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T9K

T9K
Name:	methyl 2-(4-cyanophenoxy)ethanoate
Formula:	C10 H9 N O3
SMILES:	COC(=O)COc1ccc(cc1)C#N
InChi:	InChI=1S/C10H9NO3/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3
Synonyms:	methyl 2-(4-cyanophenoxy)acetate
Definition date:	2020-12-20
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	methyl 2-(4-cyanophenoxy)ethanoate

T9W

T9W
Name:	2-[4-(2,5-Dioxopyrrolidin-1-yl)phenoxy]acetate
Formula:	C12 H10 N O5
SMILES:	[O-]C(=O)COc1ccc(cc1)N2C(=O)CCC2=O
InChi:	InChI=1S/C12H11NO5/c14-10-5-6-11(15)13(10)8-1-3-9(4-2-8)18-7-12(16)17/h1-4H,5-7H2,(H,16,17)/p-1
Synonyms:	2-[4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenoxy]ethanoic acid
Definition date:	2020-12-20
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	2-[4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenoxy]ethanoate

T9Z

T9Z
Name:	2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol
Formula:	C15 H18 N O2
SMILES:	Oc1c(C[NH+]2CCOCC2)ccc3ccccc13
InChi:	InChI=1S/C15H17NO2/c17-15-13(11-16-7-9-18-10-8-16)6-5-12-3-1-2-4-14(12)15/h1-6,17H,7-11H2/p+1
Definition date:	2020-12-20
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol

U3K

U3K
Name:	~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine
Formula:	C14 H17 N O
SMILES:	CN(Cc1oc(C)cc1)Cc2ccccc2
InChi:	InChI=1S/C14H17NO/c1-12-8-9-14(16-12)11-15(2)10-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
Definition date:	2021-01-19
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine

SWQ

SWQ
Name:	6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Formula:	C12 H10 N4 O S2
SMILES:	CSc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:	InChI=1S/C12H10N4OS2/c1-18-8-3-2-4-9(7-8)19-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
Definition date:	2020-12-02
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

SWT

SWT
Name:	6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Formula:	C12 H10 N4 O S
SMILES:	Cc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1
InChi:	InChI=1S/C12H10N4OS/c1-8-2-4-9(5-3-8)18-11-7-6-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
Definition date:	2020-12-02
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

Y5D

Y5D
Name:	{1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
Formula:	C28 H32 F N9 O2 S
SMILES:	c5c(c4c1c(ncc1)nc(Nc3ccc(C2CCN(C)CC2)c(c3)F)n4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N
InChi:	InChI=1S/C28H32FN9O2S/c1-3-41(39,40)37-17-28(18-37,9-10-30)38-16-20(15-32-38)25-23-6-11-31-26(23)35-27(34-25)33-21-4-5-22(24(29)14-21)19-7-12-36(2)13-8-19/h4-6,11,14-16,19H,3,7-9,12-13,17-18H2,1-2H3,(H2,31,33,34,35)
Definition date:	2021-02-04
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	{1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile

Y5G

Y5G
Name:	{1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
Formula:	C28 H33 N9 O2 S
SMILES:	c5c(c3c4c(nc(Nc2ccc(C1CCN(C)CC1)cc2)n3)ncc4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N
InChi:	InChI=1S/C28H33N9O2S/c1-3-40(38,39)36-18-28(19-36,11-12-29)37-17-22(16-31-37)25-24-8-13-30-26(24)34-27(33-25)32-23-6-4-20(5-7-23)21-9-14-35(2)15-10-21/h4-8,13,16-17,21H,3,9-11,14-15,18-19H2,1-2H3,(H2,30,32,33,34)
Definition date:	2021-02-04
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	{1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile

SXQ

SXQ
Name:	3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
Formula:	C11 H6 Cl2 N4 O S
SMILES:	Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1Cl
InChi:	InChI=1S/C11H6Cl2N4OS/c12-7-2-1-6(5-8(7)13)19-10-4-3-9-14-15-11(18)17(9)16-10/h1-5H,(H,15,18)
Definition date:	2020-12-03
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	6-(3,4-dichlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

TE8

TE8
Name:	(2~{R})-2-(4-phenylphenoxy)propanoic acid
Formula:	C15 H14 O3
SMILES:	C[CH](Oc1ccc(cc1)c2ccccc2)C(O)=O
InChi:	InChI=1S/C15H14O3/c1-11(15(16)17)18-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,16,17)/t11-/m1/s1
Definition date:	2020-12-21
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	(2~{R})-2-(4-phenylphenoxy)propanoic acid

TEH

TEH
Name:	4-(2-phenoxyethanoyl)piperazin-2-one
Formula:	C12 H14 N2 O3
SMILES:	O=C1CN(CCN1)C(=O)COc2ccccc2
InChi:	InChI=1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)9-17-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15)
Definition date:	2020-12-21
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	4-(2-phenoxyethanoyl)piperazin-2-one

TEK

TEK
Name:	~{N}-(1-ethylbenzimidazol-2-yl)ethanamide
Formula:	C11 H13 N3 O
SMILES:	CCn1c(NC(C)=O)nc2ccccc12
InChi:	InChI=1S/C11H13N3O/c1-3-14-10-7-5-4-6-9(10)13-11(14)12-8(2)15/h4-7H,3H2,1-2H3,(H,12,13,15)
Definition date:	2020-12-21
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	~{N}-(1-ethylbenzimidazol-2-yl)ethanamide

XR4

XR4
Name:	N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide)
Formula:	C68 H88 Cl2 F2 N14 O13 S2
SMILES:	c6(C(NC5CCN(C(=O)CCOCCOCCOCCOCCOCCC(N1CCC(CC1)NC(=O)c2c(cc(cc2)Nc3ncc(c(n3)Nc4cc(c(cc4)Cl)NS(C(C)(C)C)(=O)=O)C)F)=O)CC5)=O)ccc(cc6F)Nc7nc(c(C)cn7)Nc8ccc(c(c8)NS(C(C)(C)C)(=O)=O)Cl
InChi:	InChI=1S/C68H88Cl2F2N14O13S2/c1-43-41-73-65(81-61(43)75-49-11-15-53(69)57(39-49)83-100(91,92)67(3,4)5)79-47-9-13-51(55(71)37-47)63(89)77-45-17-23-85(24-18-45)59(87)21-27-95-29-31-97-33-35-99-36-34-98-32-30-96-28-22-60(88)86-25-19-46(20-26-86)78-64(90)52-14-10-48(38-56(52)72)80-66-74-42-44(2)62(82-66)76-50-12-16-54(70)58(40-50)84-101(93,94)68(6,7)8/h9-16,37-42,45-46,83-84H,17-36H2,1-8H3,(H,77,89)(H,78,90)(H2,73,75,79,81)(H2,74,76,80,82)
Definition date:	2021-01-07
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide)

XR7

XR7
Name:	N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide)
Formula:	C44 H50 N4 O11 S2
SMILES:	c1(NS(CC)(=O)=O)ccc(c(c1)C=3c2ccccc2C(N(C=3)C)=O)OCCOCCOCCOCCOc4c(cc(cc4)NS(CC)(=O)=O)C5=CN(C)C(=O)c6ccccc56
InChi:	InChI=1S/C44H50N4O11S2/c1-5-60(51,52)45-31-15-17-41(37(27-31)39-29-47(3)43(49)35-13-9-7-11-33(35)39)58-25-23-56-21-19-55-20-22-57-24-26-59-42-18-16-32(46-61(53,54)6-2)28-38(42)40-30-48(4)44(50)36-14-10-8-12-34(36)40/h7-18,27-30,45-46H,5-6,19-26H2,1-4H3
Definition date:	2021-01-07
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide)

WCD

WCD
Name:	(2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Formula:	C18 H29 N3 O7 S
SMILES:	C(O)C(C)(C)C(O)C(NCCC(NCCSC1C(N2C(CC2C1)=O)C(O)=O)=O)=O
InChi:	InChI=1S/C18H29N3O7S/c1-18(2,9-22)15(25)16(26)20-4-3-12(23)19-5-6-29-11-7-10-8-13(24)21(10)14(11)17(27)28/h10-11,14-15,22,25H,3-9H2,1-2H3,(H,19,23)(H,20,26)(H,27,28)/t10-,11+,14-,15-/m0/s1
Synonyms:	(2R)-pantetheinylated carbapenam
Definition date:	2020-10-12
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	(2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

T0B

T0B
Name:	[(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone
Formula:	C23 H27 N5 O4
SMILES:	COc1cc2nc(nc(N)c2cc1OC)N3CCN([CH]4CCCC[CH]34)C(=O)c5occc5
InChi:	InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1
Definition date:	2020-12-08
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	[(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone

VX8

VX8
Name:	Lumacaftor
Formula:	C24 H18 F2 N2 O5
SMILES:	O=C(O)c1cccc(c1)c1nc(ccc1C)NC(=O)C1(CC1)c1ccc2OC(F)(F)Oc2c1
InChi:	InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)
Synonyms:	3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid
Definition date:	2021-11-20
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid

9S5

9S5
Name:	(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone
Formula:	C19 H24 N6 O2
SMILES:	CC(Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1
InChi:	InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1
Definition date:	2021-10-26
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone

9SS

9SS
Name:	(3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile
Formula:	C18 H19 N7 O
SMILES:	O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)N1CCCC(C#N)C1
InChi:	InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)/t13-/m0/s1
Definition date:	2021-10-26
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	(3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile

9TC

9TC
Name:	(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone
Formula:	C18 H22 N6 O2
SMILES:	O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1
InChi:	InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23)
Definition date:	2021-10-26
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone

BYL

BYL
Name:	(3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol
Formula:	C25 H29 Cl F2 N6 O2
SMILES:	OC1COCC1(C)N1CCC(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3C)ncc2cc1Cl
InChi:	InChI=1S/C25H29ClF2N6O2/c1-14-20(11-30-34(14)21-9-25(21,27)28)32-23-29-10-16-7-18(26)17(8-19(16)31-23)15-3-5-33(6-4-15)24(2)13-36-12-22(24)35/h7-8,10-11,15,21-22,35H,3-6,9,12-13H2,1-2H3,(H,29,31,32)/t21-,22+,24-/m1/s1
Definition date:	2021-11-18
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	(3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol

7VZ

7VZ
Name:	methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
Formula:	C14 H18 Cl N O4 S2
SMILES:	COC(=O)c1cc(c(SC2CCCCC2)cc1Cl)[S](N)(=O)=O
InChi:	InChI=1S/C14H18ClNO4S2/c1-20-14(17)10-7-13(22(16,18)19)12(8-11(10)15)21-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H2,16,18,19)
Definition date:	2021-09-09
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate

GIT

GIT
Name:	[1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate
Formula:	C20 H20 N4 O3
SMILES:	O=C(C)Cn1nnc(c2ccccc2)c1COC(=O)NCc1ccccc1
InChi:	InChI=1S/C20H20N4O3/c1-15(25)13-24-18(19(22-23-24)17-10-6-3-7-11-17)14-27-20(26)21-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,26)
Definition date:	2022-01-01
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	[1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate

6IU

6IU
Name:	N-(2-acetamidoethyl)-2-nitro-ethanamide
Formula:	C6 H11 N3 O4
SMILES:	CC(=O)NCCNC(=O)C[N+]([O-])=O
InChi:	InChI=1S/C6H11N3O4/c1-5(10)7-2-3-8-6(11)4-9(12)13/h2-4H2,1H3,(H,7,10)(H,8,11)
Definition date:	2021-09-17
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	~{N}-(2-acetamidoethyl)-2-nitro-ethanamide

HJR

HJR
Name:	N-[(1R,2R,3R,4S,5R)-4-[(2R,6S)-6-(aminomethyl)oxan-2-yl]oxy-5-azanyl-2-[(2R,4S,5R}-5-methyl-4-(methylamino)-5-oxidanyl-oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
Formula:	C20 H37 F3 N4 O8 S
SMILES:	CN[CH]1C[CH](OC[C]1(C)O)O[CH]2[CH](O)[CH](O[CH]3CCC[CH](CN)O3)[CH](N)C[CH]2N[S](=O)(=O)C(F)(F)F
InChi:	InChI=1S/C20H37F3N4O8S/c1-19(29)9-32-15(7-13(19)26-2)35-18-12(27-36(30,31)20(21,22)23)6-11(25)17(16(18)28)34-14-5-3-4-10(8-24)33-14/h10-18,26-29H,3-9,24-25H2,1-2H3/t10-,11+,12+,13-,14+,15+,16+,17-,18+,19-/m0/s1
Definition date:	2021-01-15
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{R})-4-[(2~{R},6~{S})-6-(aminomethyl)oxan-2-yl]oxy-5-azanyl-2-[(2~{R},4~{S},5~{R})-5-methyl-4-(methylamino)-5-oxidanyl-oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide

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