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M0L

M0L
Name:	4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one
Formula:	C31 H30 Cl2 N4 O4
SMILES:	COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl)cc5
InChi:	InChI=1S/C31H30Cl2N4O4/c1-18(2)41-26-17-24(40-4)13-14-25(26)29-35-27(20-5-9-22(32)10-6-20)28(21-7-11-23(33)12-8-21)37(29)31(39)36-16-15-34-30(38)19(36)3/h5-14,17-18,27-28H,3,15-16H2,1-2,4H3,(H,34,38)/t27-,28+/m0/s1
Synonyms:	Nutlin-3a analogue
Definition date:	2022-07-20
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one

MVS

MVS
Name:	4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile
Formula:	C19 H17 N3 O3
SMILES:	COc1cc(cc(OC)c1OC)Nc1ccnc2cc(ccc12)C#N
InChi:	InChI=1S/C19H17N3O3/c1-23-17-9-13(10-18(24-2)19(17)25-3)22-15-6-7-21-16-8-12(11-20)4-5-14(15)16/h4-10H,1-3H3,(H,21,22)
Definition date:	2022-03-21
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	4-(3,4,5-trimethoxyanilino)quinoline-7-carbonitrile

3I4

3I4
Name:	(2S)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide
Formula:	C12 H18 N4 O6 S
SMILES:	NC(=O)[CH](CO)NC(=O)CNOCc1ccc(cc1)[S](N)(=O)=O
InChi:	InChI=1S/C12H18N4O6S/c13-12(19)10(6-17)16-11(18)5-15-22-7-8-1-3-9(4-2-8)23(14,20)21/h1-4,10,15,17H,5-7H2,(H2,13,19)(H,16,18)(H2,14,20,21)/t10-/m0/s1
Definition date:	2021-06-25
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(2~{S})-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide

NHA

NHA
Name:	C-DEHYDROXY-C-AMINO-ASPARAGINE
Formula:	C4 H9 N3 O2
SMILES:	NC(CC(N)=O)C(N)=O
InChi:	InChI=1S/C4H9N3O2/c5-2(4(7)9)1-3(6)8/h2H,1,5H2,(H2,6,8)(H2,7,9)
Definition date:	1999-07-08
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(2R)-2-aminobutanediamide

P8O

P8O
Name:	(1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
Formula:	C24 H22 F3 N7 S
SMILES:	N[CH]1c2ccccc2CC13CCN(CC3)c4[nH]c5nc(Sc6cccnc6C(F)(F)F)cnc5n4
InChi:	InChI=1S/C24H22F3N7S/c25-24(26,27)19-16(6-3-9-29-19)35-17-13-30-20-21(31-17)33-22(32-20)34-10-7-23(8-11-34)12-14-4-1-2-5-15(14)18(23)28/h1-6,9,13,18H,7-8,10-12,28H2,(H,30,31,32,33)/t18-/m1/s1
Definition date:	2022-10-03
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

81D

81D
Name:	(S)-3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)-ol
Formula:	C20 H24 B Cl N6 O10 P
SMILES:	NC[CH]1O[B-]2(O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45)c6c(OCCO)ccc(Cl)c16
InChi:	InChI=1S/C20H24BClN6O10P/c22-9-1-2-10(33-4-3-29)14-13(9)11(5-23)36-21(14)37-16-12(6-34-39(30,31)32)35-20(17(16)38-21)28-8-27-15-18(24)25-7-26-19(15)28/h1-2,7-8,11-12,16-17,20,29H,3-6,23H2,(H2,24,25,26)(H2,30,31,32)/q-1/t11-,12-,16-,17-,20-,21+/m1/s1
Synonyms:	[(1R,5S,6R,8R,9'S)-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-chloranyl-5'-(2-hydroxyethyloxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-6-yl]methyl dihydrogen phosphate
Definition date:	2021-09-21
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	[(1~{R},5~{S},6~{R},8~{R},9'~{S})-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-chloranyl-5'-(2-hydroxyethyloxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-6-yl]methyl dihydrogen phosphate

JHO

JHO
Name:	(2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol
Formula:	C18 H20 N6 O
SMILES:	CCc1nnc2ccc(N[CH](CO)Cc3c[nH]c4ccccc34)nn12
InChi:	InChI=1S/C18H20N6O/c1-2-17-21-22-18-8-7-16(23-24(17)18)20-13(11-25)9-12-10-19-15-6-4-3-5-14(12)15/h3-8,10,13,19,25H,2,9,11H2,1H3,(H,20,23)/t13-/m0/s1
Definition date:	2022-08-11
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(2~{S})-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1~{H}-indol-3-yl)propan-1-ol

JLX

JLX
Name:	N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Formula:	C16 H13 F3 N6
SMILES:	FC(F)(F)c1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12
InChi:	InChI=1S/C16H13F3N6/c17-16(18,19)15-23-22-14-6-5-13(24-25(14)15)20-8-7-10-9-21-12-4-2-1-3-11(10)12/h1-6,9,21H,7-8H2,(H,20,24)
Definition date:	2022-08-22
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

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

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

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