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OHF

OHF
Name:	2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde
Formula:	C20 H22 N2 O6
SMILES:	O=C(N1CCOCC1COc1cccc(O)c1C=O)c1cccnc1CCO
InChi:	InChI=1S/C20H22N2O6/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2/t14-/m0/s1
Definition date:	2022-05-02
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde

NDK

NDK
Name:	6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile
Formula:	C19 H21 F N6 O
SMILES:	O=C(Cc1cc(F)c(nc1)C(C)C)N1CCN(CC1)c1ccc(C#N)nn1
InChi:	InChI=1S/C19H21FN6O/c1-13(2)19-16(20)9-14(12-22-19)10-18(27)26-7-5-25(6-8-26)17-4-3-15(11-21)23-24-17/h3-4,9,12-13H,5-8,10H2,1-2H3
Definition date:	2022-04-01
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile

OM0

OM0
Name:	(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
Formula:	C7 H11 Br O5
SMILES:	OC1C(CO)=C(Br)C(O)C(O)C1O
InChi:	InChI=1S/C7H11BrO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1
Synonyms:	C5a-bromo-valienide
Definition date:	2022-05-12
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

OML

OML
Name:	(1R,2S,3R,4R)-5-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
Formula:	C7 H11 F O5
SMILES:	OC1C(CO)=C(F)C(O)C(O)C1O
InChi:	InChI=1S/C7H11FO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1
Synonyms:	C5a-fluoro-valienide
Definition date:	2022-05-12
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	(1R,2S,3R,4R)-5-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

OW6

OW6
Name:	6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
Formula:	C29 H23 Cl N2 O6
SMILES:	O=C(OC)C(Cc1ccc(O)cc1)NC(=O)c1cc(c2cc(ccc2n1)/C=C/c1ccc(Cl)cc1)C(=O)O
InChi:	InChI=1S/C29H23ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h2-14,16,26,33H,15H2,1H3,(H,32,34)(H,35,36)/b3-2+/t26-/m1/s1
Definition date:	2022-05-18
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid

E45

E45
Name:	3-propan-2-yl-1,2,4-thiadiazol-5-amine
Formula:	C5 H9 N3 S
SMILES:	CC(C)c1nsc(N)n1
InChi:	InChI=1S/C5H9N3S/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H2,6,7,8)
Definition date:	2022-01-03
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	3-propan-2-yl-1,2,4-thiadiazol-5-amine

JUR

JUR
Name:	1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole-2-carboxamide
Formula:	C20 H23 N5 O
SMILES:	NC(=O)c1cc2cc(ccc2n1CCN3CCNCC3)c4ccncc4
InChi:	InChI=1S/C20H23N5O/c21-20(26)19-14-17-13-16(15-3-5-22-6-4-15)1-2-18(17)25(19)12-11-24-9-7-23-8-10-24/h1-6,13-14,23H,7-12H2,(H2,21,26)
Definition date:	2022-05-09
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole-2-carboxamide

JV3

JV3
Name:	methyl 3-pyridin-4-ylbenzoate
Formula:	C13 H11 N O2
SMILES:	COC(=O)c1cccc(c1)c2ccncc2
InChi:	InChI=1S/C13H11NO2/c1-16-13(15)12-4-2-3-11(9-12)10-5-7-14-8-6-10/h2-9H,1H3
Definition date:	2022-05-09
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	methyl 3-pyridin-4-ylbenzoate

N6I

N6I
Name:	(3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one
Formula:	C25 H26 Cl N5 O3
SMILES:	Clc1cccc(c1)C(O)CNC=1C=CNC(=O)C=1c1nc2c(cc(cc2C)N2CCOCC2)[NH]1
InChi:	InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)/t21-/m1/s1
Definition date:	2022-03-24
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	(3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one

7ON

7ON
Name:	(3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
Formula:	C31 H44 F3 N5 O6
SMILES:	FC(F)(F)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCC[CH]3[CH]2C(=O)N[CH](C[CH]4CCNC4=O)C(=O)C(=O)NC5CCCC5
InChi:	InChI=1S/C31H44F3N5O6/c32-31(33,34)30(45)38-23(17-7-2-1-3-8-17)29(44)39-16-19-9-6-12-21(19)24(39)27(42)37-22(15-18-13-14-35-26(18)41)25(40)28(43)36-20-10-4-5-11-20/h17-24H,1-16H2,(H,35,41)(H,36,43)(H,37,42)(H,38,45)/t18-,19-,21-,22-,23-,24-/m0/s1
Definition date:	2023-03-01
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	(3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide

HFI

HFI
Name:	1-methyl-9~{H}-pyrido[3,4-b]indol-7-ol
Formula:	C12 H10 N2 O
SMILES:	Cc1nccc2c1[nH]c3cc(O)ccc23
InChi:	InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3
Synonyms:	harmol
Definition date:	2022-05-25
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	1-methyl-9~{H}-pyrido[3,4-b]indol-7-ol

80N

80N
Name:	(1R,2E,6E,9E)-2,5,5,9-tetramethylcycloundeca-2,6,9-trien-1-ol
Formula:	C15 H24 O
SMILES:	CC1=CC[CH](O)C(=CCC(C)(C)C=CC1)C
InChi:	InChI=1S/C15H24O/c1-12-6-5-10-15(3,4)11-9-13(2)14(16)8-7-12/h5,7,9-10,14,16H,6,8,11H2,1-4H3/b10-5+,12-7+,13-9+/t14-/m1/s1
Definition date:	2022-03-02
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	(1~{R},2~{E},6~{E},9~{E})-2,5,5,9-tetramethylcycloundeca-2,6,9-trien-1-ol

813

813
Name:	(1~{S},3~{R},11~{R},13~{S},14~{Z},18~{E})-1,8,14,17,17-pentamethyl-5,13-bis(oxidanyl)-2-oxatricyclo[9.9.0.0^{3,9}]icosa-4,7,9,14,18-pentaen-6-one
Formula:	C24 H32 O4
SMILES:	CC1=CCC(C)(C)C=CC[C]2(C)OC3=C(C[CH]2C[CH]1O)C(=CC(=O)C(=C3)O)C
InChi:	InChI=1S/C24H32O4/c1-15-7-10-23(3,4)8-6-9-24(5)17(13-19(15)25)12-18-16(2)11-20(26)21(27)14-22(18)28-24/h6-8,11,14,17,19,25H,9-10,12-13H2,1-5H3,(H,26,27)/b8-6+,15-7-/t17-,19-,24-/m0/s1
Definition date:	2022-03-02
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	(1~{S},11~{S},13~{S},14~{Z},18~{E})-1,8,14,17,17-pentamethyl-5,13-bis(oxidanyl)-2-oxatricyclo[9.9.0.0^{3,9}]icosa-3(9),4,7,14,18-pentaen-6-one

KB9

KB9
Name:	1-[1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indol-2-yl]butan-1-one
Formula:	C24 H29 N3 O
SMILES:	CCCC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4
InChi:	InChI=1S/C24H29N3O/c1-2-3-24(28)23-17-21-16-20(19-8-13-26-14-9-19)4-5-22(21)27(23)15-10-18-6-11-25-12-7-18/h4-5,8-9,13-14,16-18,25H,2-3,6-7,10-12,15H2,1H3
Definition date:	2022-05-23
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	1-[1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indol-2-yl]butan-1-one

QIP

QIP
Name:	2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide
Formula:	C9 H14 N4 O4 S
SMILES:	CSCCC(=N)[C]1(O)NC(=O)CN1C(=O)C(N)=O
InChi:	InChI=1S/C9H14N4O4S/c1-18-3-2-5(10)9(17)12-6(14)4-13(9)8(16)7(11)15/h10,17H,2-4H2,1H3,(H2,11,15)(H,12,14)/b10-5-/t9-/m0/s1
Synonyms:	CHROMOPHORE (MET-TYR-GLY)
Definition date:	2022-11-01
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide

8X9

8X9
Name:	2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
Formula:	C12 H19 N O2
SMILES:	CCC1=C[CH]2[CH](C1)C[C]2(CN)CC(O)=O
InChi:	InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1
Synonyms:	Mirogabalin
Definition date:	2021-12-28
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	2-[(1~{R},5~{S},6~{S})-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]ethanoic acid

9PV

9PV
Name:	(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid
Formula:	C11 H15 N2 O7 P S
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CS)C(O)=O)c1O
InChi:	InChI=1S/C11H15N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2-3,9,14,22H,4-5H2,1H3,(H,15,16)(H2,17,18,19)/b13-3+/t9-/m1/s1
Definition date:	2022-04-17
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid

JFC

JFC
Name:	ethyl 1-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate
Formula:	C22 H25 N3 O3
SMILES:	CCOC(=O)c1cc2cc(ccc2n1CCN3CCOCC3)c4ccncc4
InChi:	InChI=1S/C22H25N3O3/c1-2-28-22(26)21-16-19-15-18(17-5-7-23-8-6-17)3-4-20(19)25(21)10-9-24-11-13-27-14-12-24/h3-8,15-16H,2,9-14H2,1H3
Definition date:	2022-04-26
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	ethyl 1-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate

JK9

JK9
Name:	4-(4-methoxyphenyl)pyridine
Formula:	C12 H11 N O
SMILES:	COc1ccc(cc1)c2ccncc2
InChi:	InChI=1S/C12H11NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-9H,1H3
Definition date:	2022-05-03
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	4-(4-methoxyphenyl)pyridine

OZ0

OZ0
Name:	3-({[(1S)-1-boronopropyl]sulfamoyl}methyl)benzoic acid
Formula:	C11 H16 B N O6 S
SMILES:	O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)O
InChi:	InChI=1S/C11H16BNO6S/c1-2-10(12(16)17)13-20(18,19)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16-17H,2,7H2,1H3,(H,14,15)/t10-/m1/s1
Definition date:	2022-05-19
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	3-({[(1S)-1-boronopropyl]sulfamoyl}methyl)benzoic acid

OZ9

OZ9
Name:	3-({[(1R)-1-boronopropyl]sulfamoyl}methyl)benzoic acid
Formula:	C11 H16 B N O6 S
SMILES:	O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)O
InChi:	InChI=1S/C11H16BNO6S/c1-2-10(12(16)17)13-20(18,19)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16-17H,2,7H2,1H3,(H,14,15)/t10-/m0/s1
Definition date:	2022-05-19
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	3-({[(1R)-1-boronopropyl]sulfamoyl}methyl)benzoic acid

OZF

OZF
Name:	3-[(4S)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid
Formula:	C11 H17 B N O9 P S
SMILES:	O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)OP(=O)(O)O
InChi:	InChI=1S/C11H17BNO9PS/c1-2-10(12(16)22-23(17,18)19)13-24(20,21)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16H,2,7H2,1H3,(H,14,15)(H2,17,18,19)/t10-/m1/s1
Definition date:	2022-05-19
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	3-[(4S)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid

OZO

OZO
Name:	3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid
Formula:	C11 H17 B N O9 P S
SMILES:	O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)OP(=O)(O)O
InChi:	InChI=1S/C11H17BNO9PS/c1-2-10(12(16)22-23(17,18)19)13-24(20,21)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16H,2,7H2,1H3,(H,14,15)(H2,17,18,19)/t10-/m0/s1
Definition date:	2022-05-19
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid

9YC

9YC
Name:	(2~{E})-3-cyano-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid
Formula:	C12 H14 N3 O7 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(CN=C(CC#N)C(O)=O)c1O
InChi:	InChI=1S/C12H14N3O7P/c1-7-11(16)9(5-15-10(2-3-13)12(17)18)8(4-14-7)6-22-23(19,20)21/h4,16H,2,5-6H2,1H3,(H,17,18)(H2,19,20,21)/b15-10+
Definition date:	2022-04-19
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	(2~{E})-3-cyano-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid

9YX

9YX
Name:	(2~{S},4~{S})-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid
Formula:	C11 H15 N2 O7 P S
SMILES:	Cc1ncc(CO[P](O)(O)=O)c([CH]2N[CH](CS2)C(O)=O)c1O
InChi:	InChI=1S/C11H15N2O7PS/c1-5-9(14)8(10-13-7(4-22-10)11(15)16)6(2-12-5)3-20-21(17,18)19/h2,7,10,13-14H,3-4H2,1H3,(H,15,16)(H2,17,18,19)/t7-,10+/m1/s1
Definition date:	2022-04-17
Last modified:	2023-03-31
Release date:	2023-04-05
Identifier:	(2~{S},4~{S})-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid

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