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LCE

LCE
Name:	(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2.0]heptan-6-one-4-carboxylic acid
Formula:	C8 H8 Cl2 O4 S
SMILES:	O=C(O)C1C2C(=O)C(Cl)(Cl)C2SC1OC
InChi:	InChI=1S/C8H8Cl2O4S/c1-14-7-3(6(12)13)2-4(11)8(9,10)5(2)15-7/h2-3,5,7H,1H3,(H,12,13)/t2-,3-,5-,7-/m0/s1
Synonyms:	(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
Definition date:	2010-02-15
Last modified:	2024-09-27
Identifier:	(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid

BTW

BTW
Name:	(2S,3R)-2-benzyl-3-sulfanylbutanoic acid
Formula:	C11 H14 O2 S
SMILES:	O=C(O)C(C(S)C)Cc1ccccc1
InChi:	InChI=1S/C11H14O2S/c1-8(14)10(11(12)13)7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,13)/t8-,10-/m1/s1
Synonyms:	(2S,3R)-2-benzyl-3-mercaptobutanoic acid
Definition date:	2009-07-09
Last modified:	2024-09-27
Identifier:	(2S,3R)-2-benzyl-3-sulfanylbutanoic acid

V7S

V7S
Name:	1,3-bis[(methylsulfanyl)methyl]benzene
Formula:	C10 H14 S2
SMILES:	CSCc1cccc(c1)CSC
InChi:	InChI=1S/C10H14S2/c1-11-7-9-4-3-5-10(6-9)8-12-2/h3-6H,7-8H2,1-2H3
Definition date:	2020-07-13
Last modified:	2024-09-27
Release date:	2020-11-18
Identifier:	1,3-bis[(methylsulfanyl)methyl]benzene

CD6

CD6
Name:	(2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C16 H16 N2 O4 S
SMILES:	O=CC(NC(=O)Cc1ccccc1)C2N=C(C(=O)O)C(=C)CS2
InChi:	InChI=1S/C16H16N2O4S/c1-10-9-23-15(18-14(10)16(21)22)12(8-19)17-13(20)7-11-5-3-2-4-6-11/h2-6,8,12,15H,1,7,9H2,(H,17,20)(H,21,22)/t12-,15-/m1/s1
Definition date:	2012-01-19
Last modified:	2024-09-27
Release date:	2012-09-14
Identifier:	(2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

03E

03E
Name:	1-aminocycloheptanecarboxylic acid
Formula:	C8 H15 N O2
SMILES:	O=C(O)C1(N)CCCCCC1
InChi:	InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)
Definition date:	2011-08-14
Last modified:	2024-09-27
Identifier:	1-aminocycloheptanecarboxylic acid

0BV

0BV
Name:	phenanthren-9-ylacetaldehyde
Formula:	C16 H12 O
SMILES:	O=CCc2cc3c(c1c2cccc1)cccc3
InChi:	InChI=1S/C16H12O/c17-10-9-13-11-12-5-1-2-6-14(12)16-8-4-3-7-15(13)16/h1-8,10-11H,9H2
Synonyms:	9-ethylphenanthrene, oxidized and bound form
Definition date:	2011-11-28
Last modified:	2024-09-27
Release date:	2013-01-04
Identifier:	phenanthren-9-ylacetaldehyde

0EH

0EH
Name:	(2R)-2-amino-2-methylnonanoic acid
Formula:	C10 H21 N O2
SMILES:	O=C(O)C(N)(CCCCCCC)C
InChi:	InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-10(2,11)9(12)13/h3-8,11H2,1-2H3,(H,12,13)/t10-/m1/s1
Definition date:	2011-12-26
Last modified:	2024-09-27
Identifier:	(2R)-2-amino-2-methylnonanoic acid

CSS

CSS
Name:	S-MERCAPTOCYSTEINE
Formula:	C3 H7 N O2 S2
SMILES:	O=C(O)C(N)CSS
InChi:	InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-disulfanyl-L-alanine

CY3

CY3
Name:	2-AMINO-3-MERCAPTO-PROPIONAMIDE
Formula:	C3 H8 N2 O S
SMILES:	O=C(N)C(N)CS
InChi:	InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1
Definition date:	1999-10-22
Last modified:	2024-09-27
Identifier:	L-cysteinamide

2AW

2AW
Name:	6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
Formula:	C14 H23 N O9 S
SMILES:	O=C(OCC(S(=O)O)(C(C(=O)O)NCCC=O)C)CCCCC(=O)O
InChi:	InChI=1S/C14H23NO9S/c1-14(25(22)23,12(13(20)21)15-7-4-8-16)9-24-11(19)6-3-2-5-10(17)18/h8,12,15H,2-7,9H2,1H3,(H,17,18)(H,20,21)(H,22,23)/t12-,14-/m0/s1
Definition date:	2013-09-16
Last modified:	2024-09-27
Release date:	2014-07-30
Identifier:	6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid

DBC

DBC
Name:	(4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL
Formula:	C5 H10 O3 S2
SMILES:	SCC1OC(O)OC1CS
InChi:	InChI=1S/C5H10O3S2/c6-5-7-3(1-9)4(2-10)8-5/h3-6,9-10H,1-2H2/t3-,4-/m1/s1
Definition date:	2007-06-21
Last modified:	2024-09-27
Identifier:	(4S,5S)-4,5-bis(sulfanylmethyl)-1,3-dioxolan-2-ol

DG9

DG9
Name:	5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine
Formula:	C27 H48 N9 O12 P S2
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)C(C)C
InChi:	InChI=1S/C27H48N9O12PS2/c1-14(2)18(28)16(50-8-7-30-17(37)5-6-31-25(41)22(40)27(3,4)11-47-49(42,43)44)10-51(45,46)35-9-15-20(38)21(39)26(48-15)36-13-34-19-23(29)32-12-33-24(19)36/h12-16,18,20-22,26,35,38-40H,5-11,28H2,1-4H3,(H,30,37)(H,31,41)(H2,29,32,33)(H2,42,43,44)/t15-,16+,18-,20-,21-,22+,26-/m1/s1
Definition date:	2012-01-30
Last modified:	2024-09-27
Identifier:	5'-{[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentane-1-sulfonyl]amino}-5'-deoxyadenosine

DTU

DTU
Name:	(2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL
Formula:	C4 H10 O2 S2
SMILES:	SCC(O)C(O)CS
InChi:	InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+
Definition date:	2004-06-18
Last modified:	2024-09-27
Identifier:	(2R,3S)-1,4-disulfanylbutane-2,3-diol

DTV

DTV
Name:	(2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL
Formula:	C4 H10 O2 S2
SMILES:	SCC(O)C(O)CS
InChi:	InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1
Definition date:	2004-06-18
Last modified:	2024-09-27
Identifier:	(2S,3S)-1,4-disulfanylbutane-2,3-diol

5PL

5PL
Name:	(1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOYL)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHEPTACOS-1-YL 15-METHYLHEXADECANOATE
Formula:	C67 H129 N2 O15 P
SMILES:	O=C(OCC(OC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC(C(=O)NCCCCCCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1NC(=O)C)CO)CCCCCCCCCCCCCC(C)C
InChi:	InChI=1S/C67H129N2O15P/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-30-35-40-45-50-68-66(76)60(54-80-67-63(69-57(6)71)65(75)64(74)59(51-70)83-67)84-85(77,78)81-53-58(82-62(73)49-44-39-34-29-24-20-22-27-32-37-42-47-56(4)5)52-79-61(72)48-43-38-33-28-23-19-21-26-31-36-41-46-55(2)3/h55-56,58-60,63-65,67,70,74-75H,7-54H2,1-6H3,(H,68,76)(H,69,71)(H,77,78)/t58-,59-,60-,63-,64-,65-,67+/m1/s1
Definition date:	2011-03-31
Last modified:	2024-09-27
Identifier:	(1R,4S,6R)-6-({[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}methyl)-4-hydroxy-1-{[(15-methylhexadecanoyl)oxy]methyl}-4-oxido-7-oxo-3,5-dioxa-8-aza-4-phosphaheptacos-1-yl 15-methylhexadecanoate

EUP

EUP
Name:	4-amino-L-allothreonine
Formula:	C4 H10 N2 O3
SMILES:	NC(C(=O)O)C(O)CN
InChi:	InChI=1S/C4H10N2O3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,5-6H2,(H,8,9)/t2-,3-/m0/s1
Definition date:	2018-02-01
Last modified:	2024-09-27
Release date:	2018-04-18
Identifier:	4-amino-L-allothreonine

FI3

FI3
Name:	N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide
Formula:	C34 H38 Cl2 N8 O4
SMILES:	Clc1c(OC)cc(OC)c(Cl)c1NC(=O)N(c2ncnc(c2)Nc3ccc(cc3)N4CCN(C)CC4)Cc5ccc(NC(=O)CC)cc5
InChi:	InChI=1S/C34H38Cl2N8O4/c1-5-30(45)40-24-8-6-22(7-9-24)20-44(34(46)41-33-31(35)26(47-3)18-27(48-4)32(33)36)29-19-28(37-21-38-29)39-23-10-12-25(13-11-23)43-16-14-42(2)15-17-43/h6-13,18-19,21H,5,14-17,20H2,1-4H3,(H,40,45)(H,41,46)(H,37,38,39)
Definition date:	2014-09-02
Last modified:	2024-09-27
Release date:	2014-10-29
Identifier:	N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide

F2V

F2V
Name:	6-[(5~{R})-7-[3-chloranyl-4-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]-7-methyl-purine
Formula:	C20 H20 Cl F3 N6
SMILES:	Cn1cnc2ncnc(N3CC[C]4(CCN(C4)c5ccc(c(Cl)c5)C(F)(F)F)C3)c12
InChi:	InChI=1S/C20H20ClF3N6/c1-28-12-27-17-16(28)18(26-11-25-17)30-7-5-19(10-30)4-6-29(9-19)13-2-3-14(15(21)8-13)20(22,23)24/h2-3,8,11-12H,4-7,9-10H2,1H3/t19-/m1/s1
Definition date:	2023-07-18
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	6-[(5~{R})-7-[3-chloranyl-4-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]-7-methyl-purine

IRE

IRE
Name:	Gefitinib
Formula:	C22 H24 Cl F N4 O3
SMILES:	Fc1ccc(cc1Cl)Nc1ncnc2cc(OC)c(cc12)OCCCN1CCOCC1
InChi:	InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
Definition date:	2006-05-25
Last modified:	2024-03-19
Identifier:	N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine

YM9

YM9
Name:	(5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
Formula:	C15 H10 Cl F N2 O2
SMILES:	Fc1cc(c2cc3nc[NH]c3c(c2)C(=O)O)c(Cl)cc1C
InChi:	InChI=1S/C15H10ClFN2O2/c1-7-2-11(16)9(5-12(7)17)8-3-10(15(20)21)14-13(4-8)18-6-19-14/h2-6H,1H3,(H,18,19)(H,20,21)
Definition date:	2023-02-09
Last modified:	2024-02-16
Release date:	2024-02-21
Identifier:	(5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid

XB2

XB2
Name:	6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione
Formula:	C15 H19 N3 O2
SMILES:	CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2
InChi:	InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1
Definition date:	2023-10-26
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione

KJI

KJI
Name:	N-(4-methylpyridin-3-yl)-N~2~-(quinolin-4-yl)glycinamide
Formula:	C17 H16 N4 O
SMILES:	O=C(Nc1cnccc1C)CNc1ccnc2ccccc21
InChi:	InChI=1S/C17H16N4O/c1-12-6-8-18-10-16(12)21-17(22)11-20-15-7-9-19-14-5-3-2-4-13(14)15/h2-10H,11H2,1H3,(H,19,20)(H,21,22)
Definition date:	2023-08-14
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	N-(4-methylpyridin-3-yl)-N~2~-(quinolin-4-yl)glycinamide

XO9

XO9
Name:	1,3-benzothiazole-2(3H)-thione
Formula:	C7 H5 N S2
SMILES:	S=C1Nc2ccccc2S1
InChi:	InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
Synonyms:	2-mercaptobenzothiazole, thione tautomer
Definition date:	2022-12-02
Last modified:	2023-11-02
Release date:	2023-03-01
Identifier:	1,3-benzothiazole-2(3H)-thione

YM6

YM6
Name:	1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine
Formula:	C14 H16 N6 O
SMILES:	NC[CH]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23
InChi:	InChI=1S/C14H16N6O/c15-5-9-7-20(3-4-21-9)14-12-10-1-2-16-6-11(10)19-13(12)17-8-18-14/h1-2,6,8-9H,3-5,7,15H2,(H,17,18,19)/t9-/m1/s1
Definition date:	2011-06-06
Last modified:	2023-09-23
Identifier:	[(2~{R})-4-(4,6,8,11-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaen-3-yl)morpholin-2-yl]methanamine

1ME

1ME
Name:	(2S)-2-AMINO-3-METHYLSULFANYL-BUTANOIC ACID
Formula:	C5 H11 N O2 S
SMILES:	CS[CH](C)[CH](N)C(O)=O
InChi:	InChI=1S/C5H11NO2S/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4+/m0/s1
Definition date:	2011-01-24
Last modified:	2023-09-23
Identifier:	(2~{S})-2-azanyl-3-methylsulfanyl-butanoic acid

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