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XIU

XIU
Name:	2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide
Formula:	C24 H19 Cl N6 O
SMILES:	Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc4)c5[nH]cnc5)c1
InChi:	InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)
Synonyms:	CCF0058981
Definition date:	2023-11-03
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide

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

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

Y5F

Y5F
Name:	2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide
Formula:	C13 H7 Cl N4 O3
SMILES:	O=C(Nc1cc(cnc1)C#N)c1cc(ccc1Cl)[N+]([O-])=O
InChi:	InChI=1S/C13H7ClN4O3/c14-12-2-1-10(18(20)21)4-11(12)13(19)17-9-3-8(5-15)6-16-7-9/h1-4,6-7H,(H,17,19)
Definition date:	2023-01-05
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide

Y5O

Y5O
Name:	2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide
Formula:	C13 H7 Cl N4 O3
SMILES:	N#Cc1ccc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)cn1
InChi:	InChI=1S/C13H7ClN4O3/c14-12-4-3-10(18(20)21)5-11(12)13(19)17-9-2-1-8(6-15)16-7-9/h1-5,7H,(H,17,19)
Definition date:	2023-01-05
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	2-chloro-N-(6-cyanopyridin-3-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

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

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

ZRJ

ZRJ
Name:	tert-butyl (2S)-2-amino-2-(3,5-dimethoxyphenyl)acetate
Formula:	C14 H21 N O4
SMILES:	COc1cc(OC)cc(c1)[CH](N)C(=O)OC(C)(C)C
InChi:	InChI=1S/C14H21NO4/c1-14(2,3)19-13(16)12(15)9-6-10(17-4)8-11(7-9)18-5/h6-8,12H,15H2,1-5H3/t12-/m0/s1
Synonyms:	~{tert}-butyl 2-azanyl-2-(3,5-dimethoxyphenyl)ethanoate
Definition date:	2024-01-22
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	~{tert}-butyl 2-azanyl-2-(3,5-dimethoxyphenyl)ethanoate

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

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

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

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

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

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

KJ9

KJ9
Name:	(2R,5S,8S)-2,5-dihydroxy-5,10-dioxo-8-[(undecanoyloxy)methyl]-4,6,9-trioxa-5lambda~5~-phosphahenicosan-1-yl 3-deoxy-alpha-L-altro-oct-2-ulopyranosidonic acid
Formula:	C37 H69 O17 P
SMILES:	CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(O)COC1(CC(O)C(O)C(O1)C(O)CO)C(=O)O
InChi:	InChI=1S/C37H69O17P/c1-3-5-7-9-11-13-15-17-19-21-33(43)53-29(26-49-32(42)20-18-16-14-12-10-8-6-4-2)27-52-55(47,48)51-25-28(39)24-50-37(36(45)46)22-30(40)34(44)35(54-37)31(41)23-38/h28-31,34-35,38-41,44H,3-27H2,1-2H3,(H,45,46)(H,47,48)/t28-,29+,30+,31+,34-,35+,37+/m1/s1
Definition date:	2023-08-14
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	(2R,5S,8S)-2,5-dihydroxy-5,10-dioxo-8-[(undecanoyloxy)methyl]-4,6,9-trioxa-5lambda~5~-phosphahenicosan-1-yl 3-deoxy-alpha-L-altro-oct-2-ulopyranosidonic acid

A1AF7

A1AF7
Name:	(19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate
Formula:	C40 H77 O10 P
SMILES:	O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC/C=CCCCCCCCC
InChi:	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38-/m1/s1
Definition date:	2024-02-28
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	(19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate

A1AHB

A1AHB
Name:	(1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
Formula:	C44 H58 N8 O5 S
SMILES:	CN1CCN(CC1)c1cc(c(nc1)C(C)OC)c1n(CC)c2ccc3cc2c1CC(C)(C)COC(=O)C1CCCN(N1)C(=O)C(Cc1nc3cs1)NC(=O)C1CC1C
InChi:	InChI=1S/C44H58N8O5S/c1-8-51-37-12-11-28-19-31(37)33(40(51)32-20-29(23-45-39(32)27(3)56-7)50-16-14-49(6)15-17-50)22-44(4,5)25-57-43(55)34-10-9-13-52(48-34)42(54)35(21-38-46-36(28)24-58-38)47-41(53)30-18-26(30)2/h11-12,19-20,23-24,26-27,30,34-35,48H,8-10,13-18,21-22,25H2,1-7H3,(H,47,53)/t26-,27+,30+,34+,35-/m0/s1
Definition date:	2024-03-06
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	(1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name)

A1AHE

A1AHE
Name:	N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide
Formula:	C22 H18 F2 N4 O5 S
SMILES:	CNS(=O)(=O)Nc1nccc(CC2=C(C)c3ccc(cc3OC2=O)Oc2ncccc2F)c1F
InChi:	InChI=1S/C22H18F2N4O5S/c1-12-15-6-5-14(32-21-17(23)4-3-8-27-21)11-18(15)33-22(29)16(12)10-13-7-9-26-20(19(13)24)28-34(30,31)25-2/h3-9,11,25H,10H2,1-2H3,(H,26,28)
Definition date:	2024-03-07
Last modified:	2024-04-12
Release date:	2024-04-17
Identifier:	N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide

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

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

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