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A1BXS

A1BXS
Name:	1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
Formula:	C18 H23 N3 O2
SMILES:	NCC1CCN(C1)C(=O)Cc1cccc2c1nc(C)cc2CO
InChi:	InChI=1S/C18H23N3O2/c1-12-7-15(11-22)16-4-2-3-14(18(16)20-12)8-17(23)21-6-5-13(9-19)10-21/h2-4,7,13,22H,5-6,8-11,19H2,1H3/t13-/m0/s1
Definition date:	2025-02-20
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one

A1BXV

A1BXV
Name:	N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]-3-(piperidin-4-yl)propanamide
Formula:	C19 H25 N3 O2
SMILES:	Cc1nc2c(cccc2NC(=O)CCC2CCNCC2)c(CO)c1
InChi:	InChI=1S/C19H25N3O2/c1-13-11-15(12-23)16-3-2-4-17(19(16)21-13)22-18(24)6-5-14-7-9-20-10-8-14/h2-4,11,14,20,23H,5-10,12H2,1H3,(H,22,24)
Definition date:	2025-02-20
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]-3-(piperidin-4-yl)propanamide

ED6

ED6
Name:	6-deoxy-1-O-phosphono-beta-L-galactopyranose
Formula:	C6 H13 O8 P
SMILES:	OP(O)(OC1OC(C)C(O)C(O)C1O)=O
InChi:	InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6+/m0/s1
Definition date:	2019-12-11
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	6-deoxy-1-O-phosphono-beta-L-galactopyranose

A1L0Q

A1L0Q
Name:	(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[4-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
Formula:	C24 H19 Cl2 F5 N6 O4
SMILES:	Cc1nnc([CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)n1c5cc(Cl)ccc5C(F)(F)F
InChi:	InChI=1S/C24H19Cl2F5N6O4/c1-9-32-34-23(37(9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(27)18(26)14(28)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1
Definition date:	2024-04-18
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[4-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

A1L0R

A1L0R
Name:	5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-bromanyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]-4-[5-chloranyl-2-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazole-3-thione
Formula:	C24 H19 Br Cl F5 N6 O4 S
SMILES:	CN1N=C([CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(Br)c(F)c4F)N(C1=S)c5cc(Cl)ccc5C(F)(F)F
InChi:	InChI=1S/C24H19BrClF5N6O4S/c1-35-23(42)37(14-6-9(26)2-4-11(14)24(29,30)31)22(33-35)21-20(40)18(19(39)15(8-38)41-21)36-7-13(32-34-36)10-3-5-12(25)17(28)16(10)27/h2-7,15,18-21,38-40H,8H2,1H3/t15-,18+,19+,20-,21-/m1/s1
Definition date:	2024-04-18
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-bromanyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]-4-[5-chloranyl-2-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazole-3-thione

A1L54

A1L54
Name:	Coumarin 153
Formula:	C16 H14 F3 N O2
SMILES:	FC(F)(F)C1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34
InChi:	InChI=1S/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2
Synonyms:	6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),5,8-tetraen-4-one
Definition date:	2024-11-19
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),5,8-tetraen-4-one

WKO

WKO
Name:	2-O-acetyl-beta-D-xylopyranose
Formula:	C7 H12 O6
SMILES:	OC1OCC(O)C(O)C1OC(C)=O
InChi:	InChI=1S/C7H12O6/c1-3(8)13-6-5(10)4(9)2-12-7(6)11/h4-7,9-11H,2H2,1H3/t4-,5+,6-,7-/m1/s1
Definition date:	2023-10-06
Last modified:	2025-02-24
Release date:	2025-02-24
Identifier:	2-O-acetyl-beta-D-xylopyranose

WKT

WKT
Name:	3-O-acetyl-beta-D-xylopyranose
Formula:	C7 H12 O6
SMILES:	OC1C(OC(C)=O)C(O)COC1O
InChi:	InChI=1S/C7H12O6/c1-3(8)13-6-4(9)2-12-7(11)5(6)10/h4-7,9-11H,2H2,1H3/t4-,5-,6+,7-/m1/s1
Definition date:	2023-10-06
Last modified:	2025-02-24
Release date:	2025-02-24
Identifier:	3-O-acetyl-beta-D-xylopyranose

WL2

WL2
Name:	(1S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Formula:	C10 H14 O4
SMILES:	Oc1ccc(cc1OC)C(O)CCO
InChi:	InChI=1S/C10H14O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,8,11-13H,4-5H2,1H3/t8-/m0/s1
Definition date:	2023-10-06
Last modified:	2025-02-24
Release date:	2025-02-24
Identifier:	(1S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

WL8

WL8
Name:	(1R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Formula:	C10 H14 O4
SMILES:	Oc1ccc(cc1OC)C(O)CCO
InChi:	InChI=1S/C10H14O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,8,11-13H,4-5H2,1H3/t8-/m1/s1
Definition date:	2023-10-06
Last modified:	2025-02-24
Release date:	2025-02-24
Identifier:	(1R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

WLO

WLO
Name:	(1S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
Formula:	C11 H16 O5
SMILES:	COc1cc(cc(OC)c1O)C(O)CCO
InChi:	InChI=1S/C11H16O5/c1-15-9-5-7(8(13)3-4-12)6-10(16-2)11(9)14/h5-6,8,12-14H,3-4H2,1-2H3/t8-/m0/s1
Definition date:	2023-10-06
Last modified:	2025-02-24
Release date:	2025-02-24
Identifier:	(1S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol

XOT

XOT
Name:	(4aR,5aR)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole-3-carboxylic acid
Formula:	C8 H8 N2 O2
SMILES:	O=C(O)c1n[NH]c2C3CC3Cc21
InChi:	InChI=1S/C8H8N2O2/c11-8(12)7-5-2-3-1-4(3)6(5)9-10-7/h3-4H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1
Synonyms:	MK 1903
Definition date:	2023-11-06
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(4aR,5aR)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole-3-carboxylic acid

YFU

YFU
Name:	1-ethyl-8-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)carbonyl]-4-[2-oxidanylidene-2-[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one
Formula:	C32 H40 N4 O4
SMILES:	CCN1CCN(CC(=O)[CH]2Cc3ccccc3CN2)C(=O)c4ccc(cc14)C(=O)N5CCC6(CC5)CC(C6)OC
InChi:	InChI=1S/C32H40N4O4/c1-3-34-14-15-36(21-29(37)27-16-22-6-4-5-7-24(22)20-33-27)31(39)26-9-8-23(17-28(26)34)30(38)35-12-10-32(11-13-35)18-25(19-32)40-2/h4-9,17,25,27,33H,3,10-16,18-21H2,1-2H3/t27-/m0/s1
Definition date:	2023-11-30
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	1-ethyl-8-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)carbonyl]-4-[2-oxidanylidene-2-[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one

XI9

XI9
Name:	(3M,4aR,5aR)-3-(1H-tetrazol-5-yl)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole
Formula:	C8 H8 N6
SMILES:	[NH]1nc(c2nnn[NH]2)c2CC3CC3c12
InChi:	InChI=1S/C8H8N6/c1-3-2-5-6(4(1)3)9-10-7(5)8-11-13-14-12-8/h3-4H,1-2H2,(H,9,10)(H,11,12,13,14)/t3-,4-/m1/s1
Definition date:	2023-11-02
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(3M,4aR,5aR)-3-(1H-tetrazol-5-yl)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole

ZRN

ZRN
Name:	(2R,3S)-3-[(2S)-2-amino-4,4-diethyl-6-oxo-1,3-diazinan-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
Formula:	C29 H36 N4 O5
SMILES:	OC1Cc2ccccc2C1NC(=O)c1cc2c(cc1)OC(C)(COC)C2N1C(=N)NC(CC)(CC)CC1=O
InChi:	InChI=1S/C29H36N4O5/c1-5-29(6-2)15-23(35)33(27(30)32-29)25-20-13-18(11-12-22(20)38-28(25,3)16-37-4)26(36)31-24-19-10-8-7-9-17(19)14-21(24)34/h7-13,21,24-25,34H,5-6,14-16H2,1-4H3,(H2,30,32)(H,31,36)/t21-,24-,25+,28+/m1/s1
Definition date:	2023-03-24
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(2R,3S)-3-[(2Z)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide

A1AFF

A1AFF
Name:	(3S)-3-phenyl-1-[(2R)-thiolane-2-sulfonyl]pyrazolidine
Formula:	C13 H18 N2 O2 S2
SMILES:	O=S(=O)(N1CCC(N1)c1ccccc1)C1CCCS1
InChi:	InChI=1S/C13H18N2O2S2/c16-19(17,13-7-4-10-18-13)15-9-8-12(14-15)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-,13+/m0/s1
Definition date:	2024-02-23
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(3S)-3-phenyl-1-[(2R)-thiolane-2-sulfonyl]pyrazolidine

A1BG8

A1BG8
Name:	N-(1-methyl-1H-pyrazol-4-yl)-2-(2-methylpyrimidin-5-yl)benzamide
Formula:	C16 H15 N5 O
SMILES:	O=C(Nc1cn(C)nc1)c1ccccc1c1cnc(C)nc1
InChi:	InChI=1S/C16H15N5O/c1-11-17-7-12(8-18-11)14-5-3-4-6-15(14)16(22)20-13-9-19-21(2)10-13/h3-10H,1-2H3,(H,20,22)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	N-(1-methyl-1H-pyrazol-4-yl)-2-(2-methylpyrimidin-5-yl)benzamide

A1BG9

A1BG9
Name:	4-methyl-2-[(3S)-piperidin-3-yl]-N-(pyridin-2-yl)-1H-imidazole-5-carboxamide
Formula:	C15 H19 N5 O
SMILES:	Cc1nc([NH]c1C(=O)Nc1ccccn1)C1CCCNC1
InChi:	InChI=1S/C15H19N5O/c1-10-13(15(21)19-12-6-2-3-8-17-12)20-14(18-10)11-5-4-7-16-9-11/h2-3,6,8,11,16H,4-5,7,9H2,1H3,(H,18,20)(H,17,19,21)/t11-/m0/s1
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	4-methyl-2-[(3S)-piperidin-3-yl]-N-(pyridin-2-yl)-1H-imidazole-5-carboxamide

A1BGR

A1BGR
Name:	N-{3-chloro-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}-2-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
Formula:	C16 H18 Cl N3 O5
SMILES:	O=C(Nc1cc(cc(Cl)c1)C(=O)NC(C)(C)CO)C1=CC(=O)N(C)O1
InChi:	InChI=1S/C16H18ClN3O5/c1-16(2,8-21)19-14(23)9-4-10(17)6-11(5-9)18-15(24)12-7-13(22)20(3)25-12/h4-7,21H,8H2,1-3H3,(H,18,24)(H,19,23)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	N-{3-chloro-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}-2-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide

A1BGU

A1BGU
Name:	N-(1-methyl-1H-pyrazol-4-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide
Formula:	C15 H18 N6 O
SMILES:	O=C(Nc1cn(C)nc1)c1ccc2nc(NC(C)C)[NH]c2c1
InChi:	InChI=1S/C15H18N6O/c1-9(2)17-15-19-12-5-4-10(6-13(12)20-15)14(22)18-11-7-16-21(3)8-11/h4-9H,1-3H3,(H,18,22)(H2,17,19,20)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	N-(1-methyl-1H-pyrazol-4-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide

A1BGV

A1BGV
Name:	N-(5-carbamoyl-1H-pyrrol-3-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide
Formula:	C16 H18 N6 O2
SMILES:	NC(=O)c1cc(c[NH]1)NC(=O)c1ccc2nc(NC(C)C)[NH]c2c1
InChi:	InChI=1S/C16H18N6O2/c1-8(2)19-16-21-11-4-3-9(5-12(11)22-16)15(24)20-10-6-13(14(17)23)18-7-10/h3-8,18H,1-2H3,(H2,17,23)(H,20,24)(H2,19,21,22)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	N-(5-carbamoyl-1H-pyrrol-3-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide

A1BGY

A1BGY
Name:	5-cyclopropyl-1,2-dimethyl-N-(3-methylpyridin-4-yl)-1H-pyrrole-3-carboxamide
Formula:	C16 H19 N3 O
SMILES:	O=C(Nc1ccncc1C)c1cc(C2CC2)n(C)c1C
InChi:	InChI=1S/C16H19N3O/c1-10-9-17-7-6-14(10)18-16(20)13-8-15(12-4-5-12)19(3)11(13)2/h6-9,12H,4-5H2,1-3H3,(H,17,18,20)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	5-cyclopropyl-1,2-dimethyl-N-(3-methylpyridin-4-yl)-1H-pyrrole-3-carboxamide

A1BGZ

A1BGZ
Name:	(2M)-2-[2-(methoxymethyl)pyridin-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide
Formula:	C18 H18 N4 O2
SMILES:	O=C(Nc1cn(C)nc1)c1ccccc1c1ccnc(COC)c1
InChi:	InChI=1S/C18H18N4O2/c1-22-11-15(10-20-22)21-18(23)17-6-4-3-5-16(17)13-7-8-19-14(9-13)12-24-2/h3-11H,12H2,1-2H3,(H,21,23)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(2M)-2-[2-(methoxymethyl)pyridin-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide

A1BHA

A1BHA
Name:	4-methoxy-2-(piperazin-1-yl)-6-{[(pyrimidin-5-yl)oxy]methyl}pyrimidine
Formula:	C14 H18 N6 O2
SMILES:	COc1nc(nc(COc2cncnc2)c1)N1CCNCC1
InChi:	InChI=1S/C14H18N6O2/c1-21-13-6-11(9-22-12-7-16-10-17-8-12)18-14(19-13)20-4-2-15-3-5-20/h6-8,10,15H,2-5,9H2,1H3
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	4-methoxy-2-(piperazin-1-yl)-6-{[(pyrimidin-5-yl)oxy]methyl}pyrimidine

A1BHC

A1BHC
Name:	3-chloro-5-[({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
Formula:	C21 H28 Cl N3 O3
SMILES:	Clc1cc(cc(NCc2ccc(O)c(CN(C)C)c2)c1)C(=O)NC(C)(C)CO
InChi:	InChI=1S/C21H28ClN3O3/c1-21(2,13-26)24-20(28)15-8-17(22)10-18(9-15)23-11-14-5-6-19(27)16(7-14)12-25(3)4/h5-10,23,26-27H,11-13H2,1-4H3,(H,24,28)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	3-chloro-5-[({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

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