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8BH

8BH
Name:	5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C15 H10 N6
SMILES:	Nc1[nH]nc(C(=Cc2c[nH]c3ccccc23)C#N)c1C#N
InChi:	InChI=1S/C15H10N6/c16-6-9(14-12(7-17)15(18)21-20-14)5-10-8-19-13-4-2-1-3-11(10)13/h1-5,8,19H,(H3,18,20,21)/b9-5+
Synonyms:	Tyrphostin AG 1112
Definition date:	2022-03-04
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]-1~{H}-pyrazole-4-carbonitrile

O6O

O6O
Name:	(8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one
Formula:	C21 H19 N O5
SMILES:	O=C1C=C(Oc2c(cccc21)c1ccc2OCCOc2c1)N1CCOCC1
InChi:	InChI=1S/C21H19NO5/c23-17-13-20(22-6-8-24-9-7-22)27-21-15(2-1-3-16(17)21)14-4-5-18-19(12-14)26-11-10-25-18/h1-5,12-13H,6-11H2
Definition date:	2022-04-26
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one

O89

O89
Name:	4-[(~{E})-(3,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-~{N},~{N}-dimethyl-aniline
Formula:	C18 H20 N3 S
SMILES:	CN(C)c1ccc(cc1)C=Nc2sc3cc(C)ccc3[n+]2C
InChi:	InChI=1S/C18H20N3S/c1-13-5-10-16-17(11-13)22-18(21(16)4)19-12-14-6-8-15(9-7-14)20(2)3/h5-12H,1-4H3/q+1
Definition date:	2022-08-30
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	4-[(~{E})-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)iminomethyl]-~{N},~{N}-dimethyl-aniline

QC9

QC9
Name:	(2~{R},3~{S},4~{S})-2,3,4,6-tetrakis(oxidanyl)hexane-1-sulfonic acid
Formula:	C6 H14 O7 S
SMILES:	OCC[CH](O)[CH](O)[CH](O)C[S](O)(=O)=O
InChi:	InChI=1S/C6H14O7S/c7-2-1-4(8)6(10)5(9)3-14(11,12)13/h4-10H,1-3H2,(H,11,12,13)/t4-,5-,6-/m0/s1
Definition date:	2022-10-25
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(2~{R},3~{S},4~{S})-2,3,4,6-tetrakis(oxidanyl)hexane-1-sulfonic acid

PQU

PQU
Name:	(5S)-3-anilino-5-methyl-5-(6-phenoxypyridin-3-yl)-1,3-oxazolidine-2,4-dione
Formula:	C21 H17 N3 O4
SMILES:	CC1(OC(=O)N(Nc2ccccc2)C1=O)c1cnc(Oc2ccccc2)cc1
InChi:	InChI=1S/C21H17N3O4/c1-21(15-12-13-18(22-14-15)27-17-10-6-3-7-11-17)19(25)24(20(26)28-21)23-16-8-4-2-5-9-16/h2-14,23H,1H3/t21-/m0/s1
Definition date:	2021-12-22
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(5S)-3-anilino-5-methyl-5-(6-phenoxypyridin-3-yl)-1,3-oxazolidine-2,4-dione

QIH

QIH
Name:	1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone
Formula:	C27 H32 N6 O
SMILES:	CCN1CCN(CC1)c2ccc(Nc3cc(Nc4cccc5CCN(C(C)=O)c45)ccn3)cc2
InChi:	InChI=1S/C27H32N6O/c1-3-31-15-17-32(18-16-31)24-9-7-22(8-10-24)30-26-19-23(11-13-28-26)29-25-6-4-5-21-12-14-33(20(2)34)27(21)25/h4-11,13,19H,3,12,14-18H2,1-2H3,(H2,28,29,30)
Definition date:	2022-10-31
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone

R0C

R0C
Name:	(2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
Formula:	C19 H21 N7 O2 S
SMILES:	CO[CH](C(=O)Nc1sc(N[CH]2CCN(C2)c3cccnn3)nn1)c4ccccc4
InChi:	InChI=1S/C19H21N7O2S/c1-28-16(13-6-3-2-4-7-13)17(27)22-19-25-24-18(29-19)21-14-9-11-26(12-14)15-8-5-10-20-23-15/h2-8,10,14,16H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t14-,16+/m1/s1
Definition date:	2022-11-21
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

R90

R90
Name:	~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide
Formula:	C16 H18 N8 O S2
SMILES:	Nc1sc(nn1)N2CC[CH](C2)Nc3sc(NC(=O)Cc4ccccc4)nn3
InChi:	InChI=1S/C16H18N8OS2/c17-13-20-23-16(26-13)24-7-6-11(9-24)18-14-21-22-15(27-14)19-12(25)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,17,20)(H,18,21)(H,19,22,25)/t11-/m1/s1
Definition date:	2022-11-28
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide

LAO

LAO
Name:	2-O-phosphono-alpha-L-arabinopyranose
Formula:	C5 H11 O8 P
SMILES:	O=P(OC1C(O)C(O)COC1O)(O)O
InChi:	InChI=1S/C5H11O8P/c6-2-1-12-5(8)4(3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1
Synonyms:	2-O-phosphono-alpha-L-arabinose
Definition date:	2014-02-27
Last modified:	2023-01-10
Release date:	2015-08-19
Identifier:	2-O-phosphono-alpha-L-arabinopyranose

UEL

UEL
Name:	(7R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6,7-dihydro-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
Formula:	C9 H14 N5 O7 P
SMILES:	O=P(O)(O)OCC1OC(CC1O)n1nnc2c1N=CNC2O
InChi:	InChI=1S/C9H14N5O7P/c15-4-1-6(21-5(4)2-20-22(17,18)19)14-8-7(12-13-14)9(16)11-3-10-8/h3-6,9,15-16H,1-2H2,(H,10,11)(H2,17,18,19)/t4-,5+,6+,9+/m0/s1
Definition date:	2022-08-17
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	(7R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6,7-dihydro-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

XKR

XKR
Name:	N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide
Formula:	C18 H17 Cl F2 N4 O3 S
SMILES:	O=C(NC(CN)c1nc(CO)c(CO)s1)c1ccc([NH]1)c1cc(F)c(Cl)c(F)c1
InChi:	InChI=1S/C18H17ClF2N4O3S/c19-16-9(20)3-8(4-10(16)21)11-1-2-12(23-11)17(28)24-13(5-22)18-25-14(6-26)15(7-27)29-18/h1-4,13,23,26-27H,5-7,22H2,(H,24,28)/t13-/m0/s1
Synonyms:	NBD-14208
Definition date:	2022-11-28
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide

XKW

XKW
Name:	(5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide
Formula:	C17 H16 F3 N5 O2 S
SMILES:	O=C(NC(CN)c1ncc(CO)s1)c1ccc([NH]1)c1ccc(cn1)C(F)(F)F
InChi:	InChI=1S/C17H16F3N5O2S/c18-17(19,20)9-1-2-11(22-6-9)12-3-4-13(24-12)15(27)25-14(5-21)16-23-7-10(8-26)28-16/h1-4,6-7,14,24,26H,5,8,21H2,(H,25,27)/t14-/m0/s1
Definition date:	2022-11-28
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	(5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide

X8N

X8N
Name:	(2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid
Formula:	C19 H18 Cl N5 O4
SMILES:	O=C(Nc1nnn[NH]1)C(Cc1ccc(cc1)c1cccc(Cl)c1)OC(C)C(=O)O
InChi:	InChI=1S/C19H18ClN5O4/c1-11(18(27)28)29-16(17(26)21-19-22-24-25-23-19)9-12-5-7-13(8-6-12)14-3-2-4-15(20)10-14/h2-8,10-11,16H,9H2,1H3,(H,27,28)(H2,21,22,23,24,25,26)/t11-,16-/m0/s1
Definition date:	2022-11-07
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	(2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid

UY9

UY9
Name:	6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide
Formula:	C31 H28 F3 N7 O2
SMILES:	FC(F)(F)c1nn(C)cc1c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)c1ccnc2c1cc(CC)cc2C(=O)NC
InChi:	InChI=1S/C31H28F3N7O2/c1-4-18-11-23-26(5-7-37-27(23)24(12-18)29(42)35-2)41-9-6-20-21(25-16-39(3)38-28(25)31(32,33)34)13-19(14-22(20)30(41)43)15-40-10-8-36-17-40/h5,7-8,10-14,16-17H,4,6,9,15H2,1-3H3,(H,35,42)
Definition date:	2022-08-29
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide

XPZ

XPZ
Name:	(2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid
Formula:	C25 H41 N O3
SMILES:	CCCCCCCCCCCCCCCC(=O)N[CH](Cc1ccccc1)C(O)=O
InChi:	InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29)/t23-/m0/s1
Definition date:	2022-01-06
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	(2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid

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

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

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

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