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D7F

D7F
Name:	6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
Formula:	C23 H26 N2 O4
SMILES:	CCN(CC)CCOc1ccc2Oc3c(OC)ccc4C(=O)N(C)C(=Cc2c1)c34
InChi:	InChI=1S/C23H26N2O4/c1-5-25(6-2)11-12-28-16-7-9-19-15(13-16)14-18-21-17(23(26)24(18)3)8-10-20(27-4)22(21)29-19/h7-10,13-14H,5-6,11-12H2,1-4H3
Definition date:	2019-07-12
Last modified:	2020-07-03
Release date:	2020-07-08

D7L

D7L
Name:	6-hydroxy-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one
Formula:	C17 H13 N O4
SMILES:	COc1ccc2C(=O)N(C)C3=Cc4cc(O)ccc4Oc1c23
InChi:	InChI=1S/C17H13NO4/c1-18-12-8-9-7-10(19)3-5-13(9)22-16-14(21-2)6-4-11(15(12)16)17(18)20/h3-8,19H,1-2H3
Definition date:	2019-07-12
Last modified:	2020-07-03
Release date:	2020-07-08

D7R

D7R
Name:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
Formula:	C20 H16 F2 N4 O4 S
SMILES:	Cc1cc(n2C=NNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F
InChi:	InChI=1S/C20H16F2N4O4S/c1-11-5-16(26-10-24-25-19(27)18(11)26)14-6-12(9-31(2,28)29)8-23-20(14)30-17-4-3-13(21)7-15(17)22/h3-8,10H,9H2,1-2H3,(H,25,27)
Definition date:	2019-07-12
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2~{H}-pyrrolo[1,2-d][1,2,4]triazin-1-one

D7U

D7U
Name:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
Formula:	C21 H17 F2 N3 O4 S
SMILES:	Cc1cc(n2C=CNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F
InChi:	InChI=1S/C21H17F2N3O4S/c1-12-7-17(26-6-5-24-20(27)19(12)26)15-8-13(11-31(2,28)29)10-25-21(15)30-18-4-3-14(22)9-16(18)23/h3-10H,11H2,1-2H3,(H,24,27)
Definition date:	2019-07-12
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2~{H}-pyrrolo[1,2-a]pyrazin-1-one

D7X

D7X
Name:	N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide
Formula:	C21 H19 N3 O4 S
SMILES:	Cc1cc(n2C=CNC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4
InChi:	InChI=1S/C21H19N3O4S/c1-14-12-18(24-11-10-22-21(25)20(14)24)17-13-15(23-29(2,26)27)8-9-19(17)28-16-6-4-3-5-7-16/h3-13,23H,1-2H3,(H,22,25)
Definition date:	2019-07-16
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	~{N}-[3-(8-methyl-1-oxidanylidene-2~{H}-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide

D89

D89
Name:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one
Formula:	C22 H19 F2 N3 O4 S
SMILES:	CC[S](=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)c3cc(C)c4n3CC=NC4=O
InChi:	InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-6,8-11H,3,7,12H2,1-2H3
Definition date:	2019-07-16
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4~{H}-pyrrolo[1,2-a]pyrazin-1-one

D9C

D9C
Name:	4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
Formula:	C20 H19 N O5
SMILES:	CCOc1c(OC)ccc2C=C3N(C)C(=O)c4ccc(OC)c(Oc12)c34
InChi:	InChI=1S/C20H19NO5/c1-5-25-19-15(24-4)8-6-11-10-13-16-12(20(22)21(13)2)7-9-14(23-3)18(16)26-17(11)19/h6-10H,5H2,1-4H3
Definition date:	2019-07-24
Last modified:	2020-07-03
Release date:	2020-07-08

TNR

TNR
Name:	O-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL)-L-SERINE
Formula:	C11 H20 N2 O8
SMILES:	O=C(O)C(N)COC1OC(C(O)C(O)C1NC(=O)C)CO
InChi:	InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1
Definition date:	2002-11-15
Last modified:	2020-07-03
Identifier:	(2S)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminopropanoic acid (non-preferred name)

BWB

BWB
Name:	(2~{S})-2-azanyl-3-[(2~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propanoic acid
Formula:	C8 H15 N O7
SMILES:	N[CH](COC1OCC(O)C(O)C1O)C(O)=O
InChi:	InChI=1S/C8H15NO7/c9-3(7(13)14)1-15-8-6(12)5(11)4(10)2-16-8/h3-6,8,10-12H,1-2,9H2,(H,13,14)/t3-,4?,5?,6?,8?/m0/s1
Definition date:	2017-10-20
Last modified:	2020-07-03
Release date:	2018-10-31
Identifier:	(2~{S})-2-azanyl-3-[(2~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propanoic acid

UCV

UCV
Name:	1-[(2~{S})-2-azanyl-3-methyl-butyl]urea
Formula:	C6 H15 N3 O
SMILES:	CC(C)[CH](N)CNC(N)=O
InChi:	InChI=1S/C6H15N3O/c1-4(2)5(7)3-9-6(8)10/h4-5H,3,7H2,1-2H3,(H3,8,9,10)/t5-/m1/s1
Definition date:	2018-08-22
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	1-[(2~{S})-2-azanyl-3-methyl-butyl]urea

V0V

V0V
Name:	(3S,5R,9R,19E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,19-tetrahydroxy-8,8,20-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-19-en-21-oic acid 3,5-dioxide (non-preferred name)
Formula:	C25 H40 N7 O19 P3 S
SMILES:	c3n(C1OC(C(C1O)OP(O)(O)=O)COP(O)(=O)OP(O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS/C(O)=C(/C(O)=O)C)=O)c2ncnc(c2n3)N
InChi:	InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-11,13,16-18,22,34-35,39H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/b24-12+/t13-,16-,17-,18+,22-/m1/s1
Definition date:	2020-06-11
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(3S,5R,9R,19E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,19-tetrahydroxy-8,8,20-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-19-en-21-oic acid 3,5-dioxide (non-preferred name)

V34

V34
Name:	ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula:	C27 H36 N4 O6
SMILES:	CCOC(=O)[C@H]=[C@H]C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c3cc2c(OC)cccc2n3
InChi:	InChI=1S/C27H36N4O6/c1-5-37-24(32)10-9-18(14-17-11-12-28-25(17)33)29-26(34)21(13-16(2)3)31-27(35)22-15-19-20(30-22)7-6-8-23(19)36-4/h6-10,15-18,21,30H,5,11-14H2,1-4H3,(H,28,33)(H,29,34)(H,31,35)/b10-9+/t17-,18+,21-/m0/s1
Definition date:	2020-06-19
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

V3D

V3D
Name:	(3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate
Formula:	C32 H35 N5 O7
SMILES:	COc1cccc2c1cc(n2)C(NC(C(=O)NC(C(=O)COC(c3ccccc3C#N)=O)CC4CCNC4=O)CC(C)C)=O
InChi:	InChI=1S/C32H35N5O7/c1-18(2)13-25(37-31(41)26-15-22-23(35-26)9-6-10-28(22)43-3)30(40)36-24(14-19-11-12-34-29(19)39)27(38)17-44-32(42)21-8-5-4-7-20(21)16-33/h4-10,15,18-19,24-25,35H,11-14,17H2,1-3H3,(H,34,39)(H,36,40)(H,37,41)/t19-,24-,25-/m0/s1
Definition date:	2020-06-19
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate

58A

58A
Name:	5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
Formula:	C48 H85 N3 O15 P2
SMILES:	O=C1N(C=CC(=N1)N)C2OC(C(C2O)O)COP(=O)(O)OP(O)(OCC(COC(CCCCCCCC=CCCCCCCCC)=O)OC(CCCCCCCC=[C@H]CCCCCCCC)=O)=O
InChi:	InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h17-20,35-36,40-41,45-47,54-55H,3-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b19-17+,20-18+/t40-,41-,45-,46-,47-/m1/s1
Synonyms:	cytidinediphosphate-dioleoylglycerol
Definition date:	2015-08-19
Last modified:	2020-07-02
Release date:	2015-11-04
Identifier:	5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine

GXV

GXV
Name:	L-glyceraldehyde
Formula:	C3 H6 O3
SMILES:	OCC(O)C=O
InChi:	InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1
Synonyms:	Glyceraldehyde
Definition date:	2014-03-18
Last modified:	2020-06-29
Release date:	2014-12-03
Identifier:	(2S)-2,3-dihydroxypropanal

3GR

3GR
Name:	D-Glyceraldehyde
Formula:	C3 H6 O3
SMILES:	C(O)C(O)C=O
InChi:	InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1
Synonyms:	GLYCERALDEHYDE
Definition date:	2004-07-19
Last modified:	2020-06-29
Identifier:	(2R)-2,3-dihydroxypropanal

2HA

2HA
Name:	Dihydroxyacetone
Formula:	C3 H6 O3
SMILES:	O=C(CO)CO
InChi:	InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
Definition date:	2003-07-15
Last modified:	2020-06-29
Identifier:	1,3-dihydroxypropan-2-one

ZH2

ZH2
Name:	4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
Formula:	C21 H19 N3 O4
SMILES:	c2c(C(NC(C(O)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2
InChi:	InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1
Definition date:	2010-12-06
Last modified:	2020-06-27
Release date:	2015-09-23
Identifier:	4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

5QT

5QT
Name:	2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,4-triazin-6-yl)amino]ethanoate
Formula:	C10 H16 N4 O3 S
SMILES:	CC(C)(C)COC(=O)CNC1=NNC(=O)NC1=S
InChi:	InChI=1S/C10H16N4O3S/c1-10(2,3)5-17-6(15)4-11-7-8(18)12-9(16)14-13-7/h4-5H2,1-3H3,(H,11,13)(H2,12,14,16,18)
Definition date:	2015-11-11
Last modified:	2020-06-27
Release date:	2016-04-20
Identifier:	2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,4-triazin-6-yl)amino]ethanoate

JR9

JR9
Name:	N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine
Formula:	C21 H18 Br N5 O2
SMILES:	Brc1c(cc2OCOc2c1)Cc4nc5c(nccn5c4NCc3ccccc3)N
InChi:	InChI=1S/C21H18BrN5O2/c22-15-10-18-17(28-12-29-18)9-14(15)8-16-20(25-11-13-4-2-1-3-5-13)27-7-6-24-19(23)21(27)26-16/h1-7,9-10,25H,8,11-12H2,(H2,23,24)
Definition date:	2014-08-26
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine

33C

33C
Name:	4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
Formula:	C25 H21 N3 O3
SMILES:	O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O)C6C4CC(CC4)C6C5=O
InChi:	InChI=1S/C25H21N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-5,8-12,16-17,20-21H,6-7,13H2,(H,27,29)/t16-,17+,20-,21+
Definition date:	2014-06-06
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide

3GJ

3GJ
Name:	N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide
Formula:	C19 H17 Cl2 N3 O4
SMILES:	Clc1cncc(Cl)c1NC(=O)c3cc(OCc2onc(c2)CC)c(OC)cc3
InChi:	InChI=1S/C19H17Cl2N3O4/c1-3-12-7-13(28-24-12)10-27-17-6-11(4-5-16(17)26-2)19(25)23-18-14(20)8-22-9-15(18)21/h4-9H,3,10H2,1-2H3,(H,22,23,25)
Definition date:	2014-08-15
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide

3KO

3KO
Name:	(2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one
Formula:	C24 H40 N4 O2
SMILES:	O=C(N3CCC(CC1(C(=O)N(C(=[N@H])N1)C)CCC2CCCCC2)C3)CC4CCCC4
InChi:	InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1
Definition date:	2014-09-05
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	(2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one

3KU

3KU
Name:	N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide
Formula:	C25 H37 N5 O2
SMILES:	O=C1N(C(=[N@H])NC1(CC3CCCC(NC(=O)c2ccncc2)C3)CCC4CCCCC4)C
InChi:	InChI=1S/C25H37N5O2/c1-30-23(32)25(29-24(30)26,13-10-18-6-3-2-4-7-18)17-19-8-5-9-21(16-19)28-22(31)20-11-14-27-15-12-20/h11-12,14-15,18-19,21H,2-10,13,16-17H2,1H3,(H2,26,29)(H,28,31)/t19-,21+,25+/m0/s1
Definition date:	2014-09-08
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide

3KW

3KW
Name:	(2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one
Formula:	C28 H39 N5 O
SMILES:	O=C1N(C(=[N@H])NC1(CC4CCCC(Nc2nc3c(cc2)cccc3)C4)CCC5CCCCC5)C
InChi:	InChI=1S/C28H39N5O/c1-33-26(34)28(32-27(33)29,17-16-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)30-25-15-14-22-11-5-6-13-24(22)31-25/h5-6,11,13-15,20-21,23H,2-4,7-10,12,16-19H2,1H3,(H2,29,32)(H,30,31)/t21-,23+,28+/m0/s1
Definition date:	2014-09-08
Last modified:	2020-06-27
Release date:	2014-11-05
Identifier:	(2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one

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