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WCQ

WCQ
Name:	(3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one
Formula:	C20 H24 N4 O4
SMILES:	CCc1nc(N)nc(N)c1OCCCOc2ccccc2C=C3CCOC3=O
InChi:	InChI=1S/C20H24N4O4/c1-2-15-17(18(21)24-20(22)23-15)27-10-5-9-26-16-7-4-3-6-13(16)12-14-8-11-28-19(14)25/h3-4,6-7,12H,2,5,8-11H2,1H3,(H4,21,22,23,24)/b14-12+
Definition date:	2023-09-28
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one

UA0

UA0
Name:	~{N}-(3-chlorophenyl)-2-pyrrolidin-1-yl-ethanamide
Formula:	C12 H15 Cl N2 O
SMILES:	Clc1cccc(NC(=O)CN2CCCC2)c1
InChi:	InChI=1S/C12H15ClN2O/c13-10-4-3-5-11(8-10)14-12(16)9-15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2,(H,14,16)
Definition date:	2023-08-31
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	~{N}-(3-chlorophenyl)-2-pyrrolidin-1-yl-ethanamide

XP3

XP3
Name:	(5~{R})-2-(hydroxymethyl)-3-[(~{E})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-1-one
Formula:	C16 H26 O3
SMILES:	CCCCCC=CCCC1=C(CO)C(=O)C[CH](O)C1
InChi:	InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-13-10-14(18)11-16(19)15(13)12-17/h6-7,14,17-18H,2-5,8-12H2,1H3
Definition date:	2023-11-07
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(5~{R})-2-(hydroxymethyl)-3-[(~{E})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-1-one

V2I

V2I
Name:	ethyl (4~{S})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate
Formula:	C14 H17 N3 O5 S
SMILES:	CCOC(=O)C1=C(C)NC(=O)N[CH]1c2ccc(cc2)[S](N)(=O)=O
InChi:	InChI=1S/C14H17N3O5S/c1-3-22-13(18)11-8(2)16-14(19)17-12(11)9-4-6-10(7-5-9)23(15,20)21/h4-7,12H,3H2,1-2H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1
Definition date:	2023-09-07
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	ethyl (4~{S})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate

UAO

UAO
Name:	(5~{S})-5-(1~{H}-indol-2-yl)pyrrolidin-2-one
Formula:	C12 H12 N2 O
SMILES:	O=C1CC[CH](N1)c2[nH]c3ccccc3c2
InChi:	InChI=1S/C12H12N2O/c15-12-6-5-10(14-12)11-7-8-3-1-2-4-9(8)13-11/h1-4,7,10,13H,5-6H2,(H,14,15)/t10-/m0/s1
Definition date:	2023-08-31
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(5~{S})-5-(1~{H}-indol-2-yl)pyrrolidin-2-one

Q9U

Q9U
Name:	2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine
Formula:	C15 H19 N5 O S
SMILES:	Cc1[nH]c(c2CC(C)(C)CC(=O)c12)c3csc(N=C(N)N)n3
InChi:	InChI=1S/C15H19N5OS/c1-7-11-8(4-15(2,3)5-10(11)21)12(18-7)9-6-22-14(19-9)20-13(16)17/h6,18H,4-5H2,1-3H3,(H4,16,17,19,20)
Definition date:	2023-08-24
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine

QA5

QA5
Name:	2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine
Formula:	C16 H23 N5 O S
SMILES:	CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2
InChi:	InChI=1S/C16H23N5OS/c1-8(2)5-6-11-13(10(4)22)9(3)19-14(11)12-7-23-16(20-12)21-15(17)18/h7-8,19H,5-6H2,1-4H3,(H4,17,18,20,21)
Definition date:	2023-08-24
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine

Y9W

Y9W
Name:	2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
Formula:	C17 H13 N3 O S
SMILES:	CNc1ccc(cn1)C#CC=Cc2sc3cc(O)ccc3n2
InChi:	InChI=1S/C17H13N3OS/c1-18-16-9-6-12(11-19-16)4-2-3-5-17-20-14-8-7-13(21)10-15(14)22-17/h3,5-11,21H,1H3,(H,18,19)/b5-3+
Definition date:	2023-11-28
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol

YA9

YA9
Name:	4-azanyl-3-[(~{E})-[4-[4-[(~{E})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
Formula:	C32 H24 N6 O6 S2
SMILES:	Nc1c(cc(c2ccccc12)[S](O)(=O)=O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](O)(=O)=O
InChi:	InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/b37-35+,38-36+
Definition date:	2023-11-28
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	4-azanyl-3-[(~{E})-[4-[4-[(~{E})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

5PT

5PT
Name:	2-fluoranyl-N1-(4-fluorophenyl)-N3-(2-methylphenyl)benzene-1,3-dicarboxamide
Formula:	C21 H16 F2 N2 O2
SMILES:	Cc1ccccc1NC(=O)c2cccc(C(=O)Nc3ccc(F)cc3)c2F
InChi:	InChI=1S/C21H16F2N2O2/c1-13-5-2-3-8-18(13)25-21(27)17-7-4-6-16(19(17)23)20(26)24-15-11-9-14(22)10-12-15/h2-12H,1H3,(H,24,26)(H,25,27)
Definition date:	2021-08-24
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-fluoranyl-~{N}1-(4-fluorophenyl)-~{N}3-(2-methylphenyl)benzene-1,3-dicarboxamide

5V9

5V9
Name:	~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine
Formula:	C17 H21 N S
SMILES:	C1CCC(CC1)NCc2ccc(cc2)c3cscc3
InChi:	InChI=1S/C17H21NS/c1-2-4-17(5-3-1)18-12-14-6-8-15(9-7-14)16-10-11-19-13-16/h6-11,13,17-18H,1-5,12H2
Definition date:	2015-12-07
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine

A1LZT

A1LZT
Name:	4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]benzoic acid
Formula:	C22 H24 N4 O4
SMILES:	CCc1nc(N)nc(N)c1OCCCOc2ccc(cc2)c3ccc(cc3)C(O)=O
InChi:	InChI=1S/C22H24N4O4/c1-2-18-19(20(23)26-22(24)25-18)30-13-3-12-29-17-10-8-15(9-11-17)14-4-6-16(7-5-14)21(27)28/h4-11H,2-3,12-13H2,1H3,(H,27,28)(H4,23,24,25,26)
Definition date:	2024-03-28
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]benzoic acid

A1AVN

A1AVN
Name:	1-[3-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one
Formula:	C10 H13 N O S
SMILES:	NCCc1cccc(c1)C(=O)CS
InChi:	InChI=1S/C10H13NOS/c11-5-4-8-2-1-3-9(6-8)10(12)7-13/h1-3,6,13H,4-5,7,11H2
Definition date:	2024-06-20
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	1-[3-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one

A1AVQ

A1AVQ
Name:	1-[4-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one
Formula:	C10 H13 N O S
SMILES:	NCCc1ccc(cc1)C(=O)CS
InChi:	InChI=1S/C10H13NOS/c11-6-5-8-1-3-9(4-2-8)10(12)7-13/h1-4,13H,5-7,11H2
Definition date:	2024-06-20
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	1-[4-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one

A1AVR

A1AVR
Name:	1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one
Formula:	C9 H11 N O S
SMILES:	NCc1cccc(c1)C(=O)CS
InChi:	InChI=1S/C9H11NOS/c10-5-7-2-1-3-8(4-7)9(11)6-12/h1-4,12H,5-6,10H2
Definition date:	2024-06-20
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one

A1D7Y

A1D7Y
Name:	2-methoxy-6-methyl-benzene-1,4-diol
Formula:	C8 H10 O3
SMILES:	COc1cc(O)cc(C)c1O
InChi:	InChI=1S/C8H10O3/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4,9-10H,1-2H3
Synonyms:	62AA03E1HR
Definition date:	2024-04-19
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-methoxy-6-methyl-benzene-1,4-diol

A1D7Z

A1D7Z
Name:	2,3,5-trimethylbenzene-1,4-diol
Formula:	C9 H12 O2
SMILES:	Cc1cc(O)c(C)c(C)c1O
InChi:	InChI=1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3
Synonyms:	Trimethylhydroquinone
Definition date:	2024-04-19
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2,3,5-trimethylbenzene-1,4-diol

A1D83

A1D83
Name:	2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide
Formula:	C20 H19 N3 O2
SMILES:	Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccncc3
InChi:	InChI=1S/C20H19N3O2/c1-11-3-4-17(24)12(2)18(11)15-9-14(13-5-7-23-8-6-13)10-16(19(15)21)20(22)25/h3-10,24H,21H2,1-2H3,(H2,22,25)
Definition date:	2024-06-11
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide

A1D85

A1D85
Name:	2-azanyl-5-[2-(1,4-diazepan-1-yl)pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide
Formula:	C25 H29 N5 O2
SMILES:	Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc(c3)N4CCCNCC4
InChi:	InChI=1S/C25H29N5O2/c1-15-4-5-21(31)16(2)23(15)19-12-18(13-20(24(19)26)25(27)32)17-6-8-29-22(14-17)30-10-3-7-28-9-11-30/h4-6,8,12-14,28,31H,3,7,9-11,26H2,1-2H3,(H2,27,32)
Definition date:	2024-06-11
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-azanyl-5-[2-(1,4-diazepan-1-yl)pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide

A1D9Y

A1D9Y
Name:	(2~{S})-2-[(~{S})-(2-ethoxyphenoxy)-phenyl-methyl]morpholine
Formula:	C19 H23 N O3
SMILES:	CCOc1ccccc1O[CH]([CH]2CNCCO2)c3ccccc3
InChi:	InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Synonyms:	Esreboxetine
Definition date:	2024-07-15
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(2~{S})-2-[(~{S})-(2-ethoxyphenoxy)-phenyl-methyl]morpholine

A1EBA

A1EBA
Name:	4-oxidanylidene-4-phenyl-butanoic acid
Formula:	C10 H10 O3
SMILES:	OC(=O)CCC(=O)c1ccccc1
InChi:	InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
Definition date:	2024-09-02
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	4-oxidanylidene-4-phenyl-butanoic acid

A1A1W

A1A1W
Name:	N-{[(2R)-4-(bicyclo[1.1.1]pentan-1-yl)-5-oxomorpholin-2-yl]methyl}-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
Formula:	C21 H23 F3 N2 O3
SMILES:	O=C1COC(CN1C12CC(C1)C2)CNC(=O)C1(CC1)c1ccc(cc1)C(F)(F)F
InChi:	InChI=1S/C21H23F3N2O3/c22-21(23,24)15-3-1-14(2-4-15)20(5-6-20)18(28)25-10-16-11-26(17(27)12-29-16)19-7-13(8-19)9-19/h1-4,13,16H,5-12H2,(H,25,28)/t13-,16-,19-/m1/s1
Definition date:	2024-08-13
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	N-{[(2R)-4-(bicyclo[1.1.1]pentan-1-yl)-5-oxomorpholin-2-yl]methyl}-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

A1A2A

A1A2A
Name:	1-(4-chlorophenyl)-N-{[(2R)-4-(2,3-dihydro-1H-inden-2-yl)-5-oxomorpholin-2-yl]methyl}cyclopropane-1-carboxamide
Formula:	C24 H25 Cl N2 O3
SMILES:	O=C1COC(CN1C1Cc2ccccc2C1)CNC(=O)C1(CC1)c1ccc(Cl)cc1
InChi:	InChI=1S/C24H25ClN2O3/c25-19-7-5-18(6-8-19)24(9-10-24)23(29)26-13-21-14-27(22(28)15-30-21)20-11-16-3-1-2-4-17(16)12-20/h1-8,20-21H,9-15H2,(H,26,29)/t21-/m1/s1
Definition date:	2024-08-15
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	1-(4-chlorophenyl)-N-{[(2R)-4-(2,3-dihydro-1H-inden-2-yl)-5-oxomorpholin-2-yl]methyl}cyclopropane-1-carboxamide

A1H2J

A1H2J
Name:	6-azanyl-2-[3,5-bis(chloranyl)-4-[(6-oxidanylidene-5-propan-2-yl-1~{H}-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
Formula:	C16 H14 Cl2 N6 O4
SMILES:	CC(C)C1=CC(=NNC1=O)Oc2c(Cl)cc(cc2Cl)N3N=C(N)C(=O)NC3=O
InChi:	InChI=1S/C16H14Cl2N6O4/c1-6(2)8-5-11(21-22-14(8)25)28-12-9(17)3-7(4-10(12)18)24-16(27)20-15(26)13(19)23-24/h3-6H,1-2H3,(H2,19,23)(H,22,25)(H,20,26,27)
Definition date:	2024-01-19
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	6-azanyl-2-[3,5-bis(chloranyl)-4-[(6-oxidanylidene-5-propan-2-yl-1~{H}-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione

A1IDA

A1IDA
Name:	5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine
Formula:	C16 H12 N4 S
SMILES:	Cn1ccc(n1)c2ccc3scc(c4ccncc4)c3n2
InChi:	InChI=1S/C16H12N4S/c1-20-9-6-14(19-20)13-2-3-15-16(18-13)12(10-21-15)11-4-7-17-8-5-11/h2-10H,1H3
Definition date:	2024-06-05
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine

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