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A1AEQ

A1AEQ
Name:	(2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal
Formula:	C16 H17 N O S
SMILES:	C/C(=CC=O)c1ccc(s1)c1ccc(cc1)N(C)C
InChi:	InChI=1S/C16H17NOS/c1-12(10-11-18)15-8-9-16(19-15)13-4-6-14(7-5-13)17(2)3/h4-11H,1-3H3/b12-10+
Definition date:	2024-02-13
Last modified:	2024-03-29
Release date:	2024-04-03
Identifier:	(2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal

MKX

MKX
Name:	[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-[(4~{S})-4-[(1~{R})-1-oxidanylethyl]-2,5-bis(oxidanylidene)imidazolidin-1-yl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C15 H19 N6 O10 P
SMILES:	C[CH](O)[CH]1NC(=O)N(C1=O)c2ncnc3n(cnc23)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
InChi:	InChI=1S/C15H19N6O10P/c1-5(22)7-13(25)21(15(26)19-7)12-8-11(16-3-17-12)20(4-18-8)14-10(24)9(23)6(31-14)2-30-32(27,28)29/h3-7,9-10,14,22-24H,2H2,1H3,(H,19,26)(H2,27,28,29)/t5-,6-,7+,9-,10-,14-/m1/s1
Synonyms:	cyclic N6-threonylcarbamoyladenosine 5'-monophosphate
Definition date:	2022-12-26
Last modified:	2024-03-29
Release date:	2024-04-03
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-[(4~{S})-4-[(1~{R})-1-oxidanylethyl]-2,5-bis(oxidanylidene)imidazolidin-1-yl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

OBX

OBX
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-2-(4-carbamimidamidobutylamino)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C14 H27 N7 O7 P
SMILES:	NC(=N)NCCCCNc1nc(N)cc[n+]1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:	InChI=1S/C14H26N7O7P/c15-9-3-6-21(14(20-9)19-5-2-1-4-18-13(16)17)12-11(23)10(22)8(28-12)7-27-29(24,25)26/h3,6,8,10-12,22-23H,1-2,4-5,7H2,(H8,15,16,17,18,19,20,24,25,26)/p+1/t8-,10-,11-,12-/m1/s1
Synonyms:	agmatidine
Definition date:	2023-01-30
Last modified:	2024-03-29
Release date:	2024-04-03
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-2-(4-carbamimidamidobutylamino)pyrimidin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

BYW

BYW
Name:	2-hydroxy-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-2-methylpropanamide
Formula:	C18 H17 F3 N2 O4
SMILES:	Fc1cc(cc(F)c1F)c1ccc(cc1)C(NC(=O)C(C)(C)O)C(=O)NO
InChi:	InChI=1S/C18H17F3N2O4/c1-18(2,26)17(25)22-15(16(24)23-27)10-5-3-9(4-6-10)11-7-12(19)14(21)13(20)8-11/h3-8,15,26-27H,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1
Definition date:	2023-04-24
Last modified:	2024-03-29
Release date:	2024-04-03
Identifier:	2-hydroxy-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-2-methylpropanamide

Q2F

Q2F
Name:	~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide
Formula:	C26 H34 F N5 O6 S
SMILES:	CCn1cnc2N(C[CH]3CC[CH](CC3)CN[S](=O)(=O)c4ccc(OC5CCOCC5)c(F)c4)C(=O)NC(=O)c12
InChi:	InChI=1S/C26H34FN5O6S/c1-2-31-16-28-24-23(31)25(33)30-26(34)32(24)15-18-5-3-17(4-6-18)14-29-39(35,36)20-7-8-22(21(27)13-20)38-19-9-11-37-12-10-19/h7-8,13,16-19,29H,2-6,9-12,14-15H2,1H3,(H,30,33,34)/t17-,18-
Definition date:	2022-10-11
Last modified:	2024-03-29
Release date:	2024-04-03
Identifier:	~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide

ILR

ILR
Name:	Spiroimine (+)-4 R
Formula:	C13 H21 N O2
SMILES:	CC1=NCCC[C]12CCCCC23OCCO3
InChi:	InChI=1S/C13H21NO2/c1-11-12(6-4-8-14-11)5-2-3-7-13(12)15-9-10-16-13/h2-10H2,1H3/t12-/m1/s1
Synonyms:	(6~{R})-7-methyl-1,4-dioxa-8-azadispiro[4.0.5^{6}.4^{5}]pentadec-7-ene
Definition date:	2023-08-01
Last modified:	2024-03-29
Release date:	2024-04-03
Identifier:	(6~{R})-7-methyl-1,4-dioxa-8-azadispiro[4.0.5^{6}.4^{5}]pentadec-7-ene

MA6

MA6
Name:	6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE
Formula:	C12 H18 N5 O7 P
SMILES:	CN(C)c1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
InChi:	InChI=1S/C12H18N5O7P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,20,21,22)/t6-,8-,9-,12-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-03-27
Identifier:	N,N-dimethyladenosine 5'-(dihydrogen phosphate)

VNO

VNO
Name:	1-(2-ethylsulfonylethyl)-1,3,3-trimethyl-urea
Formula:	C8 H18 N2 O3 S
SMILES:	CC[S](=O)(=O)CCN(C)C(=O)N(C)C
InChi:	InChI=1S/C8H18N2O3S/c1-5-14(12,13)7-6-10(4)8(11)9(2)3/h5-7H2,1-4H3
Definition date:	2023-03-20
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	1-(2-ethylsulfonylethyl)-1,3,3-trimethyl-urea

W6F

W6F
Name:	2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium
Formula:	C39 H51 N6 O6 S2
SMILES:	O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c4ccccc4sc3/C=C3C=CN(C)c4cc(C)ccc43)SCC2N1
InChi:	InChI=1S/C39H50N6O6S2/c1-27-11-12-29-28(13-16-44(2)32(29)23-27)24-37-45(31-7-3-4-8-33(31)53-37)25-36(47)41-15-18-50-20-22-51-21-19-49-17-14-40-35(46)10-6-5-9-34-38-30(26-52-34)42-39(48)43-38/h3-4,7-8,11-13,16,23-24,30,34,38H,5-6,9-10,14-15,17-22,25-26H2,1-2H3,(H3-,40,41,42,43,46,47,48)/p+1/t30-,34-,38?/m0/s1
Definition date:	2023-09-25
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium

W8U

W8U
Name:	(4M)-4-{(4S)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(oxan-4-yl)pyrimidin-2-amine
Formula:	C21 H20 Cl N7 O
SMILES:	Clc1ncccc1Cc1nnc2cc(ccn21)c1nc(ncc1)NC1CCOCC1
InChi:	InChI=1S/C21H20ClN7O/c22-20-15(2-1-7-23-20)13-19-28-27-18-12-14(4-9-29(18)19)17-3-8-24-21(26-17)25-16-5-10-30-11-6-16/h1-4,7-9,12,16H,5-6,10-11,13H2,(H,24,25,26)
Definition date:	2023-09-27
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	(4M)-4-{(4S)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(oxan-4-yl)pyrimidin-2-amine

WAL

WAL
Name:	(4M)-4-{(4R)-3-[(2S)-2-methylbutyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
Formula:	C19 H22 N8
SMILES:	Cn1nccc1Nc1nccc(n1)c1cc2nnc(CC(C)CC)n2cc1
InChi:	InChI=1S/C19H22N8/c1-4-13(2)11-17-24-25-18-12-14(7-10-27(17)18)15-5-8-20-19(22-15)23-16-6-9-21-26(16)3/h5-10,12-13H,4,11H2,1-3H3,(H,20,22,23)/t13-/m0/s1
Definition date:	2023-09-28
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	(4M)-4-{(4R)-3-[(2S)-2-methylbutyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

ZTO

ZTO
Name:	N-(3-{[(3R)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)-4-methoxybenzamide
Formula:	C23 H19 F N2 O3
SMILES:	COc1ccc(cc1)C(=O)Nc1cccc(c1)CC1c2cc(F)ccc2NC1=O
InChi:	InChI=1S/C23H19FN2O3/c1-29-18-8-5-15(6-9-18)22(27)25-17-4-2-3-14(11-17)12-20-19-13-16(24)7-10-21(19)26-23(20)28/h2-11,13,20H,12H2,1H3,(H,25,27)(H,26,28)/t20-/m1/s1
Definition date:	2023-03-31
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	N-(3-{[(3R)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)-4-methoxybenzamide

UKI

UKI
Name:	N-(2-(dimethylamino)ethyl)-1-(3-((4-((2-methyl-1H-indol-5-yl)oxy)pyrimidin-2-yl)amino)phenyl)methanesulfonamide
Formula:	C24 H28 N6 O3 S
SMILES:	CN(C)CCN[S](=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4[nH]c(C)cc4c3)n2)c1
InChi:	InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)
Synonyms:	Sulfatinib
Definition date:	2023-06-08
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	~{N}-[2-(dimethylamino)ethyl]-1-[3-[[4-[(2-methyl-1~{H}-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide

VFI

VFI
Name:	4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
Formula:	C25 H24 N4 O2
SMILES:	COc1cc2c(cc1c3c(C)onc3C)ncc4nc(C)n([CH](C)c5ccccc5)c24
InChi:	InChI=1S/C25H24N4O2/c1-14-24(16(3)31-28-14)20-11-21-19(12-23(20)30-5)25-22(13-26-21)27-17(4)29(25)15(2)18-9-7-6-8-10-18/h6-13,15H,1-5H3/t15-/m1/s1
Definition date:	2023-07-22
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole

WVU

WVU
Name:	(phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate
Formula:	C12 H14 N2 O3
SMILES:	O=C1CN(CCN1)C(=O)OCc2ccccc2
InChi:	InChI=1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15)
Definition date:	2023-10-16
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	(phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate

WVZ

WVZ
Name:	(1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one
Formula:	C15 H13 N O
SMILES:	O=C1Cc2ccccc2[CH](N1)c3ccccc3
InChi:	InChI=1S/C15H13NO/c17-14-10-12-8-4-5-9-13(12)15(16-14)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)/t15-/m0/s1
Definition date:	2023-10-16
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	(1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one

WEH

WEH
Name:	L-Homoglutamine
Formula:	C6 H12 N2 O3
SMILES:	N[CH](CCCC(N)=O)C(O)=O
InChi:	InChI=1S/C6H12N2O3/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m1/s1
Synonyms:	(2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid
Definition date:	2023-10-03
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	(2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid

VHU

VHU
Name:	(4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one
Formula:	C29 H28 N4 O5
SMILES:	CC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)C(=O)c1cc2cccc(c2o1)c1cccc2C(=O)N=Cc21
InChi:	InChI=1S/C29H28N4O5/c1-18(34)33-10-4-6-20(17-33)28(36)31-11-13-32(14-12-31)29(37)25-15-19-5-2-8-22(26(19)38-25)21-7-3-9-23-24(21)16-30-27(23)35/h2-3,5,7-9,15-16,20H,4,6,10-14,17H2,1H3/t20-/m0/s1
Definition date:	2023-09-12
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	(4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one

WET

WET
Name:	L-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Formula:	C10 H11 N O3
SMILES:	OC(=O)[CH]1Cc2ccc(O)cc2CN1
InChi:	InChI=1S/C10H11NO3/c12-8-2-1-6-4-9(10(13)14)11-5-7(6)3-8/h1-3,9,11-12H,4-5H2,(H,13,14)/t9-/m0/s1
Synonyms:	(3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Definition date:	2023-10-03
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	(3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

WXH

WXH
Name:	(4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
Formula:	C19 H17 F3 N4 O S
SMILES:	FC(F)(F)CNC(=O)c1cc(cs1)c1cnc2[NH]c(cc2c1)C1=CCCNC1
InChi:	InChI=1S/C19H17F3N4OS/c20-19(21,22)10-25-18(27)16-6-14(9-28-16)13-4-12-5-15(26-17(12)24-8-13)11-2-1-3-23-7-11/h2,4-6,8-9,23H,1,3,7,10H2,(H,24,26)(H,25,27)
Definition date:	2023-05-22
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	(4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

XVC

XVC
Name:	6-azido-6-deoxy-alpha-D-glucopyranose
Formula:	C6 H11 N3 O5
SMILES:	OC1C(O)C(CN=[N+]=[N-])OC(O)C1O
InChi:	InChI=1S/C6H11N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-6,10-13H,1H2/t2-,3-,4+,5-,6+/m1/s1
Definition date:	2023-11-13
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	6-azido-6-deoxy-alpha-D-glucopyranose

XVI

XVI
Name:	2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide
Formula:	C23 H21 F3 N4 O3
SMILES:	COc1cc(cc(OC(F)F)c1C(=O)N[CH]2C[CH]2F)c3cnn4cc(ccc34)C(C)(C)C#N
InChi:	InChI=1S/C23H21F3N4O3/c1-23(2,11-27)13-4-5-17-14(9-28-30(17)10-13)12-6-18(32-3)20(19(7-12)33-22(25)26)21(31)29-16-8-15(16)24/h4-7,9-10,15-16,22H,8H2,1-3H3,(H,29,31)/t15-,16+/m0/s1
Definition date:	2023-11-14
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide

WFZ

WFZ
Name:	2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid
Formula:	C16 H12 N4 O4 S2
SMILES:	COC(=O)c1csc(n1)c2ccc(C(O)=O)c(n2)c3csc(n3)C(N)=C
InChi:	InChI=1S/C16H12N4O4S2/c1-7(17)13-19-10(5-25-13)12-8(15(21)22)3-4-9(18-12)14-20-11(6-26-14)16(23)24-2/h3-6H,1,17H2,2H3,(H,21,22)
Definition date:	2023-10-03
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid

XW3

XW3
Name:	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
Formula:	C24 H22 Cl F N6 O3
SMILES:	CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5ncccc5F
InChi:	InChI=1S/C24H22ClFN6O3/c1-28-24-30-9-14-7-17(16-5-4-13(8-18(16)25)21-19(26)3-2-6-29-21)23(33)32(22(14)31-24)10-20-34-11-15(27)12-35-20/h2-9,15,20H,10-12,27H2,1H3,(H,28,30,31)/t15-,20-
Definition date:	2023-11-14
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

XWA

XWA
Name:	1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea
Formula:	C32 H37 N7 O3
SMILES:	COc1ccc(N(C(=O)Nc2c(C)cccc2C)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)c(OC)c1
InChi:	InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
Definition date:	2023-11-14
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea

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