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NN6

NN6
Name:	~{N}-[azanyl(azanylidene)methylidene]-5-fluoranyl-8-[2,4,6-tris(fluoranyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide
Formula:	C17 H14 F4 N4 O
SMILES:	NC(N)=N/C(=O)N1CCc2c(C1)c(ccc2F)c1c(F)cc(F)cc1F
InChi:	InChI=1S/C17H14F4N4O/c18-8-5-13(20)15(14(21)6-8)10-1-2-12(19)9-3-4-25(7-11(9)10)17(26)24-16(22)23/h1-2,5-6H,3-4,7H2,(H4,22,23,24,26)
Definition date:	2022-04-06
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	N-(diaminomethylidene)-5-fluoro-8-(2,4,6-trifluorophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

O50

O50
Name:	2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide
Formula:	C23 H20 N6 O
SMILES:	O=C(Nc1ccc(cn1)c1cnccn1)Cc1cc(C)c(nc1)c1ccnc(C)c1
InChi:	InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)
Definition date:	2022-04-22
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide

OH6

OH6
Name:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{Z})-hexadec-9-enethioate
Formula:	C37 H64 N7 O17 P3 S
SMILES:	CCCCCCC=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
InChi:	InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9-/t26-,30-,31+,32+,36-/m1/s1
Synonyms:	Palmitoleoyl-CoA
Definition date:	2022-05-02
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-hexadec-9-enethioate (non-preferred name)

4Q6

4Q6
Name:	(2Z)-2-[[4,5-bis(bromanyl)-1H-pyrrol-2-yl]carbonylimino]-3-(phenylmethyl)-1,3-benzothiazole-6-carboxylic acid
Formula:	C20 H13 Br2 N3 O3 S
SMILES:	OC(=O)c1ccc2N(Cc3ccccc3)C(Sc2c1)=NC(=O)c4[nH]c(Br)c(Br)c4
InChi:	InChI=1S/C20H13Br2N3O3S/c21-13-9-14(23-17(13)22)18(26)24-20-25(10-11-4-2-1-3-5-11)15-7-6-12(19(27)28)8-16(15)29-20/h1-9,23H,10H2,(H,27,28)/b24-20-
Definition date:	2021-07-07
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	(2~{Z})-2-[[4,5-bis(bromanyl)-1~{H}-pyrrol-2-yl]carbonylimino]-3-(phenylmethyl)-1,3-benzothiazole-6-carboxylic acid

4QR

4QR
Name:	2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid
Formula:	C22 H15 Cl2 N3 O6 S
SMILES:	Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4cccc(c4)C(O)=O)c3n2)C(O)=O)c(Cl)c1Cl
InChi:	InChI=1S/C22H15Cl2N3O6S/c1-9-15(23)16(24)18(25-9)19(28)27-22-26-17-13(6-12(21(31)32)7-14(17)34-22)33-8-10-3-2-4-11(5-10)20(29)30/h2-7,25H,8H2,1H3,(H,29,30)(H,31,32)(H,26,27,28)
Definition date:	2021-07-07
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid

4QU

4QU
Name:	11-methyl-3-(pyridin-3-ylmethyl)-4H-pyrimido[5'',4'':5',6']pyrido[2',3':4,5]pyrimido[1,2-b]pyridine-4,6(3H)-dione
Formula:	C20 H14 N6 O2
SMILES:	CC1=CC=CN2C(=O)c3cc4C(=O)N(Cc5cccnc5)C=Nc4nc3N=C12
InChi:	InChI=1S/C20H14N6O2/c1-12-4-3-7-26-18(12)24-17-15(20(26)28)8-14-16(23-17)22-11-25(19(14)27)10-13-5-2-6-21-9-13/h2-9,11H,10H2,1H3
Definition date:	2021-08-03
Last modified:	2022-07-15
Release date:	2022-07-20

4R3

4R3
Name:	2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid
Formula:	C14 H9 Cl2 N3 O4 S
SMILES:	Cc1[nH]c(C(=O)Nc2sc3cc(C(O)=O)c(O)cc3n2)c(Cl)c1Cl
InChi:	InChI=1S/C14H9Cl2N3O4S/c1-4-9(15)10(16)11(17-4)12(21)19-14-18-6-3-7(20)5(13(22)23)2-8(6)24-14/h2-3,17,20H,1H3,(H,22,23)(H,18,19,21)
Definition date:	2021-07-07
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid

4VX

4VX
Name:	5-[[(2R)-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
Formula:	C22 H17 Br N2 O2 S2
SMILES:	ONC(=O)c1sc(Cn2c3C[CH](Sc3c4cc(Br)ccc24)c5ccccc5)cc1
InChi:	InChI=1S/C22H17BrN2O2S2/c23-14-6-8-17-16(10-14)21-18(11-20(29-21)13-4-2-1-3-5-13)25(17)12-15-7-9-19(28-15)22(26)24-27/h1-10,20,27H,11-12H2,(H,24,26)/t20-/m1/s1
Definition date:	2021-07-07
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	5-[[(2~{R})-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-~{N}-oxidanyl-thiophene-2-carboxamide

4WB

4WB
Name:	5-[[(2R)-2-(3-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
Formula:	C25 H26 Cl N3 O2 S
SMILES:	CN1CCC2(CC1)[CH](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5cccc(Cl)c5
InChi:	InChI=1S/C25H26ClN3O2S/c1-28-13-11-25(12-14-28)20-7-2-3-8-21(20)29(23(25)17-5-4-6-18(26)15-17)16-19-9-10-22(32-19)24(30)27-31/h2-10,15,23,31H,11-14,16H2,1H3,(H,27,30)/t23-/m1/s1
Definition date:	2021-07-07
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	5-[[(2~{R})-2-(3-chlorophenyl)-1'-methyl-spiro[2~{H}-indole-3,4'-piperidine]-1-yl]methyl]-~{N}-oxidanyl-thiophene-2-carboxamide

5I8

5I8
Name:	2-(4,6-dimethylpyrimidin-2-yl)-3H-isoindol-1-imine
Formula:	C14 H14 N4
SMILES:	Cc1cc(C)nc(n1)N2Cc3ccccc3C2=N
InChi:	InChI=1S/C14H14N4/c1-9-7-10(2)17-14(16-9)18-8-11-5-3-4-6-12(11)13(18)15/h3-7,15H,8H2,1-2H3
Synonyms:	2-(4,6-Dimethylpyrimidin-2-yl)-2,3-dihydro-1H-isoindol-1-imine
Definition date:	2021-07-09
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	2-(4,6-dimethylpyrimidin-2-yl)-3~{H}-isoindol-1-imine

8K3

8K3
Name:	3-(2-azanylethyl)-1H-indole-5-carboxamide
Formula:	C11 H13 N3 O
SMILES:	NCCc1c[nH]c2ccc(cc12)C(N)=O
InChi:	InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
Definition date:	2022-03-08
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	3-(2-azanylethyl)-1~{H}-indole-5-carboxamide

5R4

5R4
Name:	3-[3-(acetyl{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)prop-1-yn-1-yl]benzamide
Formula:	C24 H24 Cl N5 O4
SMILES:	NC(=O)c1cccc(c1)C#CCN(CC1CC(C(O)C1O)n1ccc2c1ncnc2Cl)C(C)=O
InChi:	InChI=1S/C24H24ClN5O4/c1-14(31)29(8-3-5-15-4-2-6-16(10-15)23(26)34)12-17-11-19(21(33)20(17)32)30-9-7-18-22(25)27-13-28-24(18)30/h2,4,6-7,9-10,13,17,19-21,32-33H,8,11-12H2,1H3,(H2,26,34)/t17-,19-,20-,21+/m1/s1
Definition date:	2021-07-23
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	3-[3-(acetyl{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)prop-1-yn-1-yl]benzamide

47Z

47Z
Name:	(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
Formula:	C7 H14 N4
SMILES:	CC(C)[CH](N)c1ncnn1C
InChi:	InChI=1S/C7H14N4/c1-5(2)6(8)7-9-4-10-11(7)3/h4-6H,8H2,1-3H3/t6-/m0/s1
Definition date:	2021-07-22
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	(1~{S})-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine

4EI

4EI
Name:	perfluoroheptanoic acid
Formula:	C7 H F13 O2
SMILES:	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:	InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
Definition date:	2021-07-27
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoic acid

GIY

GIY
Name:	(2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[4-({[5-(pyridin-2-yl)thiophene-2-sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]propanamide
Formula:	C22 H22 N6 O5 S2
SMILES:	O=S(=O)(NCc1cn(nn1)C(Cc1ccc(OC)cc1)C(=O)NO)c1ccc(s1)c1ncccc1
InChi:	InChI=1S/C22H22N6O5S2/c1-33-17-7-5-15(6-8-17)12-19(22(29)26-30)28-14-16(25-27-28)13-24-35(31,32)21-10-9-20(34-21)18-4-2-3-11-23-18/h2-11,14,19,24,30H,12-13H2,1H3,(H,26,29)/t19-/m0/s1
Definition date:	2022-01-02
Last modified:	2022-07-15
Release date:	2022-07-20
Identifier:	(2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[4-({[5-(pyridin-2-yl)thiophene-2-sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]propanamide

RXI

RXI
Name:	(6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
Formula:	C18 H20 N6 O4
SMILES:	O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1Cc2nnc(C)n2CC1C(=O)O
InChi:	InChI=1S/C18H20N6O4/c1-10-21-22-15-9-24(14(17(26)27)8-23(10)15)16(25)11-2-4-12(5-3-11)19-18(28)20-13-6-7-13/h2-5,13-14H,6-9H2,1H3,(H,26,27)(H2,19,20,28)/t14-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-11
Release date:	2022-07-13
Identifier:	(4S,6S)-7-[4-(cyclopropylcarbamamido)benzoyl]-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

WXD

WXD
Name:	5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C14 H20 N4 O2 S
SMILES:	c3(N1CCCC(C1)S(C)(=O)=O)c2c(CC)cnc2ncn3
InChi:	InChI=1S/C14H20N4O2S/c1-3-10-7-15-13-12(10)14(17-9-16-13)18-6-4-5-11(8-18)21(2,19)20/h7,9,11H,3-6,8H2,1-2H3,(H,15,16,17)/t11-/m0/s1
Definition date:	2020-11-17
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

WXG

WXG
Name:	1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one
Formula:	C11 H13 N5 O S
SMILES:	c1(ncnc2ncnc12)SCCN3C(=O)CCC3
InChi:	InChI=1S/C11H13N5OS/c17-8-2-1-3-16(8)4-5-18-11-9-10(13-6-12-9)14-7-15-11/h6-7H,1-5H2,(H,12,13,14,15)
Definition date:	2020-11-17
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one

RW5

RW5
Name:	[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
Formula:	C18 H20 N4 O2
SMILES:	CC1CCN(C(C1)c1ccc(C)o1)C(=O)c1ncnc2[NH]ccc21
InChi:	InChI=1S/C18H20N4O2/c1-11-6-8-22(14(9-11)15-4-3-12(2)24-15)18(23)16-13-5-7-19-17(13)21-10-20-16/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,19,20,21)/t11-,14-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

WXJ

WXJ
Name:	4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile
Formula:	C14 H12 N6 O
SMILES:	c3c(OCCN1C=2C(=C(N)N=C1)N=CN=2)ccc(c3)C#N
InChi:	InChI=1S/C14H12N6O/c15-7-10-1-3-11(4-2-10)21-6-5-20-9-19-13(16)12-14(20)18-8-17-12/h1-4,8-9H,5-6,16H2
Definition date:	2020-11-17
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile

RWC

RWC
Name:	(3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
Formula:	C21 H21 N3 O4
SMILES:	O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1CC(Cc2ccccc21)C(=O)O
InChi:	InChI=1S/C21H21N3O4/c25-19(13-5-7-16(8-6-13)22-21(28)23-17-9-10-17)24-12-15(20(26)27)11-14-3-1-2-4-18(14)24/h1-8,15,17H,9-12H2,(H,26,27)(H2,22,23,28)/t15-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

WXS

WXS
Name:	4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one
Formula:	C10 H8 N4 O3 S
SMILES:	c2(c1c(ncn1)ncn2)SCC3=C(C)OC(=O)O3
InChi:	InChI=1S/C10H8N4O3S/c1-5-6(17-10(15)16-5)2-18-9-7-8(12-3-11-7)13-4-14-9/h3-4H,2H2,1H3,(H,11,12,13,14)
Definition date:	2020-11-17
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one

RWL

RWL
Name:	9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
Formula:	C9 H8 Cl N7 S
SMILES:	Clc1nc(Cn2cnc3c(N)nc(N)nc23)cs1
InChi:	InChI=1S/C9H8ClN7S/c10-8-14-4(2-18-8)1-17-3-13-5-6(11)15-9(12)16-7(5)17/h2-3H,1H2,(H4,11,12,15,16)
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

WXY

WXY
Name:	(1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
Formula:	C16 H20 N4 O
SMILES:	C4CCC3(CCCN3C(c2c1c(ncc1)ncn2)=O)CC4
InChi:	InChI=1S/C16H20N4O/c21-15(13-12-5-9-17-14(12)19-11-18-13)20-10-4-8-16(20)6-2-1-3-7-16/h5,9,11H,1-4,6-8,10H2,(H,17,18,19)
Definition date:	2020-11-17
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

RWQ

RWQ
Name:	[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
Formula:	C16 H17 F N4 O
SMILES:	Fc1ccc2c3c(ncnc3[NH]c2c1)N1CCCC(CO)C1
InChi:	InChI=1S/C16H17FN4O/c17-11-3-4-12-13(6-11)20-15-14(12)16(19-9-18-15)21-5-1-2-10(7-21)8-22/h3-4,6,9-10,22H,1-2,5,7-8H2,(H,18,19,20)/t10-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol

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