-39/h6-10,12-16,18-19H,5,11H2,1-4H3,(H,33,36)(H,37,40)/b7-6+
Definition date:	2020-08-31
Last modified:	2024-09-27
Release date:	2021-09-08
Identifier:	(2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide

XD2

XD2
Name:	(2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C18 H20 N6 O5 S2
SMILES:	O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2)C(=O)O)CSc3nnnn3C
InChi:	InChI=1S/C18H20N6O5S2/c1-24-18(21-22-23-24)31-9-11-8-30-16(20-13(11)17(28)29)12(7-25)19-15(27)14(26)10-5-3-2-4-6-10/h2-7,12,14,16,20,26H,8-9H2,1H3,(H,19,27)(H,28,29)/t12-,14-,16-/m1/s1
Synonyms:	Cefamandole, bound form
Definition date:	2010-06-09
Last modified:	2024-09-27
Identifier:	(2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-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

YVY

YVY
Name:	N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide
Formula:	C31 H39 N5 O6
SMILES:	CC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCOCC#C)Cc1ccccc1
InChi:	InChI=1S/C31H39N5O6/c1-3-18-42-19-16-28(38)34-26(20-23-11-6-4-7-12-23)29(39)36-27(21-24-13-8-5-9-14-24)30(40)35-25(22(2)37)15-10-17-33-31(32)41/h1,4-9,11-14,25-27H,10,15-21H2,2H3,(H,34,38)(H,35,40)(H,36,39)(H3,32,33,41)/t25-,26+,27-/m0/s1
Definition date:	2021-04-01
Last modified:	2024-09-27
Release date:	2022-10-12
Identifier:	N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide

UUW

UUW
Name:	N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide
Formula:	C31 H46 N4 O3
SMILES:	CC(C)C[CH](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2
InChi:	InChI=1S/C31H46N4O3/c1-25(2)22-28(33-29(36)18-11-12-21-34(3)4)31(38)32-20-13-19-30(37)35(23-26-14-7-5-8-15-26)24-27-16-9-6-10-17-27/h5-10,14-17,25,28H,11-13,18-24H2,1-4H3,(H,32,38)(H,33,36)/t28-/m0/s1
Synonyms:	(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide
Definition date:	2021-03-21
Last modified:	2024-09-27
Release date:	2021-09-08
Identifier:	(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide

MDF

MDF
Name:	META, META'-DI-HYDROXY-PHENYLALANINE
Formula:	C9 H11 N O4
SMILES:	O=C(OC)C(c1cc(O)cc(O)c1)N
InChi:	InChI=1S/C9H11NO4/c1-14-9(13)8(10)5-2-6(11)4-7(12)3-5/h2-4,8,11-12H,10H2,1H3/t8-/m0/s1
Definition date:	2002-09-02
Last modified:	2024-09-27
Identifier:	methyl (2S)-amino(3,5-dihydroxyphenyl)ethanoate

YVZ

YVZ
Name:	(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C24 H37 F3 N4 O4
SMILES:	CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CC)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C24H37F3N4O4/c1-7-13(10-12-8-9-28-18(12)32)29-19(33)16-15-14(23(15,5)6)11-31(16)20(34)17(22(2,3)4)30-21(35)24(25,26)27/h12-17H,7-11H2,1-6H3,(H,28,32)(H,29,33)(H,30,35)/t12-,13+,14-,15-,16-,17+/m0/s1
Definition date:	2023-02-24
Last modified:	2024-09-27
Release date:	2024-07-24
Identifier:	(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide

NZV

NZV
Name:	ceftriaxone, bound form
Formula:	C18 H20 N8 O8 S3
SMILES:	O=C(/C(c1csc(N)n1)=NOC)NC(C(O)=O)C2SCC(=C(N2)C(O)=O)CSC=3N(NC(C(N=3)=O)=O)C
InChi:	InChI=1S/C18H20N8O8S3/c1-26-18(23-12(28)13(29)24-26)37-4-6-3-35-14(22-8(6)15(30)31)10(16(32)33)21-11(27)9(25-34-2)7-5-36-17(19)20-7/h5,10,14,22H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,24,29)(H,30,31)(H,32,33)/b25-9-/t10-,14+/m0/s1
Definition date:	2019-05-30
Last modified:	2024-09-27
Release date:	2019-08-07
Identifier:	(2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

N6Z

N6Z
Name:	~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
Formula:	C27 H29 F2 N5 O3
SMILES:	CCC(=O)N(C)CCOc1c(N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4)c2C
InChi:	InChI=1S/C27H29F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H,33,36)(H2,30,31,32)
Definition date:	2019-11-14
Last modified:	2024-09-27
Release date:	2020-03-04
Identifier:	~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide

PNM

PNM
Name:	OPEN FORM - PENICILLIN G
Formula:	C16 H20 N2 O4 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)Cc2ccccc2
InChi:	InChI=1S/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1
Definition date:	2000-10-23
Last modified:	2024-09-27
Identifier:	(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid

VP1

VP1
Name:	Fluorenylmethyloxycarbonyl chloride
Formula:	C15 H11 Cl O2
SMILES:	ClC(=O)OCC1c2ccccc2c3ccccc13
InChi:	InChI=1S/C15H11ClO2/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2
Definition date:	2023-03-22
Last modified:	2024-09-27
Release date:	2024-02-21
Identifier:	9~{H}-fluoren-9-ylmethyl carbonochloridate

MDH

MDH
Name:	N-METHYLDEHYDROBUTYRINE
Formula:	C5 H9 N O2
SMILES:	O=C(O)C(=C/C)/NC
InChi:	InChI=1S/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/b4-3-
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2Z)-2-(methylamino)but-2-enoic acid

YW0

YW0
Name:	methyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate
Formula:	C20 H27 N3 O4
SMILES:	C#CCCCCCCCCC(=O)Nc1ccc(cc1)N(NC(=O)OC)C=O
InChi:	InChI=1S/C20H27N3O4/c1-3-4-5-6-7-8-9-10-11-19(25)21-17-12-14-18(15-13-17)23(16-24)22-20(26)27-2/h1,12-16H,4-11H2,2H3,(H,21,25)(H,22,26)
Definition date:	2023-06-22
Last modified:	2024-09-27
Release date:	2024-03-06
Identifier:	methyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate

QVE

QVE
Name:	8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
Formula:	C12 H10 N2 O5
SMILES:	Nc1cccc2c(OCC(O)=O)cc(nc12)C(O)=O
InChi:	InChI=1S/C12H10N2O5/c13-7-3-1-2-6-9(19-5-10(15)16)4-8(12(17)18)14-11(6)7/h1-4H,5,13H2,(H,15,16)(H,17,18)
Definition date:	2016-05-24
Last modified:	2024-09-27
Release date:	2017-03-01
Identifier:	8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid

Y56

Y56
Name:	4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide
Formula:	C34 H36 N8 O2
SMILES:	CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N1CCC(C1)Nc1nccc(n1)c1c2ccccn2nc1c1ccccc1
InChi:	InChI=1S/C34H36N8O2/c1-40(2)20-8-12-30(43)36-26-15-13-25(14-16-26)33(44)41-22-18-27(23-41)37-34-35-19-17-28(38-34)31-29-11-6-7-21-42(29)39-32(31)24-9-4-3-5-10-24/h3-7,9-11,13-17,19,21,27H,8,12,18,20,22-23H2,1-2H3,(H,36,43)(H,35,37,38)/t27-/m0/s1
Definition date:	2021-10-12
Last modified:	2024-09-27
Release date:	2023-06-28
Identifier:	4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide

NZX

NZX
Name:	1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
Formula:	C27 H35 N5 O
SMILES:	CCC(=O)N1CC2(CC(C2)n3nc(C4CCCCC4)c(c3C)c5c(C)ccc6[nH]ncc56)C1
InChi:	InChI=1S/C27H35N5O/c1-4-23(33)31-15-27(16-31)12-20(13-27)32-18(3)25(26(30-32)19-8-6-5-7-9-19)24-17(2)10-11-22-21(24)14-28-29-22/h10-11,14,19-20H,4-9,12-13,15-16H2,1-3H3,(H,28,29)
Synonyms:	1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1H-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (precursor)
Definition date:	2022-08-25
Last modified:	2024-09-27
Release date:	2022-12-07
Identifier:	1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one

VAD

VAD
Name:	DEAMINOHYDROXYVALINE
Formula:	C5 H10 O3
SMILES:	O=C(O)C(O)C(C)C
InChi:	InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2R)-2-hydroxy-3-methylbutanoic acid

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

Y57

Y57
Name:	N~6~-(2-phenylethyl)-N~6~-propan-2-yl-L-lysine
Formula:	C17 H28 N2 O2
SMILES:	C(C)(C)N(CCCCC(N)C(=O)O)CCc1ccccc1
InChi:	InChI=1S/C17H28N2O2/c1-14(2)19(12-7-6-10-16(18)17(20)21)13-11-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13,18H2,1-2H3,(H,20,21)/t16-/m0/s1
Definition date:	2021-02-04
Last modified:	2024-09-27
Release date:	2021-12-15
Identifier:	N~6~-(2-phenylethyl)-N~6~-propan-2-yl-L-lysine

LKK

LKK
Name:	3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid
Formula:	C16 H21 Br N4 O4 S
SMILES:	CCC(CC)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O
InChi:	InChI=1S/C16H21BrN4O4S/c1-3-16(4-2,26(23,24)25)15(22)18-9-14-11-21(20-19-14)10-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,22)(H,23,24,25)
Definition date:	2019-08-21
Last modified:	2024-09-27
Release date:	2020-04-08
Identifier:	3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid

YIL

YIL
Name:	N~2~-{[3-(acetamidomethyl)phenyl]acetyl}-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-L-leucinamide
Formula:	C30 H41 N7 O5 S
SMILES:	CC(=O)NCc1cccc(c1)CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(O)(O)c1nc2ccccc2s1
InChi:	InChI=1S/C30H41N7O5S/c1-18(2)14-23(35-26(39)16-20-8-6-9-21(15-20)17-34-19(3)38)27(40)37-25(12-7-13-33-29(31)32)30(41,42)28-36-22-10-4-5-11-24(22)43-28/h4-6,8-11,15,18,23,25,41-42H,7,12-14,16-17H2,1-3H3,(H,34,38)(H,35,39)(H,37,40)(H4,31,32,33)/t23-,25-/m0/s1
Definition date:	2023-02-06
Last modified:	2024-09-27
Release date:	2024-07-10
Identifier:	N~2~-{[3-(acetamidomethyl)phenyl]acetyl}-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-L-leucinamide

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

UV2

UV2
Name:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
Formula:	C22 H33 N3 O8 S2
SMILES:	CC(C)CC(NC(=O)OCCSc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C22H33N3O8S2/c1-14(2)12-17(25-22(29)33-10-11-34-16-6-4-3-5-7-16)20(27)24-18(21(28)35(30,31)32)13-15-8-9-23-19(15)26/h3-7,14-15,17-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t15-,17-,18-,21+/m0/s1
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2022-09-07
Identifier:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid

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