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VGT

VGT
Name:	4-((2-hydroxy-3-(phenylselanyl)propyl)thio)benzenesulfonamide
Formula:	C15 H17 N O3 S2 Se
SMILES:	N[S](=O)(=O)c1ccc(SC[CH](O)C[Se]c2ccccc2)cc1
InChi:	InChI=1S/C15H17NO3S2Se/c16-21(18,19)14-8-6-13(7-9-14)20-10-12(17)11-22-15-4-2-1-3-5-15/h1-9,12,17H,10-11H2,(H2,16,18,19)/t12-/m1/s1
Definition date:	2021-05-18
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	4-[(2~{R})-2-oxidanyl-3-phenylselanyl-propyl]sulfanylbenzenesulfonamide

VGZ

VGZ
Name:	4-acetamido-~{N}-(2-methoxyphenyl)benzamide
Formula:	C16 H16 N2 O3
SMILES:	COc1ccccc1NC(=O)c2ccc(NC(C)=O)cc2
InChi:	InChI=1S/C16H16N2O3/c1-11(19)17-13-9-7-12(8-10-13)16(20)18-14-5-3-4-6-15(14)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
Definition date:	2021-05-18
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	4-acetamido-~{N}-(2-methoxyphenyl)benzamide

VJQ

VJQ
Name:	3-[(S)-dioxidanyl(phenyl)methyl]-4-methyl-2-oxidanyl-1H-1,4-benzodiazepin-5-one
Formula:	C17 H16 N2 O4
SMILES:	CN1C(=O)c2ccccc2NC(=C1[CH](OO)c3ccccc3)O
InChi:	InChI=1S/C17H16N2O4/c1-19-14(15(23-22)11-7-3-2-4-8-11)16(20)18-13-10-6-5-9-12(13)17(19)21/h2-10,15,18,20,22H,1H3/t15-/m0/s1
Definition date:	2021-05-20
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	3-[(~{S})-dioxidanyl(phenyl)methyl]-4-methyl-2-oxidanyl-1~{H}-1,4-benzodiazepin-5-one

VJT

VJT
Name:	(2-(4-(beta-L-fucopyranosylethynyl)phenyl)-2-methylpropan-1-amine
Formula:	C18 H25 N O4
SMILES:	C[CH]1O[CH](C#Cc2ccc(cc2)C(C)(C)CN)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C18H25NO4/c1-11-15(20)17(22)16(21)14(23-11)9-6-12-4-7-13(8-5-12)18(2,3)10-19/h4-5,7-8,11,14-17,20-22H,10,19H2,1-3H3/t11-,14+,15+,16+,17+/m0/s1
Synonyms:	(2~{R},3~{S},4~{R},5~{S},6~{S})-2-[2-[4-(1-azanyl-2-methyl-propan-2-yl)phenyl]ethynyl]-6-methyl-oxane-3,4,5-triol
Definition date:	2021-05-20
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(2~{R},3~{S},4~{R},5~{S},6~{S})-2-[2-[4-(1-azanyl-2-methyl-propan-2-yl)phenyl]ethynyl]-6-methyl-oxane-3,4,5-triol

VJW

VJW
Name:	5-(3-aminophenyl)furan-2-carboxamido-(beta-L-fucopyranose)
Formula:	C17 H20 N2 O6
SMILES:	C[CH]1O[CH](NC(=O)c2oc(cc2)c3cccc(N)c3)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C17H20N2O6/c1-8-13(20)14(21)15(22)17(24-8)19-16(23)12-6-5-11(25-12)9-3-2-4-10(18)7-9/h2-8,13-15,17,20-22H,18H2,1H3,(H,19,23)/t8-,13+,14+,15-,17-/m0/s1
Synonyms:	5-(3-aminophenyl)-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]furan-2-carboxamide
Definition date:	2021-05-20
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	5-(3-aminophenyl)-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]furan-2-carboxamide

VK8

VK8
Name:	6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
Formula:	C25 H20 N4 O3
SMILES:	Oc1ccc(CN2N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C2=O)cc1
InChi:	InChI=1S/C25H20N4O3/c30-20-10-6-18(7-11-20)15-29-25(32)28-16-23(19-8-12-21(31)13-9-19)26-22(24(28)27-29)14-17-4-2-1-3-5-17/h1-13,16,30-31H,14-15H2
Definition date:	2021-05-21
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

VKB

VKB
Name:	4-[5-azanyl-6-(phenylmethyl)pyrazin-2-yl]phenol
Formula:	C17 H15 N3 O
SMILES:	Nc1ncc(nc1Cc2ccccc2)c3ccc(O)cc3
InChi:	InChI=1S/C17H15N3O/c18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13/h1-9,11,21H,10H2,(H2,18,19)
Definition date:	2021-05-24
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	4-[5-azanyl-6-(phenylmethyl)pyrazin-2-yl]phenol

JEL

JEL
Name:	N-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
Formula:	C25 H19 N3 O3
SMILES:	C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)cn4)c3)cc2O1
InChi:	InChI=1S/C25H19N3O3/c1-2-7-21-19(6-1)20-12-25(27-14-22(20)28-21)26-13-16-4-3-5-17(10-16)31-18-8-9-23-24(11-18)30-15-29-23/h1-12,14,28H,13,15H2,(H,26,27)
Definition date:	2021-05-27
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	~{N}-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9~{H}-pyrido[3,4-b]indol-3-amine

E2H

E2H
Name:	6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine
Formula:	C9 H10 Cl N3 O2 S2
SMILES:	CC1(CC1)NC2=N[S](=O)(=O)c3sc(Cl)cc3N2
InChi:	InChI=1S/C9H10ClN3O2S2/c1-9(2-3-9)12-8-11-5-4-6(10)16-7(5)17(14,15)13-8/h4H,2-3H2,1H3,(H2,11,12,13)
Definition date:	2022-04-17
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine

X1V

X1V
Name:	5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide
Formula:	C26 H32 Cl N5 O5 S3
SMILES:	CC(C)[CH]1NC(=O)CCSSCCNC(=O)[CH](CNC(=O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3
InChi:	InChI=1S/C26H32ClN5O5S3/c1-15(2)22-26(37)29-13-16-4-3-5-17(12-16)23(34)31-18(14-30-25(36)19-6-7-20(27)40-19)24(35)28-9-11-39-38-10-8-21(33)32-22/h3-7,12,15,18,22H,8-11,13-14H2,1-2H3,(H,28,35)(H,29,37)(H,30,36)(H,31,34)(H,32,33)/t18-,22+/m0/s1
Synonyms:	macrocycle X1vE
Definition date:	2020-05-26
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	5-chloranyl-~{N}-[[(4~{S},15~{R})-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide

4OY

4OY
Name:	2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
Formula:	C22 H19 N O3 S
SMILES:	OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3
InChi:	InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m0/s1
Definition date:	2021-07-07
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid

LBX

LBX
Name:	(E)-5-hydroxy-3-oxo-N-(3-oxopropylidene)-L-norvaline
Formula:	C8 H11 N O5
SMILES:	O=C(CCO)C(N=CCC=O)C(=O)O
InChi:	InChI=1S/C8H11NO5/c10-4-1-3-9-7(8(13)14)6(12)2-5-11/h3-4,7,11H,1-2,5H2,(H,13,14)/b9-3+/t7-/m0/s1
Definition date:	2022-03-01
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	(E)-5-hydroxy-3-oxo-N-(3-oxopropylidene)-L-norvaline

4SI

4SI
Name:	4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide
Formula:	C23 H22 Cl N5 O
SMILES:	CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1Cl)c1ccc(cc1)C(N)=O
InChi:	InChI=1S/C23H22ClN5O/c1-3-20-17(21(25)29-23(27)28-20)10-4-13(2)18-12-16(9-11-19(18)24)14-5-7-15(8-6-14)22(26)30/h5-9,11-13H,3H2,1-2H3,(H2,26,30)(H4,25,27,28,29)/t13-/m0/s1
Definition date:	2021-07-14
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide

8MU

8MU
Name:	5-[(3S)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
Formula:	C24 H25 N5 O2
SMILES:	CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)c1ccc(CN)cc1
InChi:	InChI=1S/C24H25N5O2/c1-3-20-18(23(26)29-24(27)28-20)9-4-14(2)17-10-19(22-21(11-17)30-13-31-22)16-7-5-15(12-25)6-8-16/h5-8,10-11,14H,3,12-13,25H2,1-2H3,(H4,26,27,28,29)/t14-/m1/s1
Definition date:	2021-09-22
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	5-[(3S)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

82U

82U
Name:	3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
Formula:	C17 H20 N2 O5 S
SMILES:	O=S(N)(=O)c1cc(cc(NCCCC)c1Oc1ccccc1)C(=O)O
InChi:	InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
Definition date:	2021-09-03
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid

KWL

KWL
Name:	1-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine
Formula:	C19 H22 N6
SMILES:	c1nccc(c1CNCc1cc2nccnc2cc1)N1CCNCC1
InChi:	InChI=1S/C19H22N6/c1-2-17-18(24-6-5-23-17)11-15(1)12-22-14-16-13-21-4-3-19(16)25-9-7-20-8-10-25/h1-6,11,13,20,22H,7-10,12,14H2
Definition date:	2022-02-17
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	1-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine

KWU

KWU
Name:	N-methyl-1-(quinoxalin-6-yl)methanamine
Formula:	C10 H11 N3
SMILES:	CNCc1cc2nccnc2cc1
InChi:	InChI=1S/C10H11N3/c1-11-7-8-2-3-9-10(6-8)13-5-4-12-9/h2-6,11H,7H2,1H3
Definition date:	2022-02-17
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	N-methyl-1-(quinoxalin-6-yl)methanamine

KX3

KX3
Name:	1-(quinoxalin-6-yl)methanamine
Formula:	C9 H9 N3
SMILES:	NCc1cc2nccnc2cc1
InChi:	InChI=1S/C9H9N3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-5H,6,10H2
Definition date:	2022-02-17
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	1-(quinoxalin-6-yl)methanamine

KXC

KXC
Name:	6-methylquinoxaline
Formula:	C13 H18 N4
SMILES:	CN(C)CCNCc1cc2nccnc2cc1
InChi:	InChI=1S/C13H18N4/c1-17(2)8-7-14-10-11-3-4-12-13(9-11)16-6-5-15-12/h3-6,9,14H,7-8,10H2,1-2H3
Definition date:	2022-02-17
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	N~1~,N~1~-dimethyl-N~2~-[(quinoxalin-6-yl)methyl]ethane-1,2-diamine

3DI

3DI
Name:	3-(1~{H}-pyrazol-5-yl)aniline
Formula:	C9 H9 N3
SMILES:	Nc1cccc(c1)c2[nH]ncc2
InChi:	InChI=1S/C9H9N3/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,10H2,(H,11,12)
Synonyms:	3-(1H-pyrazol-5yl)aniline
Definition date:	2021-06-24
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	3-(1~{H}-pyrazol-5-yl)aniline

OU6

OU6
Name:	N~2~-(2-cyano-5-methyl-1H-indole-7-sulfonyl)-N~2~-methyl-N-[4-(oxetan-3-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]glycinamide
Formula:	C24 H25 N5 O5 S
SMILES:	Cc1cc(c2[NH]c(C#N)cc2c1)S(=O)(=O)N(C)CC(=O)Nc1cc2OCCN(C3COC3)c2cc1
InChi:	InChI=1S/C24H25N5O5S/c1-15-7-16-9-18(11-25)27-24(16)22(8-15)35(31,32)28(2)12-23(30)26-17-3-4-20-21(10-17)34-6-5-29(20)19-13-33-14-19/h3-4,7-10,19,27H,5-6,12-14H2,1-2H3,(H,26,30)
Definition date:	2022-05-16
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	N~2~-(2-cyano-5-methyl-1H-indole-7-sulfonyl)-N~2~-methyl-N-[4-(oxetan-3-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]glycinamide

A6F

A6F
Name:	methyl (2R,3S)-3-[(methanesulfonyl)amino]-2-({[(1s,4S)-4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate
Formula:	C21 H32 N2 O5 S
SMILES:	COC(=O)N1CCCC(NS(C)(=O)=O)C1COC1CCC(CC1)c1ccccc1
InChi:	InChI=1S/C21H32N2O5S/c1-27-21(24)23-14-6-9-19(22-29(2,25)26)20(23)15-28-18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,17-20,22H,6,9-15H2,1-2H3/t17-,18+,19-,20-/m0/s1
Definition date:	2021-11-08
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	methyl (2R,3S)-3-[(methanesulfonyl)amino]-2-({[(1s,4S)-4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate

Q95

Q95
Name:	[2-(2-methylphenyl)sulfanylphenyl]methanamine
Formula:	C14 H15 N S
SMILES:	Cc1ccccc1Sc2ccccc2CN
InChi:	InChI=1S/C14H15NS/c1-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)10-15/h2-9H,10,15H2,1H3
Definition date:	2020-05-27
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	[2-(2-methylphenyl)sulfanylphenyl]methanamine

LD0

LD0
Name:	(2R,4S,5R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid
Formula:	C14 H19 N5 O5 S3
SMILES:	SCC1CSC(NC1C(=O)O)C(C=O)NC(=O)C(=NOC)/c1csc(N)n1
InChi:	InChI=1S/C14H19N5O5S3/c1-24-19-10(8-5-27-14(15)17-8)11(21)16-7(2-20)12-18-9(13(22)23)6(3-25)4-26-12/h2,5-7,9,12,18,25H,3-4H2,1H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t6-,7-,9+,12-/m1/s1
Definition date:	2022-03-01
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	(2R,4S,5R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid

49I

49I
Name:	2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
Formula:	C22 H19 N O3 S
SMILES:	OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3
InChi:	InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m1/s1
Definition date:	2021-06-30
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid

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