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VDD

VDD
Name:	(2S)-2-[(pyridin-2-yl)sulfanyl]propanoic acid
Formula:	C8 H9 N O2 S
SMILES:	CC(Sc1ccccn1)C(=O)O
InChi:	InChI=1S/C8H9NO2S/c1-6(8(10)11)12-7-4-2-3-5-9-7/h2-6H,1H3,(H,10,11)/t6-/m0/s1
Definition date:	2022-08-29
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2S)-2-[(pyridin-2-yl)sulfanyl]propanoic acid

W8B

W8B
Name:	4-chloro-5-(morpholin-4-yl)pyridazin-3(2H)-one
Formula:	C8 H10 Cl N3 O2
SMILES:	ClC1=C(C=NNC1=O)N1CCOCC1
InChi:	InChI=1S/C8H10ClN3O2/c9-7-6(5-10-11-8(7)13)12-1-3-14-4-2-12/h5H,1-4H2,(H,11,13)
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	4-chloro-5-(morpholin-4-yl)pyridazin-3(2H)-one

W8F

W8F
Name:	1-(3-methoxy-4-methylphenyl)methanamine
Formula:	C9 H13 N O
SMILES:	Cc1ccc(cc1OC)CN
InChi:	InChI=1S/C9H13NO/c1-7-3-4-8(6-10)5-9(7)11-2/h3-5H,6,10H2,1-2H3
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	1-(3-methoxy-4-methylphenyl)methanamine

W8K

W8K
Name:	N-[(3-bromophenyl)methyl]acetamide
Formula:	C9 H10 Br N O
SMILES:	Brc1cc(CNC(C)=O)ccc1
InChi:	InChI=1S/C9H10BrNO/c1-7(12)11-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3,(H,11,12)
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	N-[(3-bromophenyl)methyl]acetamide

W8W

W8W
Name:	5-bromo-1-methylpyrimidine-2,4(1H,3H)-dione
Formula:	C5 H5 Br N2 O2
SMILES:	O=C1NC(=O)N(C)C=C1Br
InChi:	InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	5-bromo-1-methylpyrimidine-2,4(1H,3H)-dione

W93

W93
Name:	(2R)-2-amino-2-(3-methoxyphenyl)ethan-1-ol
Formula:	C9 H13 N O2
SMILES:	COc1cc(ccc1)C(N)CO
InChi:	InChI=1S/C9H13NO2/c1-12-8-4-2-3-7(5-8)9(10)6-11/h2-5,9,11H,6,10H2,1H3/t9-/m0/s1
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2R)-2-amino-2-(3-methoxyphenyl)ethan-1-ol

W98

W98
Name:	N-cyclopropyl-N-[(thiophen-2-yl)methyl]methanesulfonamide
Formula:	C9 H13 N O2 S2
SMILES:	O=S(C)(=O)N(Cc1cccs1)C1CC1
InChi:	InChI=1S/C9H13NO2S2/c1-14(11,12)10(8-4-5-8)7-9-3-2-6-13-9/h2-3,6,8H,4-5,7H2,1H3
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	N-cyclopropyl-N-[(thiophen-2-yl)methyl]methanesulfonamide

W9E

W9E
Name:	N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide
Formula:	C8 H7 F3 N2 O
SMILES:	FC(F)(F)c1ccc(cc1)C(=N)NO
InChi:	InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13)
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide

W9I

W9I
Name:	5-bromo-2-hydrazinylpyridine
Formula:	C5 H6 Br N3
SMILES:	Brc1cnc(NN)cc1
InChi:	InChI=1S/C5H6BrN3/c6-4-1-2-5(9-7)8-3-4/h1-3H,7H2,(H,8,9)
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	5-bromo-2-hydrazinylpyridine

W9O

W9O
Name:	N-methyl-1-{(1S,2R)-2-[(1,2,4-triazolidin-1-yl)methyl]cyclohexyl}methanamine
Formula:	C11 H24 N4
SMILES:	CNCC1CCCCC1CN1CNCN1
InChi:	InChI=1S/C11H24N4/c1-12-6-10-4-2-3-5-11(10)7-15-9-13-8-14-15/h10-14H,2-9H2,1H3/t10-,11+/m1/s1
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	N-methyl-1-{(1S,2R)-2-[(1,2,4-triazolidin-1-yl)methyl]cyclohexyl}methanamine

JU0

JU0
Name:	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(5-bromanylpyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Formula:	C19 H16 Br F3 N4 O4 S
SMILES:	OC[CH]1O[CH](Sc2cncc(Br)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
InChi:	InChI=1S/C19H16BrF3N4O4S/c20-9-3-10(5-24-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7H2/t14-,16+,17+,18-,19-/m1/s1
Synonyms:	5-Bromopyridin-3-yl 3-deoxy-3-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-alpha-D-galactopyranoside
Definition date:	2022-05-09
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(5-bromanylpyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

JWL

JWL
Name:	6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide
Formula:	C19 H27 N5 O4
SMILES:	C[CH](O)[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N-])C=O
InChi:	InChI=1S/C19H27N5O4/c1-14(26)17(13-25)23-19(28)16(12-15-8-4-2-5-9-15)22-18(27)10-6-3-7-11-21-24-20/h2,4-5,8-9,13-14,16-17,26H,3,6-7,10-12H2,1H3,(H,22,27)(H,23,28)/t14-,16-,17-/m1/s1
Synonyms:	Beta-lactone antibacterial agent (open form)
Definition date:	2022-05-13
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	6-azido-~{N}-[(2~{R})-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide

JXJ

JXJ
Name:	1-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid
Formula:	C14 H19 N5 O9 S2
SMILES:	CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=NOC1(CC1)C(O)=O)c2csc(N)n2)C=O
InChi:	InChI=1S/C14H19N5O9S2/c1-13(2,19-28-30(24,25)26)8(5-20)17-10(21)9(7-6-29-12(15)16-7)18-27-14(3-4-14)11(22)23/h5-6,8,19H,3-4H2,1-2H3,(H2,15,16)(H,17,21)(H,22,23)(H,24,25,26)/b18-9-/t8-/m1/s1
Definition date:	2022-08-31
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	1-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid

7XI

7XI
Name:	2-chloro-9-(3-(2,2-difluoroethoxy)benzyl)-9H-purin-6-amine
Formula:	C14 H12 Cl F2 N5 O
SMILES:	Nc1nc(Cl)nc2n(Cc3cccc(OCC(F)F)c3)cnc12
InChi:	InChI=1S/C14H12ClF2N5O/c15-14-20-12(18)11-13(21-14)22(7-19-11)5-8-2-1-3-9(4-8)23-6-10(16)17/h1-4,7,10H,5-6H2,(H2,18,20,21)
Definition date:	2021-11-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	9-[[3-[2,2-bis(fluoranyl)ethoxy]phenyl]methyl]-2-chloranyl-purin-6-amine

7Y5

7Y5
Name:	Selatogrel
Formula:	C28 H39 N6 O8 P
SMILES:	CCCCOC(=O)N1CCN(CC1)C(=O)[CH](C[P](O)(O)=O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CC[CH](C4)OC
InChi:	InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1
Synonyms:	[(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid
Definition date:	2021-09-14
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	[(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid

7ZZ

7ZZ
Name:	2-chloro-9-(3-(2,2-difluoroethoxy)-5-(difluoromethoxy)benzyl)-9H-purin-6-amine
Formula:	C15 H12 Cl F4 N5 O2
SMILES:	Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)cc(OC(F)F)c3)cnc12
InChi:	InChI=1S/C15H12ClF4N5O2/c16-14-23-12(21)11-13(24-14)25(6-22-11)4-7-1-8(26-5-10(17)18)3-9(2-7)27-15(19)20/h1-3,6,10,15H,4-5H2,(H2,21,23,24)
Definition date:	2021-11-08
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	9-[[3-[2,2-bis(fluoranyl)ethoxy]-5-[bis(fluoranyl)methoxy]phenyl]methyl]-2-chloranyl-purin-6-amine

807

807
Name:	2-chloro-9-(3-(2,2-difluoroethoxy)-5-isopropoxybenzyl)-9H-purin-6-amine
Formula:	C17 H18 Cl F2 N5 O2
SMILES:	CC(C)Oc1cc(Cn2cnc3c(N)nc(Cl)nc23)cc(OCC(F)F)c1
InChi:	InChI=1S/C17H18ClF2N5O2/c1-9(2)27-12-4-10(3-11(5-12)26-7-13(19)20)6-25-8-22-14-15(21)23-17(18)24-16(14)25/h3-5,8-9,13H,6-7H2,1-2H3,(H2,21,23,24)
Definition date:	2021-11-08
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	9-[[3-[2,2-bis(fluoranyl)ethoxy]-5-propan-2-yloxy-phenyl]methyl]-2-chloranyl-purin-6-amine

80D

80D
Name:	2-chloro-9-(3-(2,2-difluoroethoxy)-5-(pyridin-4-yl)benzyl)-9H-purin-6-amine
Formula:	C19 H15 Cl F2 N6 O
SMILES:	Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)cc(c3)c4ccncc4)cnc12
InChi:	InChI=1S/C19H15ClF2N6O/c20-19-26-17(23)16-18(27-19)28(10-25-16)8-11-5-13(12-1-3-24-4-2-12)7-14(6-11)29-9-15(21)22/h1-7,10,15H,8-9H2,(H2,23,26,27)
Definition date:	2021-11-08
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	9-[[3-[2,2-bis(fluoranyl)ethoxy]-5-pyridin-4-yl-phenyl]methyl]-2-chloranyl-purin-6-amine

K2O

K2O
Name:	6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide
Formula:	C13 H23 N5 O4
SMILES:	C[CH](O)[CH](NC(=O)[CH](C)NC(=O)CCCCCN=[N+]=[N-])C=O
InChi:	InChI=1S/C13H23N5O4/c1-9(13(22)17-11(8-19)10(2)20)16-12(21)6-4-3-5-7-15-18-14/h8-11,20H,3-7H2,1-2H3,(H,16,21)(H,17,22)/t9-,10-,11-/m1/s1
Synonyms:	Beta-lactone antibacterial agent (open form)
Definition date:	2022-05-17
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	6-azido-~{N}-[(2~{R})-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide

M6X

M6X
Name:	N~3~,N~3~-bis[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-beta-alaninamide
Formula:	C19 H20 N2 O6
SMILES:	ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1
InChi:	InChI=1S/C19H20N2O6/c22-19(20-23)5-6-21(9-13-1-3-15-17(7-13)26-11-24-15)10-14-2-4-16-18(8-14)27-12-25-16/h1-4,7-8,23H,5-6,9-12H2,(H,20,22)
Definition date:	2022-03-14
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	N~3~,N~3~-bis[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-beta-alaninamide

M9I

M9I
Name:	N-(alpha-L-Fucopyranosyl)benzamide
Formula:	C13 H17 N O5
SMILES:	C[CH]1O[CH](NC(=O)c2ccccc2)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C13H17NO5/c1-7-9(15)10(16)11(17)13(19-7)14-12(18)8-5-3-2-4-6-8/h2-7,9-11,13,15-17H,1H3,(H,14,18)/t7-,9+,10+,11-,13+/m0/s1
Synonyms:	~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide
Definition date:	2022-07-26
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide

O2L

O2L
Name:	N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide
Formula:	C17 H16 F4 N2 O4 S
SMILES:	Fc1c(F)c(F)c(F)cc1S(=O)(=O)N(Cc1ccc(cc1)C(=O)NO)C(C)C
InChi:	InChI=1S/C17H16F4N2O4S/c1-9(2)23(8-10-3-5-11(6-4-10)17(24)22-25)28(26,27)13-7-12(18)14(19)16(21)15(13)20/h3-7,9,25H,8H2,1-2H3,(H,22,24)
Definition date:	2022-04-17
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide

9XL

9XL
Name:	(2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid
Formula:	C26 H29 Cl N6 O5
SMILES:	NC(=O)c1cccc(c1)C#CCN(CCC(N)C(=O)O)CC1CC(C(O)C1O)n1ccc2c1ncnc2Cl
InChi:	InChI=1S/C26H29ClN6O5/c27-23-18-6-10-33(25(18)31-14-30-23)20-12-17(21(34)22(20)35)13-32(9-7-19(28)26(37)38)8-2-4-15-3-1-5-16(11-15)24(29)36/h1,3,5-6,10-11,14,17,19-22,34-35H,7-9,12-13,28H2,(H2,29,36)(H,37,38)/t17-,19+,20-,21-,22+/m1/s1
Definition date:	2021-11-01
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid

OAU

OAU
Name:	3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole
Formula:	C21 H24 N2
SMILES:	CC(=C)[CH]1CC[C](C)(C=C)[CH]([N+]#[C-])[CH]1c2c[nH]c3ccccc23
InChi:	InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1
Synonyms:	12-epi-hapalindole C isoniltrile
Definition date:	2022-09-01
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole

QD8

QD8
Name:	(S)-3-butyl-2-oxopentanedioic acid
Formula:	C9 H14 O5
SMILES:	CCCC[CH](CC(O)=O)C(=O)C(O)=O
InChi:	InChI=1S/C9H14O5/c1-2-3-4-6(5-7(10)11)8(12)9(13)14/h6H,2-5H2,1H3,(H,10,11)(H,13,14)/t6-/m0/s1
Synonyms:	(3~{S})-3-butyl-2-oxidanylidene-pentanedioic acid
Definition date:	2022-10-25
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(3~{S})-3-butyl-2-oxidanylidene-pentanedioic acid

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