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VCL

VCL
Name:	3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate
Formula:	C14 H17 Cl N4 S
SMILES:	NC(SCCCc1c[nH]cn1)=NCc2ccc(Cl)cc2
InChi:	InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
Synonyms:	Clobenpropit
Definition date:	2023-07-14
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate

OI3

OI3
Name:	2'-deoxyadenosine 5'-fluoro-diphosphoribose
Formula:	C15 H22 F N5 O13 P2
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3F
InChi:	InChI=1S/C15H22FN5O13P2/c16-7-9(22)5(32-14(7)21-4-20-8-12(17)18-3-19-13(8)21)1-30-35(26,27)34-36(28,29)31-2-6-10(23)11(24)15(25)33-6/h3-7,9-11,14-15,22-25H,1-2H2,(H,26,27)(H,28,29)(H2,17,18,19)/t5-,6-,7-,9-,10-,11-,14-,15-/m1/s1
Synonyms:	[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Definition date:	2022-09-07
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

OI6

OI6
Name:	8-bromoadenosine 5'-diphosphoribose
Formula:	C15 H22 Br N5 O14 P2
SMILES:	Nc1ncnc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O)c(Br)nc12
InChi:	InChI=1S/C15H22BrN5O14P2/c16-15-20-6-11(17)18-3-19-12(6)21(15)13-9(24)7(22)4(33-13)1-31-36(27,28)35-37(29,30)32-2-5-8(23)10(25)14(26)34-5/h3-5,7-10,13-14,22-26H,1-2H2,(H,27,28)(H,29,30)(H2,17,18,19)/t4-,5-,7-,8-,9-,10-,13-,14-/m1/s1
Synonyms:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Definition date:	2022-09-07
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

OIG

OIG
Name:	beta-ethyl-adenosine diphosphate
Formula:	C12 H19 N5 O10 P2
SMILES:	CCO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C12H19N5O10P2/c1-2-24-28(20,21)27-29(22,23)25-3-6-8(18)9(19)12(26-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H,22,23)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
Synonyms:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethyl hydrogen phosphate
Definition date:	2022-09-07
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethyl hydrogen phosphate

WD9

WD9
Name:	2-[(3S)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
Formula:	C23 H28 N8 O
SMILES:	CC(C)c1cnn2c(NCc3ccccc3n4cccn4)nc(O[CH]5CCCNC5)nc12
InChi:	InChI=1S/C23H28N8O/c1-16(2)19-15-27-31-21(19)28-23(32-18-8-5-10-24-14-18)29-22(31)25-13-17-7-3-4-9-20(17)30-12-6-11-26-30/h3-4,6-7,9,11-12,15-16,18,24H,5,8,10,13-14H2,1-2H3,(H,25,28,29)/t18-/m0/s1
Definition date:	2023-05-12
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	2-[(3~{S})-piperidin-3-yl]oxy-8-propan-2-yl-~{N}-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

A1H3U

A1H3U
Name:	1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol
Formula:	C19 H21 N5 O2
SMILES:	OC1CCN(CC1)Cc2ccc(Oc3ccc(cn3)c4[nH]ncc4)cn2
InChi:	InChI=1S/C19H21N5O2/c25-16-6-9-24(10-7-16)13-15-2-3-17(12-20-15)26-19-4-1-14(11-21-19)18-5-8-22-23-18/h1-5,8,11-12,16,25H,6-7,9-10,13H2,(H,22,23)
Synonyms:	LIPID FRAGMENT
Definition date:	2024-02-06
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol

A1H4E

A1H4E
Name:	4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one
Formula:	C16 H22 F3 N3 O2
SMILES:	C[CH]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[CH]3C(F)(F)F
InChi:	InChI=1S/C16H22F3N3O2/c1-11-10-24-7-6-21(11)12-8-14(20-15(23)9-12)22-5-3-2-4-13(22)16(17,18)19/h9,11,13H,2-8,10H2,1H3/t11-,13-/m1/s1
Definition date:	2024-02-13
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[(3~{R})-3-methylmorpholin-4-yl]-2-[(2~{R})-2-(trifluoromethyl)piperidin-1-yl]-3~{H}-pyridin-6-one

A1H4Q

A1H4Q
Name:	5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide
Formula:	C18 H19 Cl N4 O2 S
SMILES:	Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3Cc4ccc(CN)cc4C3)c12
InChi:	InChI=1S/C18H19ClN4O2S/c1-22-11-16(19)15-3-2-4-17(18(15)22)21-26(24,25)23-9-13-6-5-12(8-20)7-14(13)10-23/h2-7,11,21H,8-10,20H2,1H3
Definition date:	2024-02-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	5-(aminomethyl)-~{N}-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide

A1H4R

A1H4R
Name:	3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine
Formula:	C16 H15 Cl2 N3
SMILES:	NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1
InChi:	InChI=1S/C16H15Cl2N3/c17-13-5-1-4-11(15(13)18)12-9-20-14-7-10(3-2-6-19)8-21-16(12)14/h1,4-5,7-9,20H,2-3,6,19H2
Definition date:	2024-02-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	3-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine

HZA

HZA
Name:	2,5,8,11,14,17,20,23,26-nonaoxaoctacosane
Formula:	C19 H40 O9
SMILES:	CCOCCOCCOCCOCCOCCOCCOCCOCCOC
InChi:	InChI=1S/C19H40O9/c1-3-21-6-7-23-10-11-25-14-15-27-18-19-28-17-16-26-13-12-24-9-8-22-5-4-20-2/h3-19H2,1-2H3
Definition date:	2018-07-30
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	2,5,8,11,14,17,20,23,26-nonaoxaoctacosane

YW5

YW5
Name:	2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one
Formula:	C34 H31 F N4 O
SMILES:	CN1CCC(CC1)c1ccc(cc1)c1ccc2CN(C(c3cccc(F)c3)c3nc4ccccc4[NH]3)C(=O)c2c1
InChi:	InChI=1S/C34H31FN4O/c1-38-17-15-24(16-18-38)22-9-11-23(12-10-22)25-13-14-27-21-39(34(40)29(27)20-25)32(26-5-4-6-28(35)19-26)33-36-30-7-2-3-8-31(30)37-33/h2-14,19-20,24,32H,15-18,21H2,1H3,(H,36,37)/t32-/m1/s1
Definition date:	2023-02-27
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one

QW8

QW8
Name:	naphthalene-1,3,6,8-tetrol
Formula:	C10 H8 O4
SMILES:	Oc1cc(O)c2c(O)cc(O)cc2c1
InChi:	InChI=1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H
Synonyms:	1,3,6,8-tetrahydroxynaphthalene
Definition date:	2023-08-30
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	naphthalene-1,3,6,8-tetrol

U56

U56
Name:	N-hydroxycytidine
Formula:	C9 H13 N3 O6
SMILES:	ONC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O
InChi:	InChI=1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6-,7-,8-/m1/s1
Definition date:	2023-08-30
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	N-hydroxycytidine

SYI

SYI
Name:	6-[diethylcarbamoyl(methyl)amino]-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)pyridine-3-carboxamide
Formula:	C15 H19 F3 N8 O2
SMILES:	CCN(CC)C(=O)N(C)c1ccc(C(=O)Nc2nnnn2C)c(n1)C(F)(F)F
InChi:	InChI=1S/C15H19F3N8O2/c1-5-26(6-2)14(28)24(3)10-8-7-9(11(19-10)15(16,17)18)12(27)20-13-21-22-23-25(13)4/h7-8H,5-6H2,1-4H3,(H,20,21,23,27)
Definition date:	2023-04-19
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	6-[diethylcarbamoyl(methyl)amino]-~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)pyridine-3-carboxamide

XUC

XUC
Name:	2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine
Formula:	C21 H26 Cl N3
SMILES:	Clc1ccc(C[CH]2CCCN2C3CCN(CC3)c4ccccn4)cc1
InChi:	InChI=1S/C21H26ClN3/c22-18-8-6-17(7-9-18)16-20-4-3-13-25(20)19-10-14-24(15-11-19)21-5-1-2-12-23-21/h1-2,5-9,12,19-20H,3-4,10-11,13-16H2/t20-/m1/s1
Definition date:	2023-11-13
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine

XUF

XUF
Name:	~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine
Formula:	C19 H26 Br N3 O S
SMILES:	COCCN(CCc1ccc(Br)cc1)C2CCN(CC2)c3sccn3
InChi:	InChI=1S/C19H26BrN3OS/c1-24-14-13-22(10-6-16-2-4-17(20)5-3-16)18-7-11-23(12-8-18)19-21-9-15-25-19/h2-5,9,15,18H,6-8,10-14H2,1H3
Definition date:	2023-11-13
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine

U7I

U7I
Name:	2'-deoxy-2'-fluoro-2'-methyluridine
Formula:	C10 H13 F N2 O5
SMILES:	O=C1NC(=O)N(C=C1)C1OC(CO)C(O)C1(C)F
InChi:	InChI=1S/C10H13FN2O5/c1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t5-,7-,8-,10-/m1/s1
Synonyms:	PSI-6206
Definition date:	2023-08-30
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	2'-deoxy-2'-fluoro-2'-methyluridine

A1ACI

A1ACI
Name:	N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide
Formula:	C27 H33 N5 O4
SMILES:	CC(C)(C)C(NC(C)=O)C(=O)N1CC(O)CC1C(=O)NCc1ccc(c2cc[NH]n2)c2ccccc12
InChi:	InChI=1S/C27H33N5O4/c1-16(33)30-24(27(2,3)4)26(36)32-15-18(34)13-23(32)25(35)28-14-17-9-10-21(22-11-12-29-31-22)20-8-6-5-7-19(17)20/h5-12,18,23-24,34H,13-15H2,1-4H3,(H,28,35)(H,29,31)(H,30,33)/t18-,23+,24-/m1/s1
Definition date:	2024-01-12
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide

XZ0

XZ0
Name:	(2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine
Formula:	C22 H27 Cl2 N3 O
SMILES:	C[CH]1CN(C2CCN(CC2)c3cc(Cl)ccn3)[CH](CO1)Cc4ccc(Cl)cc4
InChi:	InChI=1S/C22H27Cl2N3O/c1-16-14-27(21(15-28-16)12-17-2-4-18(23)5-3-17)20-7-10-26(11-8-20)22-13-19(24)6-9-25-22/h2-6,9,13,16,20-21H,7-8,10-12,14-15H2,1H3/t16-,21-/m0/s1
Definition date:	2023-11-14
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	(2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine

XL0

XL0
Name:	(7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate
Formula:	C40 H75 O10 P
SMILES:	O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC/C=CCCCCCC)CCCCCCC/C=CCCCCCCCC
InChi:	InChI=1S/C40H75O10P/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/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1
Definition date:	2022-11-28
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	(7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate

QPI

QPI
Name:	naphthalene-1,3-diol
Formula:	C10 H8 O2
SMILES:	Oc1cc(O)c2ccccc2c1
InChi:	InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H
Synonyms:	1,3-Dihydroxynaphthalene
Definition date:	2023-08-30
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	naphthalene-1,3-diol

XMO

XMO
Name:	N-hydroxy-5'-O-(2-methylpropanoyl)cytidine
Formula:	C13 H19 N3 O7
SMILES:	CC(C)C(=O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1O
InChi:	InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1
Synonyms:	Molnupiravir
Definition date:	2023-08-30
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	N-hydroxy-5'-O-(2-methylpropanoyl)cytidine

ZF9

ZF9
Name:	adenosine 5'-hexaphosphate
Formula:	C10 H19 N5 O22 P6
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C10H19N5O22P6/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(32-10)1-31-39(21,22)34-41(25,26)36-43(29,30)37-42(27,28)35-40(23,24)33-38(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Definition date:	2023-03-09
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	5'-O-[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]adenosine

OD0

OD0
Name:	(1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol
Formula:	C6 H9 F O3
SMILES:	O[CH]1C=C[CH](F)[CH](O)[CH]1O
InChi:	InChI=1S/C6H9FO3/c7-3-1-2-4(8)6(10)5(3)9/h1-6,8-10H/t3-,4-,5+,6+/m0/s1
Definition date:	2022-09-05
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	(1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol

V7R

V7R
Name:	4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide
Formula:	C12 H18 N2 O3 S
SMILES:	Nc1ccc(cc1)[S](=O)(=O)N[CH]2CC[CH](O)CC2
InChi:	InChI=1S/C12H18N2O3S/c13-9-1-7-12(8-2-9)18(16,17)14-10-3-5-11(15)6-4-10/h1-2,7-8,10-11,14-15H,3-6,13H2/t10-,11-
Definition date:	2023-02-24
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide

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