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V8R

V8R
Name:	(5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-(3-phenoxyphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid
Formula:	C22 H22 N2 O6
SMILES:	O[CH]1[CH](O)[CH](n2cc(CCc3cccc(Oc4ccccc4)c3)nc2[CH]1O)C(O)=O
InChi:	InChI=1S/C22H22N2O6/c25-18-17(22(28)29)24-12-14(23-21(24)20(27)19(18)26)10-9-13-5-4-8-16(11-13)30-15-6-2-1-3-7-15/h1-8,11-12,17-20,25-27H,9-10H2,(H,28,29)/t17-,18+,19-,20+/m0/s1
Definition date:	2023-07-10
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	(5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-(3-phenoxyphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid

ZR2

ZR2
Name:	6-O-[(2R,3R)-3-hydroxy-20-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methyldotriacontyl]cyclopropyl}-2-pentadecylicosanoyl]-alpha-L-galactopyranose
Formula:	C78 H152 O9
SMILES:	OC1C(O)C(COC(=O)C(CCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCC)OC(O)C1O
InChi:	InChI=1S/C78H152O9/c1-5-7-9-11-13-15-17-24-32-38-44-50-56-62-70(77(83)86-66-73-74(80)75(81)76(82)78(84)87-73)71(79)63-57-51-45-39-33-27-21-19-20-25-30-36-42-48-54-60-68-65-69(68)61-55-49-43-37-31-26-22-23-28-34-40-46-52-58-64-72(85-4)67(3)59-53-47-41-35-29-18-16-14-12-10-8-6-2/h67-76,78-82,84H,5-66H2,1-4H3/t67-,68-,69+,70-,71-,72-,73+,74-,75-,76+,78-/m1/s1
Definition date:	2023-03-22
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	6-O-[(2R,3R)-3-hydroxy-20-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methyldotriacontyl]cyclopropyl}-2-pentadecylicosanoyl]-alpha-L-galactopyranose

X7C

X7C
Name:	5-[2,6-bis(fluoranyl)phenyl]-6-chloranyl-[1,3]thiazolo[4,5-b]pyridine
Formula:	C12 H5 Cl F2 N2 S
SMILES:	Fc1cccc(F)c1c2nc3ncsc3cc2Cl
InChi:	InChI=1S/C12H5ClF2N2S/c13-6-4-9-12(16-5-18-9)17-11(6)10-7(14)2-1-3-8(10)15/h1-5H
Definition date:	2023-06-05
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	5-[2,6-bis(fluoranyl)phenyl]-6-chloranyl-[1,3]thiazolo[4,5-b]pyridine

YNL

YNL
Name:	(5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
Formula:	C17 H15 Cl F N3 O
SMILES:	Fc1ccccc1C1=NCC(=O)N(CCN)c2ccc(Cl)cc21
InChi:	InChI=1S/C17H15ClFN3O/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21-10-16(23)22(15)8-7-20/h1-6,9H,7-8,10,20H2
Definition date:	2023-02-13
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	(5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one

Y7C

Y7C
Name:	3-chloro-N-(1-propyl-1H-tetrazol-5-yl)benzamide
Formula:	C11 H12 Cl N5 O
SMILES:	CCCn1nnnc1NC(=O)c1cccc(Cl)c1
InChi:	InChI=1S/C11H12ClN5O/c1-2-6-17-11(14-15-16-17)13-10(18)8-4-3-5-9(12)7-8/h3-5,7H,2,6H2,1H3,(H,13,14,16,18)
Definition date:	2023-01-09
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	3-chloro-N-(1-propyl-1H-tetrazol-5-yl)benzamide

VW0

VW0
Name:	(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
Formula:	C11 H20 N O11 P
SMILES:	C[CH](O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O)[CH]1NC(C)=O)C(O)=O
InChi:	InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11+/m1/s1
Definition date:	2023-04-12
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid

WEU

WEU
Name:	2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide
Formula:	C11 H14 Cl N3 O2
SMILES:	CN(CC(=O)NNC(C)=O)c1ccc(Cl)cc1
InChi:	InChI=1S/C11H14ClN3O2/c1-8(16)13-14-11(17)7-15(2)10-5-3-9(12)4-6-10/h3-6H,7H2,1-2H3,(H,13,16)(H,14,17)
Definition date:	2022-09-06
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	N'-acetyl-2-[(4-chlorophenyl)(methyl)amino]acetohydrazide (non-preferred name)

XE6

XE6
Name:	4-amino-1-(2-O-methyl-5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one
Formula:	C10 H16 N3 O8 P
SMILES:	O=P(O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(OC)C1O
InChi:	InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m0/s1
Definition date:	2022-11-14
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	4-amino-1-(2-O-methyl-5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one

ZI9

ZI9
Name:	3-[(6-ethynyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-bis(fluoranyl)benzamide
Formula:	C16 H9 F2 N3 O2 S
SMILES:	NC(=O)c1c(F)ccc(OCc2sc3ncc(cc3n2)C#C)c1F
InChi:	InChI=1S/C16H9F2N3O2S/c1-2-8-5-10-16(20-6-8)24-12(21-10)7-23-11-4-3-9(17)13(14(11)18)15(19)22/h1,3-6H,7H2,(H2,19,22)
Definition date:	2023-01-05
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	3-[(6-ethynyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-bis(fluoranyl)benzamide

WHQ

WHQ
Name:	(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide
Formula:	C21 H18 Cl F N4 O2 S
SMILES:	Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC)c2cc1COC
InChi:	InChI=1S/C21H18ClFN4O2S/c1-24-21(28)19-8-14(11-30-19)27-18-7-13(10-29-2)17(6-12(18)9-25-27)26-20-15(22)4-3-5-16(20)23/h3-9,11,26H,10H2,1-2H3,(H,24,28)
Definition date:	2022-09-09
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide

ZLE

ZLE
Name:	~{N}-[3-(2-azanylpyridin-4-yl)phenyl]propanamide
Formula:	C14 H15 N3 O
SMILES:	CCC(=O)Nc1cccc(c1)c2ccnc(N)c2
InChi:	InChI=1S/C14H15N3O/c1-2-14(18)17-12-5-3-4-10(8-12)11-6-7-16-13(15)9-11/h3-9H,2H2,1H3,(H2,15,16)(H,17,18)
Definition date:	2023-06-28
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	~{N}-[3-(2-azanylpyridin-4-yl)phenyl]propanamide

WKZ

WKZ
Name:	(4P)-4-{2-[4-(1H-imidazol-1-yl)phenyl]-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]-1H-pyrrol-1-yl}-3-methylbenzamide
Formula:	C27 H25 N5 O3 S
SMILES:	O=C1SCCN1C(=O)CCc1ccc(c2ccc(cc2)n2ccnc2)n1c1ccc(cc1C)C(N)=O
InChi:	InChI=1S/C27H25N5O3S/c1-18-16-20(26(28)34)4-9-23(18)32-22(8-11-25(33)31-14-15-36-27(31)35)7-10-24(32)19-2-5-21(6-3-19)30-13-12-29-17-30/h2-7,9-10,12-13,16-17H,8,11,14-15H2,1H3,(H2,28,34)
Definition date:	2022-09-22
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	(4P)-4-{2-[4-(1H-imidazol-1-yl)phenyl]-5-[3-oxo-3-(2-oxo-1,3-thiazolidin-3-yl)propyl]-1H-pyrrol-1-yl}-3-methylbenzamide

T6X

T6X
Name:	(2R)-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Formula:	C27 H36 N6 O
SMILES:	CC[CH](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c4ncn(C(C)C)c4n1
InChi:	InChI=1S/C27H36N6O/c1-4-22(17-34)30-27-31-25(24-26(32-27)33(18-29-24)19(2)3)28-16-9-5-6-11-20-13-10-14-21-12-7-8-15-23(20)21/h7-8,10,12-15,18-19,22,34H,4-6,9,11,16-17H2,1-3H3,(H2,28,30,31,32)/t22-/m1/s1
Definition date:	2022-12-21
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	(2~{R})-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

J8I

J8I
Name:	~{N}-phenyl-~{N}-[1-[2-(4-sulfamoylphenyl)ethyl]piperidin-4-yl]propanamide
Formula:	C22 H29 N3 O3 S
SMILES:	CCC(=O)N(C1CCN(CC1)CCc2ccc(cc2)[S](N)(=O)=O)c3ccccc3
InChi:	InChI=1S/C22H29N3O3S/c1-2-22(26)25(19-6-4-3-5-7-19)20-13-16-24(17-14-20)15-12-18-8-10-21(11-9-18)29(23,27)28/h3-11,20H,2,12-17H2,1H3,(H2,23,27,28)
Definition date:	2023-08-07
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	~{N}-phenyl-~{N}-[1-[2-(4-sulfamoylphenyl)ethyl]piperidin-4-yl]propanamide

A0X

A0X
Name:	4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
Formula:	C35 H32 F3 N7 O3
SMILES:	Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCCCCNC(=O)c5ccc6ncc(C#Cc(c4)c3C)n6n5)cc(c2)C(F)(F)F
InChi:	InChI=1S/C35H32F3N7O3/c1-22-20-44(21-41-22)28-16-25(35(36,37)38)15-26(17-28)42-33(46)30-18-29-14-24(23(30)2)8-9-27-19-40-32-11-10-31(43-45(27)32)34(47)39-12-6-4-3-5-7-13-48-29/h10-11,14-21H,3-7,12-13H2,1-2H3,(H,39,47)(H,42,46)
Definition date:	2023-05-10
Last modified:	2023-09-15
Release date:	2023-09-20

A4U

A4U
Name:	N-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
Formula:	C39 H45 N7 O3
SMILES:	CN1CCN(CC1)Cc2cc(NC(=O)c3cc4OCCCCCCCNC(=O)c5ccc6ncc(C#Cc(c4)c3C)n6n5)cc(c2)C7CC7
InChi:	InChI=1S/C39H45N7O3/c1-27-30-10-11-33-25-41-37-13-12-36(43-46(33)37)39(48)40-14-6-4-3-5-7-19-49-34(23-30)24-35(27)38(47)42-32-21-28(20-31(22-32)29-8-9-29)26-45-17-15-44(2)16-18-45/h12-13,20-25,29H,3-9,14-19,26H2,1-2H3,(H,40,48)(H,42,47)
Definition date:	2023-05-10
Last modified:	2023-09-15
Release date:	2023-09-20

A6X

A6X
Name:	4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-11-oxo-5-oxa-10,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
Formula:	C34 H31 F3 N8 O3
SMILES:	Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCNC(=O)CCNC5=Nn6c(C=C5)ncc6C#Cc(c4)c3C)cc(c2)C(F)(F)F
InChi:	InChI=1S/C34H31F3N8O3/c1-21-19-44(20-41-21)27-15-24(34(35,36)37)14-25(16-27)42-33(47)29-17-28-13-23(22(29)2)5-6-26-18-40-31-8-7-30(43-45(26)31)38-11-9-32(46)39-10-3-4-12-48-28/h7-8,13-20H,3-4,9-12H2,1-2H3,(H,38,43)(H,39,46)(H,42,47)
Definition date:	2023-05-10
Last modified:	2023-09-15
Release date:	2023-09-20

KNF

KNF
Name:	Olorinab
Formula:	C18 H23 N5 O3
SMILES:	CC(C)(C)[CH](CO)NC(=O)c1nn(c2c[n+]([O-])ccn2)c3[CH]4C[CH]4Cc13
InChi:	InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1
Synonyms:	(2~{S},4~{S})-~{N}-[(2~{S})-3,3-dimethyl-1-oxidanyl-butan-2-yl]-9-(4-oxidanylpyrazin-2-yl)-8,9-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),7-diene-7-carboxamide
Definition date:	2022-10-03
Last modified:	2023-09-15
Release date:	2023-05-10
Identifier:	(2~{S},4~{S})-~{N}-[(2~{S})-3,3-dimethyl-1-oxidanyl-butan-2-yl]-9-(4-oxidanidylpyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),7-diene-7-carboxamide

KOX

KOX
Name:	4-[(2-chlorophenyl)methylsulfanyl]-5~{H}-pyrimidin-2-one
Formula:	C11 H9 Cl N2 O S
SMILES:	Clc1ccccc1CSC2=NC(=O)N=CC2
InChi:	InChI=1S/C11H9ClN2OS/c12-9-4-2-1-3-8(9)7-16-10-5-6-13-11(15)14-10/h1-4,6H,5,7H2
Definition date:	2022-06-01
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	4-[(2-chlorophenyl)methylsulfanyl]-5~{H}-pyrimidin-2-one

KYR

KYR
Name:	4-(4-methylphenyl)-1~{H}-quinazolin-2-one
Formula:	C15 H12 N2 O
SMILES:	Cc1ccc(cc1)C2=NC(=O)Nc3ccccc23
InChi:	InChI=1S/C15H12N2O/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)16-15(18)17-14/h2-9H,1H3,(H,16,17,18)
Definition date:	2022-06-07
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	4-(4-methylphenyl)-1~{H}-quinazolin-2-one

FW3

FW3
Name:	2-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine
Formula:	C27 H28 Cl N3 O2 S2
SMILES:	Clc1cc(CNCCC2CCN(CC2)[S](=O)(=O)c3ccc4ncsc4c3)ccc1c5ccccc5
InChi:	InChI=1S/C27H28ClN3O2S2/c28-25-16-21(6-8-24(25)22-4-2-1-3-5-22)18-29-13-10-20-11-14-31(15-12-20)35(32,33)23-7-9-26-27(17-23)34-19-30-26/h1-9,16-17,19-20,29H,10-15,18H2
Definition date:	2023-07-20
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	2-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine

FWU

FWU
Name:	~{N}-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]isoquinoline-5-sulfonamide
Formula:	C27 H28 Cl N3 O2 S
SMILES:	Clc1cc(CNCCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4
InChi:	InChI=1S/C27H28ClN3O2S/c28-26-18-21(12-13-24(26)22-8-3-1-4-9-22)19-29-15-5-2-6-16-31-34(32,33)27-11-7-10-23-20-30-17-14-25(23)27/h1,3-4,7-14,17-18,20,29,31H,2,5-6,15-16,19H2
Definition date:	2023-07-20
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	~{N}-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]isoquinoline-5-sulfonamide

LFI

LFI
Name:	1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one
Formula:	C12 H18 Br3 N3 O3
SMILES:	BrCCC(=O)N1CN(CN(C1)C(=O)CCBr)C(=O)CCBr
InChi:	InChI=1S/C12H18Br3N3O3/c13-4-1-10(19)16-7-17(11(20)2-5-14)9-18(8-16)12(21)3-6-15/h1-9H2
Synonyms:	Chemical crosslinker
Definition date:	2022-07-01
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one

IC2

IC2
Name:	5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
Formula:	C20 H17 F3 N4 O2 S
SMILES:	CC1(C)N(Cc2c[nH]c3ncccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
InChi:	InChI=1S/C20H17F3N4O2S/c1-19(2)17(28)27(13-5-7-14(8-6-13)30-20(21,22)23)18(29)26(19)11-12-10-25-16-15(12)4-3-9-24-16/h3-10H,11H2,1-2H3,(H,24,25)
Definition date:	2023-07-28
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	5,5-dimethyl-1-(1~{H}-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

ICV

ICV
Name:	5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
Formula:	C20 H17 F3 N4 O4 S
SMILES:	CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F
InChi:	InChI=1S/C20H17F3N4O4S/c1-19(2)17(28)27(13-3-5-14(6-4-13)32(30,31)20(21,22)23)18(29)26(19)11-12-7-9-24-16-15(12)8-10-25-16/h3-10H,11H2,1-2H3,(H,24,25)
Definition date:	2023-07-28
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	5,5-dimethyl-1-(1~{H}-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione

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