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QBU

QBU
Name:	N-(5-phenylpentyl)adenosine
Formula:	C21 H27 N5 O4
SMILES:	OCC1OC(n2cnc3c(NCCCCCc4ccccc4)ncnc32)C(O)C1O
InChi:	InChI=1S/C21H27N5O4/c27-11-15-17(28)18(29)21(30-15)26-13-25-16-19(23-12-24-20(16)26)22-10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,12-13,15,17-18,21,27-29H,2,5-6,9-11H2,(H,22,23,24)/t15-,17-,18-,21-/m1/s1
Definition date:	2022-06-06
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-(5-phenylpentyl)adenosine

R5K

R5K
Name:	N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide
Formula:	C26 H40 Cl N7 O3
SMILES:	Clc1ccc(cc1)NC(=O)C(=O)NC1CCC2(CCCCC2)N(C1)CCNC(=O)CCCCNC(=N)N
InChi:	InChI=1S/C26H40ClN7O3/c27-19-7-9-20(10-8-19)32-23(36)24(37)33-21-11-14-26(12-3-1-4-13-26)34(18-21)17-16-30-22(35)6-2-5-15-31-25(28)29/h7-10,21H,1-6,11-18H2,(H,30,35)(H,32,36)(H,33,37)(H4,28,29,31)/t21-/m1/s1
Definition date:	2022-06-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide

S9C

S9C
Name:	7-(6-fluoranylpyridin-3-yl)-5~{H}-pyrido[4,3-b]indole
Formula:	C16 H10 F N3
SMILES:	Fc1ccc(cn1)c2ccc3c([nH]c4ccncc34)c2
InChi:	InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H
Definition date:	2022-12-14
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	7-(6-fluoranylpyridin-3-yl)-5~{H}-pyrido[4,3-b]indole

SGU

SGU
Name:	(5S)-5-methyloxolane-2,2-diol
Formula:	C5 H10 O3
SMILES:	CC1CCC(O)(O)O1
InChi:	InChI=1S/C5H10O3/c1-4-2-3-5(6,7)8-4/h4,6-7H,2-3H2,1H3/t4-/m0/s1
Definition date:	2022-07-01
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	(5S)-5-methyloxolane-2,2-diol

SJ3

SJ3
Name:	(4R)-4-hydroxypentanoic acid
Formula:	C5 H10 O3
SMILES:	O=C(O)CCC(C)O
InChi:	InChI=1S/C5H10O3/c1-4(6)2-3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
Definition date:	2022-07-05
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	(4R)-4-hydroxypentanoic acid

SJI

SJI
Name:	N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide
Formula:	C24 H36 N4 O2
SMILES:	CCNC(=O)c1cc2nc(C)n(C3CCN(CC4(O)CCCCC4)CC3C)c2cc1
InChi:	InChI=1S/C24H36N4O2/c1-4-25-23(29)19-8-9-22-20(14-19)26-18(3)28(22)21-10-13-27(15-17(21)2)16-24(30)11-6-5-7-12-24/h8-9,14,17,21,30H,4-7,10-13,15-16H2,1-3H3,(H,25,29)/t17-,21-/m0/s1
Definition date:	2022-07-06
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide

T83

T83
Name:	7-hydroxy-6-methoxy-2H-1-benzopyran-2-one
Formula:	C10 H8 O4
SMILES:	COc1cc2C=CC(=O)Oc2cc1O
InChi:	InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
Definition date:	2022-07-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	7-hydroxy-6-methoxy-2H-1-benzopyran-2-one

T8Q

T8Q
Name:	N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine
Formula:	C23 H36 N6 O6
SMILES:	CC(C)(C)OC(=O)N1CCC(CC1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:	InChI=1S/C23H36N6O6/c1-23(2,3)35-22(33)28-9-6-14(7-10-28)5-4-8-24-19-16-20(26-12-25-19)29(13-27-16)21-18(32)17(31)15(11-30)34-21/h12-15,17-18,21,30-32H,4-11H2,1-3H3,(H,24,25,26)/t15-,17-,18-,21-/m1/s1
Definition date:	2022-07-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine

T96

T96
Name:	N-[(4-aminophenyl)methyl]adenosine
Formula:	C17 H20 N6 O4
SMILES:	Nc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:	InChI=1S/C17H20N6O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6,18H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1
Definition date:	2022-07-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[(4-aminophenyl)methyl]adenosine

T9I

T9I
Name:	N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine
Formula:	C19 H21 N5 O4
SMILES:	OCC1OC(n2cnc3c(NC4CCc5ccccc54)ncnc32)C(O)C1O
InChi:	InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13-,15-,16-,19-/m1/s1
Definition date:	2022-07-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine

T9R

T9R
Name:	N-[(4-hydroxyphenyl)methyl]adenosine
Formula:	C17 H19 N5 O5
SMILES:	Oc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:	InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
Definition date:	2022-07-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[(4-hydroxyphenyl)methyl]adenosine

TAI

TAI
Name:	N-[3-(4-aminophenyl)propyl]adenosine
Formula:	C19 H24 N6 O4
SMILES:	Nc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:	InChI=1S/C19H24N6O4/c20-12-5-3-11(4-6-12)2-1-7-21-17-14-18(23-9-22-17)25(10-24-14)19-16(28)15(27)13(8-26)29-19/h3-6,9-10,13,15-16,19,26-28H,1-2,7-8,20H2,(H,21,22,23)/t13-,15-,16-,19-/m1/s1
Definition date:	2022-07-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[3-(4-aminophenyl)propyl]adenosine

I2D

I2D
Name:	N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide
Formula:	C23 H19 Cl N4 O
SMILES:	Clc1cccc(c1)CN(c1ccc(cc1)c1c[NH]nc1)C(=O)Cc1cccnc1
InChi:	InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27)
Definition date:	2022-01-07
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide

I2N

I2N
Name:	N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide
Formula:	C27 H20 Cl F N4 O
SMILES:	Fc1cc(cc(Cl)c1)CN(c1ccc(cc1)c1c[NH]cn1)C(=O)Cc1cncc2ccccc21
InChi:	InChI=1S/C27H20ClFN4O/c28-22-9-18(10-23(29)12-22)16-33(24-7-5-19(6-8-24)26-15-31-17-32-26)27(34)11-21-14-30-13-20-3-1-2-4-25(20)21/h1-10,12-15,17H,11,16H2,(H,31,32)
Definition date:	2022-01-07
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide

IZU

IZU
Name:	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{S},6~{E},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid
Formula:	C32 H57 O8 P
SMILES:	C[CH](CCO[P](O)(=O)C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C32H57O8P/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-10-18-27(6)19-20-39-41(37,38)22-29-31(35)32(36)30(34)28(21-33)40-29/h11,13,15,17,27-36H,7-10,12,14,16,18-22H2,1-6H3,(H,37,38)/b24-13+,25-15-,26-17+/t27-,28+,29-,30+,31+,32-/m0/s1
Definition date:	2022-04-22
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{S},6~{E},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid

IZY

IZY
Name:	[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
Formula:	C31 H55 O9 P
SMILES:	C[CH](CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26-,27+,28+,29-,30-,31-/m0/s1
Definition date:	2022-04-22
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate

Q0X

Q0X
Name:	(Z)-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-1-[2,4,6-tris(oxidanyl)phenyl]prop-2-en-1-one
Formula:	C15 H12 O7
SMILES:	Oc1cc(O)c(c(O)c1)C(=O)C(O)=Cc2ccc(O)c(O)c2
InChi:	InChI=1S/C15H12O7/c16-8-5-11(19)14(12(20)6-8)15(22)13(21)4-7-1-2-9(17)10(18)3-7/h1-6,16-21H/b13-4-
Synonyms:	taxifolin chalcone
Definition date:	2022-10-06
Last modified:	2022-12-31
Release date:	2022-11-23
Identifier:	(~{Z})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-1-[2,4,6-tris(oxidanyl)phenyl]prop-2-en-1-one

AEI

AEI
Name:	THREONINE-ASPARTIC ESTER
Formula:	C8 H14 N2 O6
SMILES:	NC(C(=O)O)C(C)OC(=O)CC(N)C(=O)O
InChi:	InChI=1S/C8H14N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-4,6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,6+/m1/s1
Definition date:	1999-07-08
Last modified:	2022-12-31
Identifier:	(2S)-2-amino-4-{[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy}-4-oxobutanoic acid (non-preferred name)

4R6

4R6
Name:	~{N}-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
Formula:	C19 H17 Cl N2 O3
SMILES:	Cc1onc(C)c1COc2ccccc2C(=O)Nc3cccc(Cl)c3
InChi:	InChI=1S/C19H17ClN2O3/c1-12-17(13(2)25-22-12)11-24-18-9-4-3-8-16(18)19(23)21-15-7-5-6-14(20)10-15/h3-10H,11H2,1-2H3,(H,21,23)
Definition date:	2022-02-02
Last modified:	2022-12-30
Release date:	2023-01-04
Identifier:	~{N}-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide

4ZI

4ZI
Name:	2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(3-methoxyphenyl)benzamide
Formula:	C20 H20 N2 O4
SMILES:	COc1cccc(NC(=O)c2ccccc2OCc3c(C)onc3C)c1
InChi:	InChI=1S/C20H20N2O4/c1-13-18(14(2)26-22-13)12-25-19-10-5-4-9-17(19)20(23)21-15-7-6-8-16(11-15)24-3/h4-11H,12H2,1-3H3,(H,21,23)
Definition date:	2022-02-02
Last modified:	2022-12-30
Release date:	2023-01-04
Identifier:	2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(3-methoxyphenyl)benzamide

QDB

QDB
Name:	4-benzoylbenzoic acid
Formula:	C14 H10 O3
SMILES:	OC(=O)c1ccc(cc1)C(=O)c1ccccc1
InChi:	InChI=1S/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17)
Definition date:	2022-06-07
Last modified:	2022-12-30
Release date:	2023-01-04
Identifier:	4-benzoylbenzoic acid

4IV

4IV
Name:	2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(2-methoxyphenyl)benzamide
Formula:	C20 H20 N2 O4
SMILES:	COc1ccccc1NC(=O)c2ccccc2OCc3c(C)onc3C
InChi:	InChI=1S/C20H20N2O4/c1-13-16(14(2)26-22-13)12-25-18-10-6-4-8-15(18)20(23)21-17-9-5-7-11-19(17)24-3/h4-11H,12H2,1-3H3,(H,21,23)
Definition date:	2022-02-02
Last modified:	2022-12-30
Release date:	2023-01-04
Identifier:	2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(2-methoxyphenyl)benzamide

R4I

R4I
Name:	(8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
Formula:	C29 H30 N4 O2
SMILES:	CCC[CH]1CN(CC(=O)N2CCc3ccccc23)CC4=C1NC(=O)C(=C4c5ccc(C)cc5)C#N
InChi:	InChI=1S/C29H30N4O2/c1-3-6-22-16-32(18-26(34)33-14-13-20-7-4-5-8-25(20)33)17-24-27(21-11-9-19(2)10-12-21)23(15-30)29(35)31-28(22)24/h4-5,7-12,22H,3,6,13-14,16-18H2,1-2H3,(H,31,35)/t22-/m0/s1
Definition date:	2022-11-23
Last modified:	2022-12-29
Release date:	2022-12-28
Identifier:	(8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

WVE

WVE
Name:	(3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
Formula:	C18 H19 Cl N2 O3 S
SMILES:	NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1Cl
InChi:	InChI=1S/C18H19ClN2O3S/c19-16-8-10(22)4-6-14(16)18-13-3-1-2-12(13)15-9-11(25(20,23)24)5-7-17(15)21-18/h4-9,12-13,18,21-22H,1-3H2,(H2,20,23,24)/t12-,13+,18-/m1/s1
Definition date:	2022-10-21
Last modified:	2022-12-23
Release date:	2022-12-28
Identifier:	(3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide

WVR

WVR
Name:	(3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
Formula:	C18 H20 N2 O3 S
SMILES:	NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1
InChi:	InChI=1S/C18H20N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,14-15,18,20-21H,1-3H2,(H2,19,22,23)/t14-,15+,18+/m0/s1
Definition date:	2022-10-21
Last modified:	2022-12-23
Release date:	2022-12-28
Identifier:	(3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide

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