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R1D

R1D
Name:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
Formula:	C21 H18 F3 N3 O5
SMILES:	COc1c(ccc(c1)CCNC(C=3N=C(c2ccccc2C(F)(F)F)NC(C=3O)=O)=O)O
InChi:	InChI=1S/C21H18F3N3O5/c1-32-15-10-11(6-7-14(15)28)8-9-25-19(30)16-17(29)20(31)27-18(26-16)12-4-2-3-5-13(12)21(22,23)24/h2-7,10,28-29H,8-9H2,1H3,(H,25,30)(H,26,27,31)
Definition date:	2020-01-23
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide

DC1

DC1
Name:	5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE
Formula:	C8 H12 O2
SMILES:	O=C1CC(=O)CC(C)(C)C1
InChi:	InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
Synonyms:	2,2 DIMETHYL,1,6 CYCLOHEXA DIONE
Definition date:	2004-09-14
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	5,5-dimethylcyclohexane-1,3-dione

GE0

GE0
Name:	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(2-oxidanylideneheptadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
Formula:	C38 H68 N7 O17 P3 S
SMILES:	CCCCCCCCCCCCCCCC(=O)CSCCNC(=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/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(46)23-66-21-20-40-29(47)18-19-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-22-28-32(61-63(51,52)53)31(48)37(60-28)45-26-44-30-34(39)42-25-43-35(30)45/h25-26,28,31-33,37,48-49H,4-24H2,1-3H3,(H,40,47)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t28-,31-,32-,33+,37-/m1/s1
Definition date:	2020-08-20
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(2-oxidanylideneheptadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate

H1X

H1X
Name:	2-[(5-tert-butyl-2-methyl-phenyl)sulfonylamino]benzoic acid
Formula:	C18 H21 N O4 S
SMILES:	Cc1ccc(cc1[S](=O)(=O)Nc2ccccc2C(O)=O)C(C)(C)C
InChi:	InChI=1S/C18H21NO4S/c1-12-9-10-13(18(2,3)4)11-16(12)24(22,23)19-15-8-6-5-7-14(15)17(20)21/h5-11,19H,1-4H3,(H,20,21)
Definition date:	2020-10-26
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	2-[(5-~{tert}-butyl-2-methyl-phenyl)sulfonylamino]benzoic acid

H29

H29
Name:	6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyridin-3-amine
Formula:	C12 H13 N3 S
SMILES:	Nc1ccc(nc1)N2CCc3sccc3C2
InChi:	InChI=1S/C12H13N3S/c13-10-1-2-12(14-7-10)15-5-3-11-9(8-15)4-6-16-11/h1-2,4,6-7H,3,5,8,13H2
Definition date:	2020-10-26
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	6-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)pyridin-3-amine

H2C

H2C
Name:	1-[(4-fluorophenyl)methyl]-2,2-bis(oxidanylidene)thieno[3,2-c][1,2]thiazin-4-one
Formula:	C13 H10 F N O3 S2
SMILES:	Fc1ccc(CN2c3ccsc3C(=O)C[S]2(=O)=O)cc1
InChi:	InChI=1S/C13H10FNO3S2/c14-10-3-1-9(2-4-10)7-15-11-5-6-19-13(11)12(16)8-20(15,17)18/h1-6H,7-8H2
Definition date:	2020-10-26
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	1-[(4-fluorophenyl)methyl]-2,2-bis(oxidanylidene)thieno[3,2-c][1,2]thiazin-4-one

H2X

H2X
Name:	4-bromanyl-2-[[2-[(E)-1-(3-methoxyphenyl)ethylideneamino]propan-2-ylamino]methyl]phenol
Formula:	C19 H23 Br N2 O2
SMILES:	COc1cccc(c1)C(C)=NC(C)(C)NCc2cc(Br)ccc2O
InChi:	InChI=1S/C19H23BrN2O2/c1-13(14-6-5-7-17(11-14)24-4)22-19(2,3)21-12-15-10-16(20)8-9-18(15)23/h5-11,21,23H,12H2,1-4H3/b22-13+
Definition date:	2020-10-28
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	4-bromanyl-2-[[2-[(~{E})-1-(3-methoxyphenyl)ethylideneamino]propan-2-ylamino]methyl]phenol

H30

H30
Name:	5'-methoxy-6'-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)spiro[cyclobutane-1,3'-indole]-2'-amine
Formula:	C19 H25 N3 O
SMILES:	COc1cc2c(cc1C3=CCN(C)CCC3)N=C(N)C24CCC4
InChi:	InChI=1S/C19H25N3O/c1-22-9-3-5-13(6-10-22)14-11-16-15(12-17(14)23-2)19(7-4-8-19)18(20)21-16/h6,11-12H,3-5,7-10H2,1-2H3,(H2,20,21)
Definition date:	2020-10-29
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	5'-methoxy-6'-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)spiro[cyclobutane-1,3'-indole]-2'-amine

KKL

KKL
Name:	4-amino-N-[5-(4-ethynylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
Formula:	C17 H12 N4 O2
SMILES:	c1cc(ccc1C(Nc3nnc(c2ccc(cc2)C#C)o3)=O)N
InChi:	InChI=1S/C17H12N4O2/c1-2-11-3-5-13(6-4-11)16-20-21-17(23-16)19-15(22)12-7-9-14(18)10-8-12/h1,3-10H,18H2,(H,19,21,22)
Definition date:	2019-04-19
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	4-amino-N-[5-(4-ethynylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

EWO

EWO
Name:	(4R)-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
Formula:	C12 H12 F N3
SMILES:	Fc1ccc(cc1)[CH]2NCCc3[nH]cnc23
InChi:	InChI=1S/C12H12FN3/c13-9-3-1-8(2-4-9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)/t11-/m1/s1
Definition date:	2020-02-12
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	(4~{R})-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1~{H}-imidazo[4,5-c]pyridine

16M

16M
Name:	(ethylsulfanyl)benzene
Formula:	C8 H10 S
SMILES:	ethyl phenyl sulfide
InChi:	InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Synonyms:	ethy lphenyl sulfide
Definition date:	2012-10-22
Last modified:	2021-02-02
Release date:	2013-10-30
Identifier:	(ethylsulfanyl)benzene

XY4

XY4
Name:	N-phenyl-N'-propan-2-ylurea
Formula:	C10 H14 N2 O
SMILES:	N(C(=O)Nc1ccccc1)C(C)C
InChi:	InChI=1S/C10H14N2O/c1-8(2)11-10(13)12-9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,11,12,13)
Definition date:	2021-01-19
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	N-phenyl-N'-propan-2-ylurea

X9D

X9D
Name:	4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
Formula:	C19 H20 N3 O9 P
SMILES:	C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2ccccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O
InChi:	InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,21,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t19-/m1/s1
Definition date:	2020-12-07
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate

OCK

OCK
Name:	(3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione
Formula:	C15 H20 N2 O2
SMILES:	CCC[C]1(C)N(CC)C(=O)c2ccccc2NC1=O
InChi:	InChI=1S/C15H20N2O2/c1-4-10-15(3)14(19)16-12-9-7-6-8-11(12)13(18)17(15)5-2/h6-9H,4-5,10H2,1-3H3,(H,16,19)/t15-/m1/s1
Definition date:	2020-02-27
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione

OD8

OD8
Name:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(me thoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol
Formula:	C27 H48 O8
SMILES:	COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]4[CH](CC[C]4(C)C[CH]12)C(C)C
InChi:	InChI=1S/C27H48O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h13-26,28-32H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24-,25-,26-,27-/m1/s1
Synonyms:	16-OMe-Fusicoccin H
Definition date:	2020-02-27
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol

U57

U57
Name:	(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
Formula:	C14 H20 F N5 O
SMILES:	C(CC)CC(CO)(C)Nc2c1c(cc(cn1)F)nc(n2)N
InChi:	InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1
Definition date:	2020-04-22
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol

RQA

RQA
Name:	5'-O-sulfocytidine
Formula:	C9 H13 N3 O8 S
SMILES:	C1(N=C(N)C=CN1C2C(O)C(C(COS(=O)(=O)O)O2)O)=O
InChi:	InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:	2020-02-20
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	5'-O-sulfocytidine

VK4

VK4
Name:	(4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid
Formula:	C30 H36 Cl2 N2 O5
SMILES:	c1(cc(Cl)cc(c1Cl)OC2CC(N(CC2)C(C3CCCC3)=O)C)NC(=O)CC(c4ccccc4)CCC(O)=O
InChi:	InChI=1S/C30H36Cl2N2O5/c1-19-15-24(13-14-34(19)30(38)21-9-5-6-10-21)39-26-18-23(31)17-25(29(26)32)33-27(35)16-22(11-12-28(36)37)20-7-3-2-4-8-20/h2-4,7-8,17-19,21-22,24H,5-6,9-16H2,1H3,(H,33,35)(H,36,37)/t19-,22-,24-/m1/s1
Definition date:	2020-08-19
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid

O3B

O3B
Name:	(4-sulfamoylphenyl)boronic acid
Formula:	C6 H8 B N O4 S
SMILES:	N[S](=O)(=O)c1ccc(cc1)B(O)O
InChi:	InChI=1S/C6H8BNO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,(H2,8,11,12)
Definition date:	2020-01-22
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(4-sulfamoylphenyl)boronic acid

XWS

XWS
Name:	(2R,4R)-1-phenylhexahydropyrimidine-2,4-diol
Formula:	C10 H14 N2 O2
SMILES:	N1(CCC(NC1O)O)c2ccccc2
InChi:	InChI=1S/C10H14N2O2/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h1-5,9-11,13-14H,6-7H2/t9-,10-/m1/s1
Definition date:	2021-01-18
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2R,4R)-1-phenylhexahydropyrimidine-2,4-diol

X51

X51
Name:	1-[(4-aminobutyl)amino]ethane-1,1-diol
Formula:	C6 H16 N2 O2
SMILES:	CC(O)(NCCCCN)O
InChi:	InChI=1S/C6H16N2O2/c1-6(9,10)8-5-3-2-4-7/h8-10H,2-5,7H2,1H3
Definition date:	2020-11-30
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	1-[(4-aminobutyl)amino]ethane-1,1-diol

X54

X54
Name:	1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol
Formula:	C9 H23 N3 O2
SMILES:	C(CCNCCCCNC(C)(O)O)N
InChi:	InChI=1S/C9H23N3O2/c1-9(13,14)12-8-3-2-6-11-7-4-5-10/h11-14H,2-8,10H2,1H3
Definition date:	2020-11-30
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol

QBN

QBN
Name:	2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine
Formula:	C25 H27 N O
SMILES:	CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCCNC)cc3
InChi:	InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-
Definition date:	2020-06-02
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine

R7M

R7M
Name:	(2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one
Formula:	C12 H9 F5 O4
SMILES:	C2(CC(=O)c1c(cc(cc1)OC)O2)(C(F)(F)C(F)(F)F)O
InChi:	InChI=1S/C12H9F5O4/c1-20-6-2-3-7-8(18)5-10(19,21-9(7)4-6)11(13,14)12(15,16)17/h2-4,19H,5H2,1H3/t10-/m1/s1
Definition date:	2020-02-06
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one

VB4

VB4
Name:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-tryptophan
Formula:	C19 H20 N3 O7 P
SMILES:	n1cc(c(c(c1C)O)[C@H]=NC(C(O)=O)Cc3c2ccccc2nc3)COP(O)(=O)O
InChi:	InChI=1S/C19H20N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-9,17,21,23H,6,10H2,1H3,(H,24,25)(H2,26,27,28)/b22-9+/t17-/m1/s1
Definition date:	2020-07-22
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-tryptophan

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