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89N

89N
Name:	(2E)-but-2-ene-1,4-diol
Formula:	C4 H8 O2
SMILES:	OCC=CCO
InChi:	InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+
Definition date:	2021-09-14
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(2E)-but-2-ene-1,4-diol

8DN

8DN
Name:	1-(3,5-dimethylphenyl)-4-methyl-1H-1,2,3-triazole
Formula:	C11 H13 N3
SMILES:	Cc1cc(C)cc(c1)n1cc(C)nn1
InChi:	InChI=1S/C11H13N3/c1-8-4-9(2)6-11(5-8)14-7-10(3)12-13-14/h4-7H,1-3H3
Definition date:	2021-09-14
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	1-(3,5-dimethylphenyl)-4-methyl-1H-1,2,3-triazole

98C

98C
Name:	N,N~2~-bis[(4-methoxyphenyl)methyl]glycinamide
Formula:	C18 H22 N2 O3
SMILES:	COc1ccc(CNCC(=O)NCc2ccc(OC)cc2)cc1
InChi:	InChI=1S/C18H22N2O3/c1-22-16-7-3-14(4-8-16)11-19-13-18(21)20-12-15-5-9-17(23-2)10-6-15/h3-10,19H,11-13H2,1-2H3,(H,20,21)
Definition date:	2021-10-05
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	N,N~2~-bis[(4-methoxyphenyl)methyl]glycinamide

5I4

5I4
Name:	~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
Formula:	C23 H19 F3 N6 O3 S2
SMILES:	Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[CH]5COCCN5
InChi:	InChI=1S/C23H19F3N6O3S2/c24-12-4-5-14(25)18(10-12)37(33,34)32-15-3-1-2-13(19(15)26)20-21(16-6-7-29-23(27)30-16)36-22(31-20)17-11-35-9-8-28-17/h1-7,10,17,28,32H,8-9,11H2,(H2,27,29,30)/t17-/m0/s1
Definition date:	2021-07-09
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide

GZM

GZM
Name:	4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide
Formula:	C24 H28 Cl2 N2 O3
SMILES:	O=C(COC)N1CCC(Cc2ccc(cc2)c2cc(Cl)cc(Cl)c2)(CC1)C(=O)NCC
InChi:	InChI=1S/C24H28Cl2N2O3/c1-3-27-23(30)24(8-10-28(11-9-24)22(29)16-31-2)15-17-4-6-18(7-5-17)19-12-20(25)14-21(26)13-19/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,27,30)
Definition date:	2018-06-08
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide

1I8

1I8
Name:	(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula:	C33 H41 Cl N6 O2
SMILES:	Clc1ccc(C[CH](NC(=O)[CH]2Cc3ccccc3CN2)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1
InChi:	InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1
Definition date:	2021-06-23
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(3~{R})-~{N}-[(2~{R})-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

1J0

1J0
Name:	Collinone
Formula:	C27 H18 O12
SMILES:	COC1=CC(=O)C2=C(C1=O)C(=O)C3=C(O)[C]4(O)c5c(O)c6C(=O)OC(=Cc6cc5CC[C]4(O)C(=C3C2=O)O)C
InChi:	InChI=1S/C27H18O12/c1-8-5-10-6-9-3-4-26(36)23(33)16-17(24(34)27(26,37)18(9)22(32)13(10)25(35)39-8)21(31)15-14(20(16)30)11(28)7-12(38-2)19(15)29/h5-7,32-34,36-37H,3-4H2,1-2H3/t26-,27+/m0/s1
Synonyms:	135469160
Definition date:	2021-06-12
Last modified:	2021-10-29
Release date:	2021-11-03

1JW

1JW
Name:	(2S)-hexane-1,2,6-triol
Formula:	C6 H14 O3
SMILES:	OCCCC[CH](O)CO
InChi:	InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2/t6-/m0/s1
Synonyms:	(-)-1,2,6-Hexanetriol
Definition date:	2021-06-12
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	(2~{S})-hexane-1,2,6-triol

PG1

PG1
Name:	PENICILLIN G ACYL-SERINE
Formula:	C19 H23 N3 O7 S
SMILES:	O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C(N1)C([O-])=O)(C)C)Cc2ccccc2
InChi:	InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14-,15+/m0/s1
Definition date:	2002-10-07
Last modified:	2021-10-28
Identifier:	(2R,4S)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

98
Name:	(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:	C10 H12 N2 O
SMILES:	CC1Nc2c(NC(C1)=O)cccc2
InChi:	InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
Definition date:	2015-03-12
Last modified:	2021-10-26
Release date:	2016-04-20
Identifier:	(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

986

986
Name:	(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:	C10 H12 N2 O
SMILES:	CC1Nc2c(NC(C1)=O)cccc2
InChi:	InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
Definition date:	2015-03-12
Last modified:	2021-10-26
Release date:	2016-04-20
Identifier:	(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

UZW

UZW
Name:	~{N}-oxidanyl-4-[(5-thiophen-2-yl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
Formula:	C13 H11 N5 O2 S
SMILES:	ONC(=O)c1ccc(Cn2nnnc2c3sccc3)cc1
InChi:	InChI=1S/C13H11N5O2S/c19-13(15-20)10-5-3-9(4-6-10)8-18-12(14-16-17-18)11-2-1-7-21-11/h1-7,20H,8H2,(H,15,19)
Definition date:	2021-03-31
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	~{N}-oxidanyl-4-[(5-thiophen-2-yl-1,2,3,4-tetrazol-1-yl)methyl]benzamide

V05

V05
Name:	3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide
Formula:	C13 H9 F2 N7 O2
SMILES:	ONC(=O)c1cc(F)c(Cn2nnc(n2)c3ncccn3)c(F)c1
InChi:	InChI=1S/C13H9F2N7O2/c14-9-4-7(13(23)20-24)5-10(15)8(9)6-22-19-12(18-21-22)11-16-2-1-3-17-11/h1-5,24H,6H2,(H,20,23)
Definition date:	2021-03-31
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide

XQJ

XQJ
Name:	1-iodo-3-methylbenzene
Formula:	C7 H7 I
SMILES:	Cc1cc(ccc1)I
InChi:	InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
Synonyms:	3-iodotoluene
Definition date:	2021-01-03
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	1-iodo-3-methylbenzene

XQM

XQM
Name:	1-iodo-4-methylbenzene
Formula:	C7 H7 I
SMILES:	Cc1ccc(I)cc1
InChi:	InChI=1S/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
Synonyms:	4-iodotoluene
Definition date:	2021-01-03
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	1-iodo-4-methylbenzene

XES

XES
Name:	{(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
Formula:	C16 H16 N4 O5
SMILES:	C(C1CCCC1C(C(O)=O)C(O)=O)(c2ccc(cc2)c3nnnn3)=O
InChi:	InChI=1S/C16H16N4O5/c21-13(8-4-6-9(7-5-8)14-17-19-20-18-14)11-3-1-2-10(11)12(15(22)23)16(24)25/h4-7,10-12H,1-3H2,(H,22,23)(H,24,25)(H,17,18,19,20)/t10-,11-/m1/s1
Definition date:	2020-12-15
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	{(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid

ZHJ

ZHJ
Name:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide
Formula:	C20 H19 N3 O5
SMILES:	OC1=C(N=C(NC1=O)c1ccccc1)C(=O)NCCc1ccc(O)c(OC)c1
InChi:	InChI=1S/C20H19N3O5/c1-28-15-11-12(7-8-14(15)24)9-10-21-19(26)16-17(25)20(27)23-18(22-16)13-5-3-2-4-6-13/h2-8,11,24-25H,9-10H2,1H3,(H,21,26)(H,22,23,27)
Definition date:	2021-04-28
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide

UT5

UT5
Name:	N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide
Formula:	C20 H21 F N4 O2
SMILES:	COc1cc(F)ccc1c2ccnc3nc([nH]c23)[CH]4CC[CH](C4)NC(C)=O
InChi:	InChI=1S/C20H21FN4O2/c1-11(26)23-14-5-3-12(9-14)19-24-18-16(7-8-22-20(18)25-19)15-6-4-13(21)10-17(15)27-2/h4,6-8,10,12,14H,3,5,9H2,1-2H3,(H,23,26)(H,22,24,25)/t12-,14-/m1/s1
Synonyms:	~{N}-[(1~{R},3~{R})-3-[7-(4-fluoranyl-2-methoxy-phenyl)-1~{H}-imidazo[4,5-b]pyridin-2-yl]cyclopentyl]ethanamide
Definition date:	2021-03-17
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	~{N}-[(1~{R},3~{R})-3-[7-(4-fluoranyl-2-methoxy-phenyl)-1~{H}-imidazo[4,5-b]pyridin-2-yl]cyclopentyl]ethanamide

UH5

UH5
Name:	3-Aminopropyl 2-deoxy-2-(4-phenyl-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside
Formula:	C17 H24 N4 O5
SMILES:	NCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3ccccc3
InChi:	InChI=1S/C17H24N4O5/c18-7-4-8-25-17-14(16(24)15(23)13(10-22)26-17)21-9-12(19-20-21)11-5-2-1-3-6-11/h1-3,5-6,9,13-17,22-24H,4,7-8,10,18H2/t13-,14+,15-,16-,17+/m1/s1
Synonyms:	(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(3-azanylpropoxy)-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol
Definition date:	2021-02-23
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(3-azanylpropoxy)-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol

UH8

UH8
Name:	Methyl 2-deoxy-2-(4-(pyridine-3-yl))-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside
Formula:	C14 H18 N4 O5
SMILES:	CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3cccnc3
InChi:	InChI=1S/C14H18N4O5/c1-22-14-11(13(21)12(20)10(7-19)23-14)18-6-9(16-17-18)8-3-2-4-15-5-8/h2-6,10-14,19-21H,7H2,1H3/t10-,11+,12-,13-,14+/m1/s1
Synonyms:	(2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-methoxy-5-(4-pyridin-3-yl-1,2,3-triazol-1-yl)oxane-3,4-diol
Definition date:	2021-02-23
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	(2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-methoxy-5-(4-pyridin-3-yl-1,2,3-triazol-1-yl)oxane-3,4-diol

85T

85T
Name:	4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one
Formula:	C10 H15 N4 O13 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(C#N)C1O
InChi:	InChI=1S/C10H15N4O13P3/c11-3-5-8(15)6(25-9(5)14-2-1-7(12)13-10(14)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-6,8-9,15H,4H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t5-,6+,8-,9+/m0/s1
Definition date:	2021-09-08
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one

86Q

86Q
Name:	5,6-Dihydro-benzo[H]cinnolin-3-ylamine
Formula:	C12 H11 N3
SMILES:	Nc1cc2CCc3ccccc3c2nn1
InChi:	InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)
Definition date:	2021-09-08
Last modified:	2021-10-22
Release date:	2021-09-15
Identifier:	5,6-dihydrobenzo[h]cinnolin-3-amine

LIG

LIG
Name:	3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
Formula:	C15 H11 N3
SMILES:	n4ccc(c1c3c(nn1)c2ccccc2C3)cc4
InChi:	InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)
Definition date:	2001-09-17
Last modified:	2021-10-22
Identifier:	3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole

7R3

7R3
Name:	(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula:	C23 H27 Cl O7
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2ccc(Cl)c(Cc3ccc(O[CH]4CCOC4)cc3)c2
InChi:	InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
Synonyms:	Empagliflozin
Definition date:	2021-10-14
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[4-chloranyl-3-[[4-[(3~{S})-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

33I

33I
Name:	6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C17 H19 Cl N6 O
SMILES:	CC1(N)CCN(CC1)C1=Nc2[NH]nc(c2C(=O)N1)c1cccc(Cl)c1
InChi:	InChI=1S/C17H19ClN6O/c1-17(19)5-7-24(8-6-17)16-20-14-12(15(25)21-16)13(22-23-14)10-3-2-4-11(18)9-10/h2-4,9H,5-8,19H2,1H3,(H2,20,21,22,23,25)
Definition date:	2021-06-30
Last modified:	2021-10-22
Release date:	2021-10-27
Identifier:	6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

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