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YDT

YDT
Name:	N-[(5-fluoranyl-1-benzofuran-4-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
Formula:	C22 H22 F N5 O4 S
SMILES:	Cn1c(C)c(cc1C(=O)NCc2c(F)ccc3occc23)[S](=O)(=O)N4CCc5[nH]ncc5C4
InChi:	InChI=1S/C22H22FN5O4S/c1-13-21(33(30,31)28-7-5-18-14(12-28)10-25-26-18)9-19(27(13)2)22(29)24-11-16-15-6-8-32-20(15)4-3-17(16)23/h3-4,6,8-10H,5,7,11-12H2,1-2H3,(H,24,29)(H,25,26)
Definition date:	2023-12-03
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	~{N}-[(5-fluoranyl-1-benzofuran-4-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide

X31

X31
Name:	1-{4-[{2-(azonan-1-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}(methyl)amino]piperidin-1-yl}ethan-1-one
Formula:	C33 H52 N6 O3
SMILES:	CC(=O)N1CCC(CC1)N(C)c1nc(nc2cc(OCCCN3CCCCC3)c(OC)cc21)N1CCCCCCCC1
InChi:	InChI=1S/C33H52N6O3/c1-26(40)38-21-14-27(15-22-38)36(2)32-28-24-30(41-3)31(42-23-13-18-37-16-9-8-10-17-37)25-29(28)34-33(35-32)39-19-11-6-4-5-7-12-20-39/h24-25,27H,4-23H2,1-3H3
Definition date:	2023-10-20
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	1-{4-[{2-(azonan-1-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}(methyl)amino]piperidin-1-yl}ethan-1-one

X3F

X3F
Name:	5-(1,4-oxazepan-4-yl)-6-propanoylpyridine-2-carbonitrile
Formula:	C14 H17 N3 O2
SMILES:	CCC(=O)c1nc(C#N)ccc1N1CCCOCC1
InChi:	InChI=1S/C14H17N3O2/c1-2-13(18)14-12(5-4-11(10-15)16-14)17-6-3-8-19-9-7-17/h4-5H,2-3,6-9H2,1H3
Definition date:	2023-10-20
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	5-(1,4-oxazepan-4-yl)-6-propanoylpyridine-2-carbonitrile

X3Q

X3Q
Name:	(7M)-7-[(4S)-imidazo[1,2-b]pyridazin-3-yl]-1-[(1R)-1-phenylethyl]-3-(piperazin-1-yl)pyrido[3,4-b]pyrazin-2(1H)-one
Formula:	C25 H24 N8 O
SMILES:	CC(c1ccccc1)N1c2cc(ncc2N=C(N2CCNCC2)C1=O)c1cnc2cccnn12
InChi:	InChI=1S/C25H24N8O/c1-17(18-6-3-2-4-7-18)32-21-14-19(22-16-28-23-8-5-9-29-33(22)23)27-15-20(21)30-24(25(32)34)31-12-10-26-11-13-31/h2-9,14-17,26H,10-13H2,1H3/t17-/m1/s1
Definition date:	2023-10-20
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(7M)-7-[(4S)-imidazo[1,2-b]pyridazin-3-yl]-1-[(1R)-1-phenylethyl]-3-(piperazin-1-yl)pyrido[3,4-b]pyrazin-2(1H)-one

XIQ

XIQ
Name:	2-(hydroxymethyl)-5-methoxy-3,6-bis(oxidanyl)pyran-4-one
Formula:	C7 H8 O6
SMILES:	COC1=C(O)OC(=C(O)C1=O)CO
InChi:	InChI=1S/C7H8O6/c1-12-6-5(10)4(9)3(2-8)13-7(6)11/h8-9,11H,2H2,1H3
Definition date:	2023-11-06
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	2-(hydroxymethyl)-5-methoxy-3,6-bis(oxidanyl)pyran-4-one

X4H

X4H
Name:	Narazaciclib
Formula:	C24 H27 N7 O
SMILES:	CN1CCN(CC1)c1ccc(Nc2nc3N(C4CCCC4)C(=O)C(C#N)=Cc3cn2)cc1
InChi:	InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)
Synonyms:	8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
Definition date:	2023-10-20
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile

X4N

X4N
Name:	(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C24 H36 F3 N5 O4
SMILES:	CC1(C)C2C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C24H36F3N5O4/c1-22(2,3)17(31-21(36)24(25,26)27)20(35)32-11-14-15(23(14,4)5)16(32)19(34)30-13(10-28)9-12-7-6-8-29-18(12)33/h10,12-17,28H,6-9,11H2,1-5H3,(H,29,33)(H,30,34)(H,31,36)/b28-10+/t12-,13-,14-,15-,16-,17+/m0/s1
Definition date:	2023-10-22
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

X4W

X4W
Name:	(6P)-6-[(4S)-imidazo[1,2-a]pyridin-3-yl]-4-[(1R)-1-phenylethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Formula:	C22 H18 N4 O2
SMILES:	CC(N1c2nc(ccc2OCC1=O)c1cnc2ccccn21)c1ccccc1
InChi:	InChI=1S/C22H18N4O2/c1-15(16-7-3-2-4-8-16)26-21(27)14-28-19-11-10-17(24-22(19)26)18-13-23-20-9-5-6-12-25(18)20/h2-13,15H,14H2,1H3/t15-/m1/s1
Definition date:	2023-10-23
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(6P)-6-[(4S)-imidazo[1,2-a]pyridin-3-yl]-4-[(1R)-1-phenylethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

X5N

X5N
Name:	(6P)-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-4-(piperidin-4-yl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Formula:	C19 H19 N5 O2
SMILES:	O=C1COc2ccc(nc2N1C1CCNCC1)c1cnc2ccccn21
InChi:	InChI=1S/C19H19N5O2/c25-18-12-26-16-5-4-14(15-11-21-17-3-1-2-10-23(15)17)22-19(16)24(18)13-6-8-20-9-7-13/h1-5,10-11,13,20H,6-9,12H2
Definition date:	2023-10-23
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(6P)-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-4-(piperidin-4-yl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

X7F

X7F
Name:	5,8-bis(oxidanyl)naphthalene-1,4-dione
Formula:	C10 H6 O4
SMILES:	Oc1ccc(O)c2C(=O)C=CC(=O)c12
InChi:	InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
Definition date:	2023-10-24
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	5,8-bis(oxidanyl)naphthalene-1,4-dione

WS8

WS8
Name:	(3,5-dimethoxyphenyl)boronic acid
Formula:	C8 H11 B O4
SMILES:	COc1cc(cc(OC)c1)B(O)O
InChi:	InChI=1S/C8H11BO4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5,10-11H,1-2H3
Definition date:	2023-10-11
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(3,5-dimethoxyphenyl)boronic acid

Z53

Z53
Name:	(6S,9aS)-6-[(2S)-butan-2-yl]-4,7-bis(oxidanylidene)-8-(phenanthren-9-ylmethyl)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
Formula:	C31 H35 F3 N4 O3
SMILES:	CC[CH](C)[CH]1N2[CH](CN(Cc3cc4ccccc4c5ccccc35)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F
InChi:	InChI=1S/C31H35F3N4O3/c1-3-20(2)28-29(40)36(18-22-17-21-9-4-5-10-23(21)25-12-7-6-11-24(22)25)19-26-37(16-13-27(39)38(26)28)30(41)35-15-8-14-31(32,33)34/h4-7,9-12,17,20,26,28H,3,8,13-16,18-19H2,1-2H3,(H,35,41)/t20-,26+,28-/m0/s1
Synonyms:	2-(4-(3-tert-butyl-5-(3-thiazol-2-ylureido)-1H-pyrazol-1-yl)phenyl)acetic acid
Definition date:	2023-02-10
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-4,7-bis(oxidanylidene)-8-(phenanthren-9-ylmethyl)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

WBW

WBW
Name:	(6S,9aS)-8-(anthracen-9-ylmethyl)-6-[(2S)-butan-2-yl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
Formula:	C31 H35 F3 N4 O3
SMILES:	CC[CH](C)[CH]1N2[CH](CN(Cc3c4ccccc4cc5ccccc35)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F
InChi:	InChI=1S/C31H35F3N4O3/c1-3-20(2)28-29(40)36(18-25-23-11-6-4-9-21(23)17-22-10-5-7-12-24(22)25)19-26-37(16-13-27(39)38(26)28)30(41)35-15-8-14-31(32,33)34/h4-7,9-12,17,20,26,28H,3,8,13-16,18-19H2,1-2H3,(H,35,41)/t20-,26+,28-/m0/s1
Definition date:	2023-02-10
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(6~{S},9~{a}~{S})-8-(anthracen-9-ylmethyl)-6-[(2~{S})-butan-2-yl]-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

WU3

WU3
Name:	(2S)-2-dodecylsulfanylpropanoic acid
Formula:	C15 H30 O2 S
SMILES:	CCCCCCCCCCCCS[CH](C)C(O)=O
InChi:	InChI=1S/C15H30O2S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14(2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m0/s1
Definition date:	2023-10-13
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(2~{S})-2-dodecylsulfanylpropanoic acid

WU8

WU8
Name:	3-dodecylsulfanyl-2,2-dimethyl-propanoic acid
Formula:	C17 H34 O2 S
SMILES:	CCCCCCCCCCCCSCC(C)(C)C(O)=O
InChi:	InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-15-17(2,3)16(18)19/h4-15H2,1-3H3,(H,18,19)
Definition date:	2023-10-13
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	3-dodecylsulfanyl-2,2-dimethyl-propanoic acid

PIJ

PIJ
Name:	[(2S)-1-hexadecanoyloxy-3-[hydroxy-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] heptadecanoate
Formula:	C42 H81 O13 P
SMILES:	O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C42H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37-,38-,39+,40+,41-,42-/m0/s1
Definition date:	2011-03-08
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(2S)-1-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl heptadecanoate

BZ2

BZ2
Name:	1-benzofuran-2-carboxylic acid
Formula:	C9 H6 O3
SMILES:	O=C(O)c2oc1ccccc1c2
InChi:	InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
Definition date:	2009-08-11
Last modified:	2024-10-18
Identifier:	1-benzofuran-2-carboxylic acid

6I5

6I5
Name:	[3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate
Formula:	C24 H24 N4 O5 S
SMILES:	CC[S](=O)(=O)Oc1ccc(OC)c(c1)c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
InChi:	InChI=1S/C24H24N4O5S/c1-5-34(30,31)33-18-6-7-22(32-4)19(10-18)21-14-27-23-20(21)9-16(13-26-23)15-8-17(12-25-11-15)24(29)28(2)3/h6-14H,5H2,1-4H3,(H,26,27)
Definition date:	2023-02-07
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	[3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate

A1AUE

A1AUE
Name:	2-(2-chloroethoxy)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzene-1-sulfonamide
Formula:	C14 H16 Cl N5 O5 S
SMILES:	Cc1nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)nc(OC)n1
InChi:	InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)
Definition date:	2024-06-05
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	2-(2-chloroethoxy)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzene-1-sulfonamide

A1AUH

A1AUH
Name:	2-(2-fluoroethoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide
Formula:	C15 H17 F N4 O5 S
SMILES:	O=C(Nc1nc(C)cc(OC)n1)NS(=O)(=O)c1ccccc1OCCF
InChi:	InChI=1S/C15H17FN4O5S/c1-10-9-13(24-2)18-14(17-10)19-15(21)20-26(22,23)12-6-4-3-5-11(12)25-8-7-16/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20,21)
Definition date:	2024-06-05
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	2-(2-fluoroethoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide

A1BC9

A1BC9
Name:	3-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)xanthen-9-yl]-4-(dimethylsulfamoylcarbamoyl)benzoic acid
Formula:	C27 H29 N4 O6 S
SMILES:	CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(=O)N[S](=O)(=O)N(C)C)C(O)=O)=[N](C)C)c1
InChi:	InChI=1S/C27H29N4O6S/c1-29(2)17-8-11-20-23(14-17)37-24-15-18(30(3)4)9-12-21(24)25(20)22-13-16(27(33)34)7-10-19(22)26(32)28-38(35,36)31(5)6/h7-15H,1-6H3,(H,28,32)(H,33,34)
Definition date:	2024-10-14
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	3-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)xanthen-9-yl]-4-(dimethylsulfamoylcarbamoyl)benzoic acid

A1BCT

A1BCT
Name:	1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one
Formula:	C16 H18 Cl N5 O2
SMILES:	O=C(CC)N1CCOCC1c1cc(cc(Cl)c1)c1ncnc(N)n1
InChi:	InChI=1S/C16H18ClN5O2/c1-2-14(23)22-3-4-24-8-13(22)10-5-11(7-12(17)6-10)15-19-9-20-16(18)21-15/h5-7,9,13H,2-4,8H2,1H3,(H2,18,19,20,21)
Definition date:	2024-10-04
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one

A1A2I

A1A2I
Name:	(2S)-2-(aminomethyl)-3-methylbutanoic acid
Formula:	C6 H13 N O2
SMILES:	CC(C)C(CN)C(=O)O
InChi:	InChI=1S/C6H13NO2/c1-4(2)5(3-7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
Definition date:	2024-08-18
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(2S)-2-(aminomethyl)-3-methylbutanoic acid

A1A2J

A1A2J
Name:	(2S,4S)-4-amino-1-benzoylpyrrolidine-2-carbaldehyde
Formula:	C12 H14 N2 O3
SMILES:	NC1CC(C(=O)O)N(C1)C(=O)c1ccccc1
InChi:	InChI=1S/C12H14N2O3/c13-9-6-10(12(16)17)14(7-9)11(15)8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,16,17)/t9-,10-/m0/s1
Definition date:	2024-08-18
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(4S)-4-amino-1-benzoyl-L-proline

A1A2K

A1A2K
Name:	3-[1-(carboxymethyl)-1H-1,2,3-triazol-4-yl]-D-alanine
Formula:	C7 H10 N4 O4
SMILES:	OC(=O)Cn1cc(CC(N)C(=O)O)nn1
InChi:	InChI=1S/C7H10N4O4/c8-5(7(14)15)1-4-2-11(10-9-4)3-6(12)13/h2,5H,1,3,8H2,(H,12,13)(H,14,15)/t5-/m1/s1
Definition date:	2024-08-18
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	3-[1-(carboxymethyl)-1H-1,2,3-triazol-4-yl]-D-alanine

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