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E4B

E4B
Name:	ethyl 4-hydroxybenzoate
Formula:	C9 H10 O3
SMILES:	O=C(OCC)c1ccc(O)cc1
InChi:	InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
Synonyms:	Ethyl p-hydroxybenzoate
Definition date:	2012-05-11
Last modified:	2021-03-01
Identifier:	ethyl 4-hydroxybenzoate

E4D

E4D
Name:	(2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL
Formula:	C27 H29 N O4 S
SMILES:	O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCCN3CCCCC3)cc4)cc(O)cc5
InChi:	InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
Synonyms:	COMPOUND 4-D
Definition date:	2004-03-10
Last modified:	2021-03-01
Identifier:	(2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

E4R

E4R
Name:	(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
Formula:	C23 H34 O4
SMILES:	C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[C]3(O)CC[C]4(O)c5cocc5
InChi:	InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1
Synonyms:	Rostafuroxin
Definition date:	2019-10-16
Last modified:	2021-03-01
Release date:	2020-09-02
Identifier:	(3~{S},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,14,17-triol

E6R

E6R
Name:	1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
Formula:	C22 H21 F3 N2 O4 S
SMILES:	Cc1c(cn(CCO)c1c2ccccc2C(F)(F)F)C(=O)Nc3ccc(cc3)[S](C)(=O)=O
InChi:	InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)
Synonyms:	esaxerenone
Definition date:	2019-11-06
Last modified:	2021-03-01
Release date:	2020-02-12
Identifier:	1-(2-hydroxyethyl)-4-methyl-~{N}-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

E7C

E7C
Name:	methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate
Formula:	C24 H24 O7
SMILES:	COC(=O)[C]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O
InChi:	InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m1/s1
Synonyms:	Butyrolactone I
Definition date:	2019-11-07
Last modified:	2021-03-01
Release date:	2020-09-16
Identifier:	methyl (2~{R})-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate

492

492
Name:	1-(2,2'-bithiophen-5-yl)methanamine
Formula:	C9 H9 N S2
SMILES:	s2c(c1sc(cc1)CN)ccc2
InChi:	InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
Synonyms:	(5-thiophen-2-ylthiophen-2-yl)methylamine
Definition date:	2009-01-20
Last modified:	2021-03-01
Identifier:	1-(2,2'-bithiophen-5-yl)methanamine

49X

49X
Name:	(1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol
Formula:	C39 H67 N O8
SMILES:	O=C(NC(/C=C/C1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCc2ccccc2
InChi:	InChI=1S/C39H67NO8/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-32(42)36(44)31(27-28-33-37(45)39(47)38(46)34(29-41)48-33)40-35(43)26-21-15-12-13-17-22-30-23-18-16-19-24-30/h16,18-19,23-24,27-28,31-34,36-39,41-42,44-47H,2-15,17,20-22,25-26,29H2,1H3,(H,40,43)/b28-27+/t31-,32+,33+,34+,36-,37-,38-,39+/m0/s1
Synonyms:	GCK152
Definition date:	2015-02-18
Last modified:	2021-03-01
Release date:	2015-05-27
Identifier:	(1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol

4AD

4AD
Name:	4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSPHATE
Formula:	C14 H21 N7 O9 P
SMILES:	O=C(N)CC(C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)[NH3+]
InChi:	InChI=1S/C14H20N7O9P/c15-5(1-7(16)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23-24H,1-2,15H2,(H2,16,22)(H,26,27)(H2,17,18,19)/p+1/t5-,6+,9+,10+,13+/m0/s1
Synonyms:	ASNAMP
Definition date:	2005-05-20
Last modified:	2021-03-01
Identifier:	5'-O-[(R)-{[(2S)-4-amino-2-ammonio-4-oxobutanoyl]oxy}(hydroxy)phosphoryl]adenosine

4AT

4AT
Name:	5-OXOHEXANOIC ACID
Formula:	C6 H10 O3
SMILES:	O=C(C)CCCC(=O)O
InChi:	InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
Synonyms:	4-ACETYLBUTYRIC ACID
Definition date:	2007-02-28
Last modified:	2021-03-01
Identifier:	5-oxohexanoic acid

4BQ

4BQ
Name:	(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid
Formula:	C18 H20 N2 O4
SMILES:	O=C(O)C(N)CCC(=O)Nc2ccc(OCc1ccccc1)cc2
InChi:	InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1
Synonyms:	N-[4-(phenylmethoxy)phenyl]-L-glutamine
Definition date:	2008-03-14
Last modified:	2021-03-01
Identifier:	N-[4-(benzyloxy)phenyl]-L-glutamine

4C0

4C0
Name:	3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine
Formula:	C19 H19 N3 O3
SMILES:	O=C(O)C(NC(=O)CCc1ccccc1)Cc3nc2ccccc2n3
InChi:	InChI=1S/C19H19N3O3/c23-18(11-10-13-6-2-1-3-7-13)22-16(19(24)25)12-17-20-14-8-4-5-9-15(14)21-17/h1-9,16H,10-12H2,(H,20,21)(H,22,23)(H,24,25)/t16-/m1/s1
Synonyms:	(R)-3-(1H-Benzoimidazol-2-yl)-2-(3-phenyl-propionylamino)-propionic acid
Definition date:	2009-10-22
Last modified:	2021-03-01
Identifier:	3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine

4CS

4CS
Name:	(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID
Formula:	C6 H10 N2 O2
SMILES:	O=C(O)C1N=C(NCC1)C
InChi:	InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
Synonyms:	ECTOINE
Definition date:	2007-06-15
Last modified:	2021-03-01
Identifier:	(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

4D8

4D8
Name:	(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
Formula:	C29 H46 O3
SMILES:	O=C(O)C1(C2CCC3=C(C2(CCC1O)C)CCC4(C)C(C(C)CCC=C(/C)C)CCC34)C
InChi:	InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1
Synonyms:	4alpha-carboxy-4beta-methyl-zymosterol
Definition date:	2015-01-29
Last modified:	2021-03-01
Release date:	2015-02-11
Identifier:	(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid

4DW

4DW
Name:	N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid
Formula:	C20 H19 N5 O6
SMILES:	c1(ccc(cc1)C(=O)NC(C(O)=O)[C@H]=[C@H]C(=O)O)CCc2c3c(nc2)NC(=NC3=O)N
InChi:	InChI=1S/C20H19N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,7-9,13H,3,6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/b8-7+/t13-/m0/s1
Synonyms:	pemetrexed
Definition date:	2015-03-05
Last modified:	2021-03-01
Release date:	2015-12-16
Identifier:	(2E,4S)-4-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}amino)pent-2-enedioic acid

4FE

4FE
Name:	(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
Formula:	C10 H10 O4
SMILES:	O=C(O)C=Cc1ccc(OC)c(O)c1
InChi:	InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
Synonyms:	3-(3-HYDROXY-4-METHOXYPHENYL)-2-PROPENOIC ACID
Definition date:	2008-02-25
Last modified:	2021-03-01
Identifier:	(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

4FZ

4FZ
Name:	4-formylbenzenecarboximidamide
Formula:	C8 H8 N2 O
SMILES:	NC(=N)c1ccc(C=O)cc1
InChi:	InChI=1S/C8H8N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-5H,(H3,9,10)
Synonyms:	4-formylbenzimidamide
Definition date:	2009-11-19
Last modified:	2021-03-01
Identifier:	4-methanoylbenzenecarboximidamide

4HX

4HX
Name:	(4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITHYL}AMINO)-L-PROLINAMIDE
Formula:	C11 H22 N8 O5
SMILES:	O=C(N)C1NCC(N(O)C(=O)C(N)CCCNC(=[N@H])N[N+]([O-])=O)C1
InChi:	InChI=1S/C11H22N8O5/c12-7(2-1-3-15-11(14)17-19(23)24)10(21)18(22)6-4-8(9(13)20)16-5-6/h6-8,16,22H,1-5,12H2,(H2,13,20)(H3,14,15,17)/t6-,7+,8+/m1/s1
Synonyms:	4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-PROLINE AMIDE
Definition date:	2006-08-07
Last modified:	2021-03-01
Identifier:	(4R)-4-{hydroxy[N~5~-(N-nitrocarbamimidoyl)-L-ornithyl]amino}-L-prolinamide

4JG

4JG
Name:	1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone
Formula:	C16 H14 N2 O S
SMILES:	O=C(c1sc(nc1C)Nc2ccc3c(c2)cccc3)C
InChi:	InChI=1S/C16H14N2OS/c1-10-15(11(2)19)20-16(17-10)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,1-2H3,(H,17,18)
Synonyms:	1-(4-methyl-2-(naphthalen-2-ylamino)thiazol-5-yl)ethanone
Definition date:	2013-03-11
Last modified:	2021-03-01
Release date:	2014-03-05
Identifier:	1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone

4M0

4M0
Name:	2-azanyl-4-methyl-benzoic acid
Formula:	C8 H9 N O2
SMILES:	O=C(O)c1ccc(cc1N)C
InChi:	InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
Synonyms:	4-methylanthranilate
Definition date:	2014-02-06
Last modified:	2021-03-01
Release date:	2014-04-23
Identifier:	2-amino-4-methylbenzoic acid

4M2

4M2
Name:	3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine
Formula:	C37 H50 N6 O14
SMILES:	c12ncnc(c1ncn2C6C(C(NC(C(=[C@H]c5ccc(OC4OC(=C(/COC3C(C(OC)C(C(O3)C)OC)O)OC)/C(O)C4O)cc5)C)=O)C(O6)CO)O)N(C)C
InChi:	InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/b17-12+,30-22-/t18-,21-,23-,25-,26+,27+,28+,29-,31-,35-,36+,37+/m1/s1
Synonyms:	A201A
Definition date:	2015-04-14
Last modified:	2021-03-01
Release date:	2015-06-03
Identifier:	3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine

4MU

4MU
Name:	7-hydroxy-4-methyl-2H-chromen-2-one
Formula:	C10 H8 O3
SMILES:	O=C2Oc1cc(O)ccc1C(=C2)C
InChi:	InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
Synonyms:	4-methylumbelliferone
Definition date:	2008-11-06
Last modified:	2021-03-01
Identifier:	7-hydroxy-4-methyl-2H-chromen-2-one

4MW

4MW
Name:	2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}butyl)acetamide
Formula:	C38 H37 Cl N8 O7 S
SMILES:	O=C(NCCCCNC(COc1cccc3c1C(N(C2C(NC(CC2)=O)=O)C3=O)=O)=O)CC4N=C(c6c(n5c4nnc5C)sc(c6C)C)c7ccc(cc7)Cl
InChi:	InChI=1S/C38H37ClN8O7S/c1-19-20(2)55-38-31(19)33(22-9-11-23(39)12-10-22)42-25(34-45-44-21(3)46(34)38)17-29(49)40-15-4-5-16-41-30(50)18-54-27-8-6-7-24-32(27)37(53)47(36(24)52)26-13-14-28(48)43-35(26)51/h6-12,25-26H,4-5,13-18H2,1-3H3,(H,40,49)(H,41,50)(H,43,48,51)/t25-,26-/m0/s1
Synonyms:	DB-2-190
Definition date:	2015-04-16
Last modified:	2021-03-01
Release date:	2015-11-18
Identifier:	2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}butyl)acetamide

4NS

4NS
Name:	4-nitrophenyl sulfate
Formula:	C6 H5 N O6 S
SMILES:	O=S(=O)(Oc1ccc(cc1)[N+]([O-])=O)O
InChi:	InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)
Synonyms:	4-nitrophenyl hydrogen sulfate
Definition date:	2009-02-03
Last modified:	2021-03-01
Identifier:	4-nitrophenyl hydrogen sulfate

4O1

4O1
Name:	N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide
Formula:	C25 H32 Cl N5 O5 S
SMILES:	Clc2ccc1cc(ccc1c2)S(=O)(=O)N(CC(=O)N)C3C(=O)N(CC3)C(C(=O)N4CCCN(C)CC4)C
InChi:	InChI=1S/C25H32ClN5O5S/c1-17(24(33)29-10-3-9-28(2)12-13-29)30-11-8-22(25(30)34)31(16-23(27)32)37(35,36)21-7-5-18-14-20(26)6-4-19(18)15-21/h4-7,14-15,17,22H,3,8-13,16H2,1-2H3,(H2,27,32)/t17-,22-/m0/s1
Synonyms:	GTC000401
Definition date:	2015-02-13
Last modified:	2021-03-01
Release date:	2015-09-30
Identifier:	N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide

EAD

EAD
Name:	{(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
Formula:	C29 H36 N8 O15 P2
SMILES:	CCc1cc(ccn1)C(=O)[CH]2C=CN(C=C2C(N)=O)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:	InChI=1S/C29H36N8O15P2/c1-2-14-7-13(3-5-32-14)20(38)15-4-6-36(8-16(15)26(31)43)28-23(41)21(39)17(50-28)9-48-53(44,45)52-54(46,47)49-10-18-22(40)24(42)29(51-18)37-12-35-19-25(30)33-11-34-27(19)37/h3-8,11-12,15,17-18,21-24,28-29,39-42H,2,9-10H2,1H3,(H2,31,43)(H,44,45)(H,46,47)(H2,30,33,34)/t15-,17+,18+,21+,22+,23+,24+,28+,29+/m0/s1
Synonyms:	2-ETHYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE
Definition date:	2006-06-14
Last modified:	2021-03-01
Identifier:	[[(2R,3S,4R,5R)-5-[(4S)-3-aminocarbonyl-4-(2-ethylpyridin-4-yl)carbonyl-4H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate

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