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XOQ

XOQ
Name:	1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine
Formula:	C23 H29 N5 O
SMILES:	Cc1nn(C)c(C)c1CCOc1cccnc1c1cccc(c1)N1CCNCC1
InChi:	InChI=1S/C23H29N5O/c1-17-21(18(2)27(3)26-17)9-15-29-22-8-5-10-25-23(22)19-6-4-7-20(16-19)28-13-11-24-12-14-28/h4-8,10,16,24H,9,11-15H2,1-3H3
Definition date:	2022-12-03
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine

XRB

XRB
Name:	5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile
Formula:	C27 H27 N7 O3 S
SMILES:	O=S(C)(=O)N1CCN(CC1)c1ccc(Nc2nc(Oc3c(C)cc(C=CC#N)cc3C)ccn2)cc1C#N
InChi:	InChI=1S/C27H27N7O3S/c1-19-15-21(5-4-9-28)16-20(2)26(19)37-25-8-10-30-27(32-25)31-23-6-7-24(22(17-23)18-29)33-11-13-34(14-12-33)38(3,35)36/h4-8,10,15-17H,11-14H2,1-3H3,(H,30,31,32)/b5-4+
Definition date:	2022-12-06
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile

XTI

XTI
Name:	6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine
Formula:	C13 H13 N7 S
SMILES:	Cn1cncc1C1=CN(CCS1)c1ncnc2[NH]cnc12
InChi:	InChI=1S/C13H13N7S/c1-19-8-14-4-9(19)10-5-20(2-3-21-10)13-11-12(16-6-15-11)17-7-18-13/h4-8H,2-3H2,1H3,(H,15,16,17,18)
Synonyms:	Aplithianine A
Definition date:	2022-12-07
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine

XTT

XTT
Name:	6-[(6P)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7,9-dihydro-8H-purin-8-one
Formula:	C13 H13 N7 O S
SMILES:	Cn1cncc1C1=CN(CCS1)c1ncnc2NC(=O)Nc12
InChi:	InChI=1S/C13H13N7OS/c1-19-7-14-4-8(19)9-5-20(2-3-22-9)12-10-11(15-6-16-12)18-13(21)17-10/h4-7H,2-3H2,1H3,(H2,15,16,17,18,21)
Synonyms:	Aplithianine B
Definition date:	2022-12-07
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	6-[(6P)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7,9-dihydro-8H-purin-8-one

XU0

XU0
Name:	6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine
Formula:	C13 H12 Br N7 S
SMILES:	Brc1ncn(C)c1C1=CN(CCS1)c1ncnc2nc[NH]c12
InChi:	InChI=1S/C13H12BrN7S/c1-20-7-19-11(14)10(20)8-4-21(2-3-22-8)13-9-12(16-5-15-9)17-6-18-13/h4-7H,2-3H2,1H3,(H,15,16,17,18)
Definition date:	2022-12-07
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine

VJL

VJL
Name:	Co-linked Tetra-amido macrocyclic ligand
Formula:	C29 H37 Co N7 O6 S
SMILES:	CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Co]234)C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67
InChi:	InChI=1S/C29H41N7O6S.Co/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20
Definition date:	2023-03-09
Last modified:	2023-10-13
Release date:	2023-10-18

ZVJ

ZVJ
Name:	Fenoterol
Formula:	C17 H21 N O4
SMILES:	Oc1cc(cc(O)c1)C(O)CNC(C)Cc1ccc(O)cc1
InChi:	InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/t11-,17+/m0/s1
Definition date:	2023-04-06
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl]benzene-1,3-diol

XDU

XDU
Name:	4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol
Formula:	C13 H7 Cl2 F3 N2 O
SMILES:	Oc1nc(/C=C/c2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F
InChi:	InChI=1S/C13H7Cl2F3N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1-6H,(H,19,20,21)/b4-2+
Definition date:	2022-11-14
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol

ZWD

ZWD
Name:	N-(4-aminobenzoyl)glycine
Formula:	C9 H10 N2 O3
SMILES:	O=C(NCC(=O)O)c1ccc(N)cc1
InChi:	InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)
Synonyms:	Para-aminohippuric acid
Definition date:	2023-04-10
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	N-(4-aminobenzoyl)glycine

XE0

XE0
Name:	4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol
Formula:	C13 H9 Cl2 F3 N2 O
SMILES:	Oc1nc(CCc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F
InChi:	InChI=1S/C13H9Cl2F3N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1,3,5-6H,2,4H2,(H,19,20,21)
Definition date:	2022-11-14
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol

UCU

UCU
Name:	(2R)-2-oxidanylbutanoic acid
Formula:	C4 H8 O3
SMILES:	CC[CH](O)C(O)=O
InChi:	InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
Synonyms:	(R)-2-Hydroxybutanoic acid
Definition date:	2023-05-26
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	(2~{R})-2-oxidanylbutanoic acid

WIJ

WIJ
Name:	N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
Formula:	C16 H11 N3 O4 S
SMILES:	NC(=O)c1ccccc1NC(=O)c1cc2cc(ccc2s1)[N+]([O-])=O
InChi:	InChI=1S/C16H11N3O4S/c17-15(20)11-3-1-2-4-12(11)18-16(21)14-8-9-7-10(19(22)23)5-6-13(9)24-14/h1-8H,(H2,17,20)(H,18,21)
Definition date:	2023-10-04
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide

UE3

UE3
Name:	(2R)-2-oxidanylpentanoic acid
Formula:	C5 H10 O3
SMILES:	CCC[CH](O)C(O)=O
InChi:	InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
Synonyms:	(2R)-2-hydroxypentanoic acid
Definition date:	2023-05-26
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	(2~{R})-2-oxidanylpentanoic acid

UEI

UEI
Name:	(2R,3S)-3-methyl-2-oxidanyl-pentanoic acid
Formula:	C6 H12 O3
SMILES:	CC[CH](C)[CH](O)C(O)=O
InChi:	InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1
Synonyms:	(2R,3S)-2-hydroxy-3-methylpentanoic acid
Definition date:	2023-05-27
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	(2~{R},3~{S})-3-methyl-2-oxidanyl-pentanoic acid

UTO

UTO
Name:	6-[(5-pyridin-2-yl-1,2$l^{4},3,4-tetrazacyclopenta-1,3-dien-2-yl)methyl]pyridine-3-carbohydrazide
Formula:	C13 H12 N8 O
SMILES:	NNC(=O)c1ccc(Cn2nnc(n2)c3ccccn3)nc1
InChi:	InChI=1S/C13H12N8O/c14-17-13(22)9-4-5-10(16-7-9)8-21-19-12(18-20-21)11-3-1-2-6-15-11/h1-7H,8,14H2,(H,17,22)
Definition date:	2023-02-13
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	6-[(5-pyridin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]pyridine-3-carbohydrazide

WNK

WNK
Name:	N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide
Formula:	C27 H31 N5 O4 S
SMILES:	CC(C)(C)n1cc(c(n1)c1cc(O)ccc1)c1ccnc(NCCCNS(=O)(=O)c2ccc(O)cc2)c1
InChi:	InChI=1S/C27H31N5O4S/c1-27(2,3)32-18-24(26(31-32)20-6-4-7-22(34)16-20)19-12-15-29-25(17-19)28-13-5-14-30-37(35,36)23-10-8-21(33)9-11-23/h4,6-12,15-18,30,33-34H,5,13-14H2,1-3H3,(H,28,29)
Definition date:	2022-10-03
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide

UIT

UIT
Name:	(2R)-2-oxidanyloctanoic acid
Formula:	C8 H16 O3
SMILES:	CCCCCC[CH](O)C(O)=O
InChi:	InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1
Definition date:	2023-06-03
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	(2~{R})-2-oxidanyloctanoic acid

ZNL

ZNL
Name:	N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide
Formula:	C25 H27 N5 O3 S
SMILES:	O=C(Nc1nc2cccc(C)c2n1C1CCCCN(C1)C(=O)C=C)c1cc(NC(=O)C=C)sc1
InChi:	InChI=1S/C25H27N5O3S/c1-4-20(31)27-21-13-17(15-34-21)24(33)28-25-26-19-11-8-9-16(3)23(19)30(25)18-10-6-7-12-29(14-18)22(32)5-2/h4-5,8-9,11,13,15,18H,1-2,6-7,10,12,14H2,3H3,(H,27,31)(H,26,28,33)/t18-/m0/s1
Definition date:	2022-09-28
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide

WQ6

WQ6
Name:	(2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone
Formula:	C20 H27 N5 O3 S
SMILES:	O=S(C)(=O)N1CCC(Nc2nc3cc(ccc3cn2)C(=O)N2CCCC2C)CC1
InChi:	InChI=1S/C20H27N5O3S/c1-14-4-3-9-25(14)19(26)15-5-6-16-13-21-20(23-18(16)12-15)22-17-7-10-24(11-8-17)29(2,27)28/h5-6,12-14,17H,3-4,7-11H2,1-2H3,(H,21,22,23)/t14-/m0/s1
Definition date:	2022-10-12
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	(2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone

WQK

WQK
Name:	N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
Formula:	C22 H25 N5 O3 S
SMILES:	CC1CCCN1C(=O)c1cc2nc(Nc3ccc(cc3C)S(=O)(=O)NC)ncc2cc1
InChi:	InChI=1S/C22H25N5O3S/c1-14-11-18(31(29,30)23-3)8-9-19(14)25-22-24-13-17-7-6-16(12-20(17)26-22)21(28)27-10-4-5-15(27)2/h6-9,11-13,15,23H,4-5,10H2,1-3H3,(H,24,25,26)/t15-/m0/s1
Definition date:	2022-10-13
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide

VDG

VDG
Name:	(2S)-2-[[(2S,3S,4S)-5-aminocarbonyloxy-2-azanyl-3,4-bis(oxidanyl)pentanoyl]amino]-2-[(2R,3S,4R,5R)-5-[5-(hydroxymethyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]ethanoic acid
Formula:	C17 H25 N5 O13
SMILES:	N[CH]([CH](O)[CH](O)COC(N)=O)C(=O)N[CH]([CH]1O[CH]([CH](O)[CH]1O)N2C=C(CO)C(=O)NC2=O)C(O)=O
InChi:	InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9-,10+,11+,14+/m0/s1
Definition date:	2023-07-19
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	(2~{S})-2-[[(2~{S},3~{S},4~{S})-5-aminocarbonyloxy-2-azanyl-3,4-bis(oxidanyl)pentanoyl]amino]-2-[(2~{R},3~{S},4~{R},5~{R})-5-[5-(hydroxymethyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]ethanoic acid

KWI

KWI
Name:	1-[(2-chlorophenyl)methyl]-3-methyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-oxidanylidene-benzimidazole-4-carboxamide
Formula:	C18 H16 Cl N7 O2
SMILES:	Cn1nnnc1NC(=O)c2cccc3N(Cc4ccccc4Cl)C(=O)N(C)c23
InChi:	InChI=1S/C18H16ClN7O2/c1-24-15-12(16(27)20-17-21-22-23-25(17)2)7-5-9-14(15)26(18(24)28)10-11-6-3-4-8-13(11)19/h3-9H,10H2,1-2H3,(H,20,21,23,27)
Definition date:	2022-10-25
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	1-[(2-chlorophenyl)methyl]-3-methyl-~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-oxidanylidene-benzimidazole-4-carboxamide

JYF

JYF
Name:	(~{Z})-1,2-bis(chloranyl)ethene
Formula:	C2 H2 Cl2
SMILES:	ClC=CCl
InChi:	InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-
Definition date:	2023-08-10
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	(~{Z})-1,2-bis(chloranyl)ethene

N1K

N1K
Name:	N-(1-methyl-1,2,3,4-tetrazol-5-yl)-1-pentyl-pyrrolo[2,3-b]pyridine-4-carboxamide
Formula:	C15 H19 N7 O
SMILES:	CCCCCn1ccc2c(ccnc12)C(=O)Nc3nnnn3C
InChi:	InChI=1S/C15H19N7O/c1-3-4-5-9-22-10-7-11-12(6-8-16-13(11)22)14(23)17-15-18-19-20-21(15)2/h6-8,10H,3-5,9H2,1-2H3,(H,17,18,20,23)
Definition date:	2023-01-06
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-1-pentyl-pyrrolo[2,3-b]pyridine-4-carboxamide

OZ6

OZ6
Name:	(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C26 H43 N5 O5
SMILES:	CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)C=O)C2(C)C)C(C)(C)C
InChi:	InChI=1S/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-16-17(26(16,7)8)18(31)21(34)28-15(13-32)11-14-9-10-27-20(14)33/h13-19H,9-12H2,1-8H3,(H,27,33)(H,28,34)(H2,29,30,36)/t14-,15-,16-,17-,18-,19+/m0/s1
Definition date:	2023-02-28
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

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