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Y5T

Y5T
Name:	2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide
Formula:	C13 H10 Cl N3 O3
SMILES:	Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn1
InChi:	InChI=1S/C13H10ClN3O3/c1-8-6-9(4-5-15-8)16-13(18)11-7-10(17(19)20)2-3-12(11)14/h2-7H,1H3,(H,15,16,18)
Definition date:	2023-01-05
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide

Y5X

Y5X
Name:	2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide
Formula:	C12 H7 Cl F N3 O3
SMILES:	O=C(Nc1cc(F)cnc1)c1cc(ccc1Cl)[N+]([O-])=O
InChi:	InChI=1S/C12H7ClFN3O3/c13-11-2-1-9(17(19)20)4-10(11)12(18)16-8-3-7(14)5-15-6-8/h1-6H,(H,16,18)
Definition date:	2023-01-05
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide

Y62

Y62
Name:	2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide
Formula:	C13 H7 Cl N4 O3
SMILES:	O=C(Nc1ccc(cn1)C#N)c1cc(ccc1Cl)[N+]([O-])=O
InChi:	InChI=1S/C13H7ClN4O3/c14-11-3-2-9(18(20)21)5-10(11)13(19)17-12-4-1-8(6-15)7-16-12/h1-5,7H,(H,16,17,19)
Definition date:	2023-01-05
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide

ZUV

ZUV
Name:	ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate
Formula:	C17 H31 F N O4 P
SMILES:	FP(=O)(CCCCCCCCCCOC(=O)NCCC#C)OCC
InChi:	InChI=1S/C17H31FNO4P/c1-3-5-14-19-17(20)22-15-12-10-8-6-7-9-11-13-16-24(18,21)23-4-2/h1H,4-16H2,2H3,(H,19,20)/t24-/m1/s1
Definition date:	2023-04-04
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate

TN9

TN9
Name:	N-[[1-[2-[2-(2-hexoxyethoxy)ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl]-1-(1H-1,2,3-triazol-4-yl)-N-(2H-1,2,3-triazol-4-ylmethyl)methanamine
Formula:	C21 H36 N10 O3
SMILES:	CCCCCCOCCOCCOCCn1cc(CN(Cc2cn[nH]n2)Cc3c[nH]nn3)nn1
InChi:	InChI=1S/C21H36N10O3/c1-2-3-4-5-7-32-9-11-34-12-10-33-8-6-31-18-21(26-29-31)17-30(15-19-13-22-27-24-19)16-20-14-23-28-25-20/h13-14,18H,2-12,15-17H2,1H3,(H,22,24,27)(H,23,25,28)
Definition date:	2023-04-27
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	~{N}-[[1-[2-[2-(2-hexoxyethoxy)ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl]-1-(1~{H}-1,2,3-triazol-4-yl)-~{N}-(2~{H}-1,2,3-triazol-4-ylmethyl)methanamine

VQ9

VQ9
Name:	2-[methyl(methylsulfonyl)amino]-~{N}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
Formula:	C26 H27 F3 N4 O5 S2
SMILES:	CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F)[S](C)(=O)=O
InChi:	InChI=1S/C26H27F3N4O5S2/c1-31(39(2,35)36)24-9-4-3-8-23(24)25(34)30-20-10-12-22(13-11-20)40(37,38)33-16-14-32(15-17-33)21-7-5-6-19(18-21)26(27,28)29/h3-13,18H,14-17H2,1-2H3,(H,30,34)
Definition date:	2023-09-18
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	2-[methyl(methylsulfonyl)amino]-~{N}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide

UJ3

UJ3
Name:	1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea
Formula:	C22 H22 F N3 O3
SMILES:	CC(C)[CH](NC(=O)Nc1ccc2C(=O)NCc2c1)c3oc4ccc(F)cc4c3C
InChi:	InChI=1S/C22H22FN3O3/c1-11(2)19(20-12(3)17-9-14(23)4-7-18(17)29-20)26-22(28)25-15-5-6-16-13(8-15)10-24-21(16)27/h4-9,11,19H,10H2,1-3H3,(H,24,27)(H2,25,26,28)/t19-/m0/s1
Synonyms:	SCHEMBL24756013
Definition date:	2023-09-08
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	1-[(1~{S})-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea

VTF

VTF
Name:	~{N}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
Formula:	C25 H27 N7 O5 S2
SMILES:	CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4nc(C)cc(n4)C#N)[S](C)(=O)=O
InChi:	InChI=1S/C25H27N7O5S2/c1-18-16-20(17-26)29-25(27-18)31-12-14-32(15-13-31)39(36,37)21-10-8-19(9-11-21)28-24(33)22-6-4-5-7-23(22)30(2)38(3,34)35/h4-11,16H,12-15H2,1-3H3,(H,28,33)
Definition date:	2023-09-18
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	~{N}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

VTK

VTK
Name:	2-[methyl(methylsulfonyl)amino]-~{N}-(4-piperidin-1-ylsulfonylphenyl)benzamide
Formula:	C20 H25 N3 O5 S2
SMILES:	CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCCC3)[S](C)(=O)=O
InChi:	InChI=1S/C20H25N3O5S2/c1-22(29(2,25)26)19-9-5-4-8-18(19)20(24)21-16-10-12-17(13-11-16)30(27,28)23-14-6-3-7-15-23/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,21,24)
Definition date:	2023-09-18
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	2-[methyl(methylsulfonyl)amino]-~{N}-(4-piperidin-1-ylsulfonylphenyl)benzamide

SY6

SY6
Name:	N-[(6-cyanopyridin-3-yl)methyl]-5-oxidanyl-2-[(3R)-3-oxidanylpyrrolidin-1-yl]-1,7-naphthyridine-6-carboxamide
Formula:	C20 H18 N6 O3
SMILES:	O[CH]1CCN(C1)c2ccc3c(O)c(ncc3n2)C(=O)NCc4ccc(nc4)C#N
InChi:	InChI=1S/C20H18N6O3/c21-7-13-2-1-12(8-22-13)9-24-20(29)18-19(28)15-3-4-17(25-16(15)10-23-18)26-6-5-14(27)11-26/h1-4,8,10,14,27-28H,5-6,9,11H2,(H,24,29)/t14-/m1/s1
Definition date:	2023-04-18
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	~{N}-[(6-cyanopyridin-3-yl)methyl]-5-oxidanyl-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-1,7-naphthyridine-6-carboxamide

WCK

WCK
Name:	(4P)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine
Formula:	C18 H20 N6 O S
SMILES:	Cc1nc(N)sc1c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1
InChi:	InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)
Definition date:	2023-09-29
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	(4P)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine

SZO

SZO
Name:	5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
Formula:	C22 H18 N2 O4
SMILES:	Cc1c(ccc2N=CN(C(=O)c12)c3ccccc3)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C22H18N2O4/c1-13-15(21(27)20-17(25)8-5-9-18(20)26)10-11-16-19(13)22(28)24(12-23-16)14-6-3-2-4-7-14/h2-4,6-7,10-12,25H,5,8-9H2,1H3
Definition date:	2023-04-19
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one

ZM5

ZM5
Name:	(2R)-2-(tridecanoyloxy)propyl hexadecanoate
Formula:	C32 H62 O5
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCCCCC
InChi:	InChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(34)36-29-30(28-33)37-32(35)27-25-23-21-18-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m1/s1
Synonyms:	(3-oxidanyl-2-tridecanoyloxy-propyl) hexadecanoate
Definition date:	2024-01-22
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	(3-oxidanyl-2-tridecanoyloxy-propyl) hexadecanoate

VIJ

VIJ
Name:	2-[[(~{E})-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
Formula:	C21 H23 N O3
SMILES:	CCCCCc1ccc(C=CC(=O)Nc2ccccc2C(O)=O)cc1
InChi:	InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+
Synonyms:	N-(p-Amylcinnamoyl)anthranilic acid
Definition date:	2023-09-13
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	2-[[(~{E})-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid

VY9

VY9
Name:	(3R)-3-(2-hydroxy-2-oxoethylamino)decanoic acid
Formula:	C12 H23 N O4
SMILES:	CCCCCCC[CH](CC(O)=O)NCC(O)=O
InChi:	InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-10(8-11(14)15)13-9-12(16)17/h10,13H,2-9H2,1H3,(H,14,15)(H,16,17)
Definition date:	2023-09-03
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	(3~{R})-3-(2-hydroxy-2-oxoethylamino)decanoic acid

V3X

V3X
Name:	(2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide
Formula:	C16 H21 F N2 O2 S
SMILES:	CC(C)[CH](S)C(=O)N[CH](CO)Cc1c[nH]c2cccc(F)c12
InChi:	InChI=1S/C16H21FN2O2S/c1-9(2)15(22)16(21)19-11(8-20)6-10-7-18-13-5-3-4-12(17)14(10)13/h3-5,7,9,11,15,18,20,22H,6,8H2,1-2H3,(H,19,21)/t11-,15-/m0/s1
Definition date:	2023-07-05
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	(2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide

A2U

A2U
Name:	S-Ethyl-CoA
Formula:	C23 H40 N7 O16 P3 S
SMILES:	CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C23H40N7O16P3S/c1-4-50-8-7-25-14(31)5-6-26-21(34)18(33)23(2,3)10-43-49(40,41)46-48(38,39)42-9-13-17(45-47(35,36)37)16(32)22(44-13)30-12-29-15-19(24)27-11-28-20(15)30/h11-13,16-18,22,32-33H,4-10H2,1-3H3,(H,25,31)(H,26,34)(H,38,39)(H,40,41)(H2,24,27,28)(H2,35,36,37)/t13-,16-,17-,18+,22+/m1/s1
Definition date:	2023-07-17
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	[[(2~{R},3~{S},4~{R},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-(2-ethylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate

Q9O

Q9O
Name:	4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol
Formula:	C15 H17 N O2 S
SMILES:	CN(C)Cc1ccccc1Sc2ccc(O)cc2O
InChi:	InChI=1S/C15H17NO2S/c1-16(2)10-11-5-3-4-6-14(11)19-15-8-7-12(17)9-13(15)18/h3-9,17-18H,10H2,1-2H3
Definition date:	2023-08-29
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol

C74

C74
Name:	4-[5-[3-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
Formula:	C16 H15 N4 O4 S
SMILES:	O=[S+](=O)Oc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
InChi:	InChI=1S/C16H15N4O4S/c21-25(22)24-12-3-1-2-11(8-12)13-9-17-15-14(13)16(19-10-18-15)20-4-6-23-7-5-20/h1-3,8-10H,4-7H2,(H,17,18,19)/q+1
Definition date:	2023-05-23
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	4-[5-[3-[bis(oxidanylidene)-$l^{5}-sulfanyl]oxyphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine

S7L

S7L
Name:	1-(phenylmethyl)-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
Formula:	C24 H22 N2
SMILES:	C(c1ccccc1)[n+]2ccc(cc2)c3cc[n+](Cc4ccccc4)cc3
InChi:	InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2
Definition date:	2023-04-11
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	1-(phenylmethyl)-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium

S8I

S8I
Name:	1-ethyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium
Formula:	C14 H18 N2
SMILES:	CC[n+]1ccc(cc1)c2cc[n+](CC)cc2
InChi:	InChI=1S/C14H18N2/c1-3-15-9-5-13(6-10-15)14-7-11-16(4-2)12-8-14/h5-12H,3-4H2,1-2H3/q+2
Definition date:	2023-04-11
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	1-ethyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium

DQC

DQC
Name:	7-nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
Formula:	C9 H4 N4 O4
SMILES:	[O-][N+](=O)c1c(C#N)cc2c(c1)NC(=O)C(=O)N2
InChi:	InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)
Definition date:	2008-01-03
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	7-nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile

GXF

GXF
Name:	5'-S-{3-[N'-(4'-chloro[1,1'-biphenyl]-3-yl)carbamimidamido]propyl}-5'-thioadenosine
Formula:	C26 H29 Cl N8 O3 S
SMILES:	Clc1ccc(cc1)c1cc(ccc1)NC(=N)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C26H29ClN8O3S/c27-17-7-5-15(6-8-17)16-3-1-4-18(11-16)34-26(29)30-9-2-10-39-12-19-21(36)22(37)25(38-19)35-14-33-20-23(28)31-13-32-24(20)35/h1,3-8,11,13-14,19,21-22,25,36-37H,2,9-10,12H2,(H2,28,31,32)(H3,29,30,34)/t19-,21-,22-,25-/m1/s1
Definition date:	2023-05-01
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	5'-S-{3-[N'-(4'-chloro[1,1'-biphenyl]-3-yl)carbamimidamido]propyl}-5'-thioadenosine

A1H5E

A1H5E
Name:	[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
Formula:	C14 H28 O8 S
SMILES:	CCCCCCCCO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C14H28O8S/c1-2-3-4-5-6-7-8-21-14-13(17)12(16)11(15)10(22-14)9-23(18,19)20/h10-17H,2-9H2,1H3,(H,18,19,20)/t10-,11-,12+,13-,14+/m1/s1
Definition date:	2024-02-27
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid

HIY

HIY
Name:	5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine
Formula:	C19 H23 N7 O4 S
SMILES:	Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)Nc2ccccc2)C(O)C1O
InChi:	InChI=1S/C19H23N7O4S/c20-16-13-17(23-9-22-16)26(10-24-13)18-15(28)14(27)12(30-18)8-31-7-6-21-19(29)25-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,27-28H,6-8H2,(H2,20,22,23)(H2,21,25,29)/t12-,14-,15-,18-/m1/s1
Definition date:	2023-05-01
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine

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