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9IM

9IM
Name:	1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide
Formula:	C25 H19 Cl F4 N2 O2
SMILES:	Fc1cc(F)cc(F)c1CNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C2(C)C
InChi:	InChI=1S/C25H19ClF4N2O2/c1-25(2)17-7-6-13(23(33)31-11-15-20(29)9-14(27)10-21(15)30)8-22(17)32(24(25)34)12-16-18(26)4-3-5-19(16)28/h3-10H,11-12H2,1-2H3,(H,31,33)
Definition date:	2021-10-18
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide

6WI

6WI
Name:	3-(guanosine-5'-diphospho)-D-glycerate
Formula:	C13 H19 N5 O14 P2
SMILES:	NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O)C(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C13H19N5O14P2/c14-13-16-9-6(10(22)17-13)15-3-18(9)11-8(21)7(20)5(31-11)2-30-34(27,28)32-33(25,26)29-1-4(19)12(23)24/h3-5,7-8,11,19-21H,1-2H2,(H,23,24)(H,25,26)(H,27,28)(H3,14,16,17,22)/t4-,5-,7-,8-,11-/m1/s1
Synonyms:	3GPPG
Definition date:	2021-08-04
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	(2~{R})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-oxidanyl-propanoic acid

VKH

VKH
Name:	(1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
Formula:	C7 H16 N O4
SMILES:	[NH3+][CH]1C[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:	InChI=1S/C7H15NO4/c8-4-1-5(10)7(12)6(11)3(4)2-9/h3-7,9-12H,1-2,8H2/p+1/t3-,4-,5+,6+,7+/m0/s1
Definition date:	2021-05-25
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	[(1~{S},2~{R},3~{R},4~{R},5~{R})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]azanium

VKN

VKN
Name:	(1R,2S,4S,5R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
Formula:	C7 H14 O6
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3-,4-,5+,6+,7+/m1/s1
Definition date:	2021-05-25
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	(1~{R},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol

8HL

8HL
Name:	2-heptyl-4,6-bis(oxidanyl)benzoic acid
Formula:	C14 H20 O4
SMILES:	CCCCCCCc1cc(O)cc(O)c1C(O)=O
InChi:	InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18/h8-9,15-16H,2-7H2,1H3,(H,17,18)
Definition date:	2021-12-14
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	2-heptyl-4,6-bis(oxidanyl)benzoic acid

8I6

8I6
Name:	2-nonyl-4,6-bis(oxidanyl)benzoic acid
Formula:	C16 H24 O4
SMILES:	CCCCCCCCCc1cc(O)cc(O)c1C(O)=O
InChi:	InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-12-10-13(17)11-14(18)15(12)16(19)20/h10-11,17-18H,2-9H2,1H3,(H,19,20)
Definition date:	2021-12-14
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	2-nonyl-4,6-bis(oxidanyl)benzoic acid

8I9

8I9
Name:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tridecanethioate
Formula:	C34 H60 N7 O17 P3 S
SMILES:	CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C34H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h21-23,27-29,33,44-45H,4-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t23-,27-,28-,29+,33-/m1/s1
Definition date:	2021-12-14
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tridecanethioate

8MH

8MH
Name:	3-[6-(2-azanylhydrazinyl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]-N-[2-(2-hexoxyethoxy)ethyl]propanamide
Formula:	C25 H35 N5 O5
SMILES:	CCCCCCOCCOCCNC(=O)CCN1C(=O)c2cccc3c(NNN)ccc(C1=O)c23
InChi:	InChI=1S/C25H35N5O5/c1-2-3-4-5-14-34-16-17-35-15-12-27-22(31)11-13-30-24(32)19-8-6-7-18-21(28-29-26)10-9-20(23(18)19)25(30)33/h6-10,28-29H,2-5,11-17,26H2,1H3,(H,27,31)
Definition date:	2021-12-21
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	3-[6-(2-azanylhydrazinyl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]-~{N}-[2-(2-hexoxyethoxy)ethyl]propanamide

8MS

8MS
Name:	(R)-[4-(2-azanylhydrazinyl)phenyl]-[2-[2-(2-hexoxyethoxy)ethoxy]ethylamino]methanol
Formula:	C19 H36 N4 O4
SMILES:	CCCCCCOCCOCCOCCN[CH](O)c1ccc(NNN)cc1
InChi:	InChI=1S/C19H36N4O4/c1-2-3-4-5-11-25-13-15-27-16-14-26-12-10-21-19(24)17-6-8-18(9-7-17)22-23-20/h6-9,19,21-24H,2-5,10-16,20H2,1H3/t19-/m1/s1
Definition date:	2021-12-21
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	(~{R})-[4-(2-azanylhydrazinyl)phenyl]-[2-[2-(2-hexoxyethoxy)ethoxy]ethylamino]methanol

08G

08G
Name:	1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-phenylethyl]urea
Formula:	C16 H17 N5 O2
SMILES:	C[CH](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccccc3
InChi:	InChI=1S/C16H17N5O2/c1-10(11-5-3-2-4-6-11)18-16(23)20-15-7-13-12(8-17-21-13)14(9-22)19-15/h2-8,10,22H,9H2,1H3,(H,17,21)(H2,18,19,20,23)/t10-/m0/s1
Definition date:	2021-06-01
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	1-[4-(hydroxymethyl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1~{S})-1-phenylethyl]urea

W99

W99
Name:	[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
Formula:	C18 H21 N3 O3 S
SMILES:	C[CH]1C[CH](C)CN(C1)C(=O)c2csc(Nc3ccc4OCOc4c3)n2
InChi:	InChI=1S/C18H21N3O3S/c1-11-5-12(2)8-21(7-11)17(22)14-9-25-18(20-14)19-13-3-4-15-16(6-13)24-10-23-15/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,19,20)/t11-,12+
Definition date:	2021-01-25
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3~{R},5~{S})-3,5-dimethylpiperidin-1-yl]methanone

WYV

WYV
Name:	myristoyl coenzyme A
Formula:	C35 H62 N7 O17 P3 S
SMILES:	n1c(c2c(nc1)n(cn2)C3C(C(C(COP(OP(OCC(C)(C)C(C(=O)NCCC(NCCSC(CCCCCCCCCCCCC)=O)=O)O)(=O)O)(O)=O)O3)OP(O)(O)=O)O)N
InChi:	InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1
Synonyms:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tetradecanethioate
Definition date:	2020-11-17
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	S-{(3R,5R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} tetradecanethioate (non-preferred name)

Y2D

Y2D
Name:	1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one
Formula:	C22 H20 F3 N5 O2
SMILES:	c1cc(C(F)(F)F)ccc1COC2C(CN(C2)C(C=C)=O)n3cc(nn3)c4cccnc4
InChi:	InChI=1S/C22H20F3N5O2/c1-2-21(31)29-12-19(30-11-18(27-28-30)16-4-3-9-26-10-16)20(13-29)32-14-15-5-7-17(8-6-15)22(23,24)25/h2-11,19-20H,1,12-14H2/t19-,20-/m1/s1
Synonyms:	1-[(3~{R},4~{R})-3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
Definition date:	2021-01-28
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one

YPC

YPC
Name:	S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine
Formula:	C50 H95 N O7 S
SMILES:	O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCC)C(=O)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC
InChi:	InChI=1S/C50H95NO7S/c1-4-7-10-13-16-19-22-24-26-29-31-34-37-40-48(53)57-42-45(58-49(54)41-38-35-32-28-21-18-15-12-9-6-3)43-59-44-46(50(55)56)51-47(52)39-36-33-30-27-25-23-20-17-14-11-8-5-2/h45-46H,4-44H2,1-3H3,(H,51,52)(H,55,56)/t45-,46+/m0/s1
Definition date:	2021-04-09
Last modified:	2022-01-28
Release date:	2021-08-11
Identifier:	S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine

YRJ

YRJ
Name:	3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium
Formula:	C18 H22 N4 O10 P
SMILES:	[O-][N+](=O)c1ccc(cc1)NC(=O)NCc1ccc[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O
InChi:	InChI=1S/C18H21N4O10P/c23-15-14(10-31-33(28,29)30)32-17(16(15)24)21-7-1-2-11(9-21)8-19-18(25)20-12-3-5-13(6-4-12)22(26)27/h1-7,9,14-17,23-24H,8,10H2,(H3-,19,20,25,28,29,30)/p+1/t14-,15-,16-,17-/m1/s1
Definition date:	2021-03-26
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium

HJO

HJO
Name:	N-[(1R,2R,3R,4S,5S)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2R,3R,4R)-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide
Formula:	C21 H41 N5 O8
SMILES:	CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[CH](O[CH]3O[CH](CN)CC[CH]3N)[CH](N)C[CH]2NC(C)=O
InChi:	InChI=1S/C21H41N5O8/c1-9(27)26-13-6-12(24)16(33-19-11(23)5-4-10(7-22)32-19)14(28)17(13)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11+,12-,13+,14+,15+,16-,17+,18+,19+,20+,21-/m0/s1
Definition date:	2021-01-15
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S})-4-[(2~{R},3~{R},6~{S})-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2~{R},3~{R},4~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide

ZF1

ZF1
Name:	7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
Formula:	C15 H10 O4
SMILES:	O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)cc3
InChi:	InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Definition date:	2012-12-18
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

HOU

HOU
Name:	2-[[3-[[5-(2-methyl-3-phenyl-phenyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]methylamino]ethanol
Formula:	C24 H24 N4 O2
SMILES:	Cc1c(cccc1c2oc(Nc3cccc(CNCCO)c3)nn2)c4ccccc4
InChi:	InChI=1S/C24H24N4O2/c1-17-21(19-8-3-2-4-9-19)11-6-12-22(17)23-27-28-24(30-23)26-20-10-5-7-18(15-20)16-25-13-14-29/h2-12,15,25,29H,13-14,16H2,1H3,(H,26,28)
Definition date:	2021-01-26
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	2-[[3-[[5-(2-methyl-3-phenyl-phenyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]methylamino]ethanol

HQ0

HQ0
Name:	1-but-3-enyl-5-methyl-imidazole-2-carboxylic acid
Formula:	C9 H12 N2 O2
SMILES:	Cc1cnc(n1CCC=C)C(O)=O
InChi:	InChI=1S/C9H12N2O2/c1-3-4-5-11-7(2)6-10-8(11)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13)
Definition date:	2021-01-26
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	1-but-3-enyl-5-methyl-imidazole-2-carboxylic acid

HQ3

HQ3
Name:	5-methyl-1-(phenylmethyl)imidazole-2-carboxylic acid
Formula:	C12 H12 N2 O2
SMILES:	Cc1cnc(n1Cc2ccccc2)C(O)=O
InChi:	InChI=1S/C12H12N2O2/c1-9-7-13-11(12(15)16)14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
Definition date:	2021-01-27
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	5-methyl-1-(phenylmethyl)imidazole-2-carboxylic acid

HQF

HQF
Name:	1-[(2-azanyl-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid
Formula:	C12 H10 N4 O2 S
SMILES:	Nc1sc2cc(Cn3ccnc3C(O)=O)ccc2n1
InChi:	InChI=1S/C12H10N4O2S/c13-12-15-8-2-1-7(5-9(8)19-12)6-16-4-3-14-10(16)11(17)18/h1-5H,6H2,(H2,13,15)(H,17,18)
Definition date:	2021-01-27
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	1-[(2-azanyl-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid

HQR

HQR
Name:	1-but-3-enyl-4-methyl-imidazole-2-carboxylic acid
Formula:	C9 H12 N2 O2
SMILES:	Cc1cn(CCC=C)c(n1)C(O)=O
InChi:	InChI=1S/C9H12N2O2/c1-3-4-5-11-6-7(2)10-8(11)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13)
Definition date:	2021-01-27
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	1-but-3-enyl-4-methyl-imidazole-2-carboxylic acid

HR0

HR0
Name:	5-hydroxy-2-methylpyrazolo[1,5-a]pyrido[3,2-e]pyrimidine-3-carbonitrile
Formula:	C11 H7 N5 O
SMILES:	Cc1nn2c3ncccc3c(O)nc2c1C#N
InChi:	InChI=1S/C11H7N5O/c1-6-8(5-12)10-14-11(17)7-3-2-4-13-9(7)16(10)15-6/h2-4H,1H3,(H,14,17)
Definition date:	2021-01-28
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	4-methyl-8-oxidanyl-2,3,7,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile

81X

81X
Name:	4-(aminomethyl)phthalazin-1(2H)-one
Formula:	C9 H9 N3 O
SMILES:	O=C1NN=C(CN)c2ccccc12
InChi:	InChI=1S/C9H9N3O/c10-5-8-6-3-1-2-4-7(6)9(13)12-11-8/h1-4H,5,10H2,(H,12,13)
Definition date:	2021-09-02
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	4-(aminomethyl)phthalazin-1(2H)-one

84W

84W
Name:	[7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium
Formula:	C13 H14 N5 O
SMILES:	Cn1cc(cn1)c1ccc2C(=O)NN=C(C[NH3+])c2c1
InChi:	InChI=1S/C13H13N5O/c1-18-7-9(6-15-18)8-2-3-10-11(4-8)12(5-14)16-17-13(10)19/h2-4,6-7H,5,14H2,1H3,(H,17,19)/p+1
Definition date:	2021-09-04
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	[7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium

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