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MLJ

MLJ
Name:	~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide
Formula:	C21 H21 F3 N2 O3
SMILES:	FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[CH]2CCCc3ccccc23
InChi:	InChI=1S/C21H21F3N2O3/c22-21(23,24)29-16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1
Definition date:	2016-06-01
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide

B9P

B9P
Name:	1-biotinylpyrene
Formula:	C26 H24 N2 O2 S
SMILES:	O=C(CCCCC1C2C(CS1)NC(N2)=O)c3c5c6c(cc3)ccc4c6c(ccc4)cc5
InChi:	InChI=1S/C26H24N2O2S/c29-21(6-1-2-7-22-25-20(14-31-22)27-26(30)28-25)18-12-10-17-9-8-15-4-3-5-16-11-13-19(18)24(17)23(15)16/h3-5,8-13,20,22,25H,1-2,6-7,14H2,(H2,27,28,30)/t20-,22-,25-/m0/s1
Definition date:	2016-03-15
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(3aS,4S,6aR)-4-[5-oxo-5-(pyren-1-yl)pentyl]tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one

64C

64C
Name:	1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one
Formula:	C12 H10 N2 O2
SMILES:	c21c(nnc1OC(c3c2cccc3)=O)CC
InChi:	InChI=1S/C12H10N2O2/c1-2-9-10-7-5-3-4-6-8(7)12(15)16-11(10)14-13-9/h3-6H,2H2,1H3,(H,13,14)
Definition date:	2016-01-25
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one

64E

64E
Name:	1-propylisochromeno[3,4-c]pyrazol-5(3H)-one
Formula:	C13 H12 N2 O2
SMILES:	c12c(nnc1OC(c3c2cccc3)=O)CCC
InChi:	InChI=1S/C13H12N2O2/c1-2-5-10-11-8-6-3-4-7-9(8)13(16)17-12(11)15-14-10/h3-4,6-7H,2,5H2,1H3,(H,14,15)
Definition date:	2016-01-25
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	1-propylisochromeno[3,4-c]pyrazol-5(3H)-one

64F

64F
Name:	1-butylisochromeno[3,4-c]pyrazol-5(3H)-one
Formula:	C14 H14 N2 O2
SMILES:	c12c(nnc1OC(c3c2cccc3)=O)CCCC
InChi:	InChI=1S/C14H14N2O2/c1-2-3-8-11-12-9-6-4-5-7-10(9)14(17)18-13(12)16-15-11/h4-7H,2-3,8H2,1H3,(H,15,16)
Definition date:	2016-01-25
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	1-butylisochromeno[3,4-c]pyrazol-5(3H)-one

67N

67N
Name:	6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
Formula:	C8 H8 N2 O
SMILES:	C=1c2c(C(=O)N(C=1)C)ncc2
InChi:	InChI=1S/C8H8N2O/c1-10-5-3-6-2-4-9-7(6)8(10)11/h2-5,9H,1H3
Definition date:	2016-02-12
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one

69G

69G
Name:	3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
Formula:	C20 H21 N3 O2
SMILES:	C(C=CC)N1C(c3c(C(=C1)c2cccc(c2)C(=O)N(C)C)ccn3)=O
InChi:	InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4-10,12-13,21H,11H2,1-3H3/b5-4+
Definition date:	2016-02-19
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide

6B8

6B8
Name:	(2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Formula:	C11 H17 N O4 S
SMILES:	OC(C=1C(C(C(C(C(O)C)C=O)N=1)C)SC)=O
InChi:	InChI=1S/C11H17NO4S/c1-5-8(7(4-13)6(2)14)12-9(11(15)16)10(5)17-3/h4-8,10,14H,1-3H3,(H,15,16)/t5-,6-,7-,8-,10-/m1/s1
Definition date:	2016-03-01
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid

6JD

6JD
Name:	4-(4-hydroxyphenyl)sulfonylphenol
Formula:	C12 H10 O4 S
SMILES:	Oc1ccc(cc1)[S](=O)(=O)c2ccc(O)cc2
InChi:	InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
Definition date:	2016-05-26
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	4-(4-hydroxyphenyl)sulfonylphenol

6M6

6M6
Name:	S-[(2-phenylethyl)carbamothioyl]-L-cysteine
Formula:	C12 H16 N2 O2 S2
SMILES:	S(C(NCCc1ccccc1)=S)CC(C(O)=O)N
InChi:	InChI=1S/C12H16N2O2S2/c13-10(11(15)16)8-18-12(17)14-7-6-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
Definition date:	2016-05-05
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	S-[(2-phenylethyl)carbamothioyl]-L-cysteine

RJW

RJW
Name:	(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
Formula:	C28 H34 O
SMILES:	OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
InChi:	InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
Definition date:	2016-07-29
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol

T8G

T8G
Name:	(2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
Formula:	C18 H27 N O6 S
SMILES:	C[CH](O)[CH](C=O)[CH]1N=C([CH](SCC(=O)OC2CCCCC2)[CH]1C)C(O)=O
InChi:	InChI=1S/C18H27NO6S/c1-10-15(13(8-20)11(2)21)19-16(18(23)24)17(10)26-9-14(22)25-12-6-4-3-5-7-12/h8,10-13,15,17,21H,3-7,9H2,1-2H3,(H,23,24)/t10-,11-,13-,15-,17-/m1/s1
Definition date:	2015-09-30
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

6VX

6VX
Name:	(1~{S})-2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-1-phenyl-ethanesulfonic acid
Formula:	C15 H12 N2 O4 S2
SMILES:	O[S](=O)(=O)[CH](C(=O)Nc1sc2ccccc2n1)c3ccccc3
InChi:	InChI=1S/C15H12N2O4S2/c18-14(13(23(19,20)21)10-6-2-1-3-7-10)17-15-16-11-8-4-5-9-12(11)22-15/h1-9,13H,(H,16,17,18)(H,19,20,21)/t13-/m0/s1
Definition date:	2016-07-07
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(1~{S})-2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-1-phenyl-ethanesulfonic acid

6VY

6VY
Name:	(1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid
Formula:	C14 H13 N O4 S
SMILES:	O[S](=O)(=O)[CH](C(=O)Nc1ccccc1)c2ccccc2
InChi:	InChI=1S/C14H13NO4S/c16-14(15-12-9-5-2-6-10-12)13(20(17,18)19)11-7-3-1-4-8-11/h1-10,13H,(H,15,16)(H,17,18,19)/t13-/m0/s1
Definition date:	2016-07-07
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid

6WJ

6WJ
Name:	1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione
Formula:	C21 H26 N4 O4 S2
SMILES:	Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)CC4CC4)S(NC5(CC5)C)(O)O
InChi:	InChI=1S/C21H26N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23,28-29H,3-4,7-8,11-12H2,1-2H3
Definition date:	2016-07-11
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione

71W

71W
Name:	(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
Formula:	C28 H34 O
SMILES:	OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
InChi:	InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26-,28-/m0/s1
Definition date:	2016-08-15
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol

D9P

D9P
Name:	1-desthiobiotinylpyrene
Formula:	C26 H26 N2 O2
SMILES:	O=C(c1ccc4c2c1ccc3c2c(ccc3)cc4)CCCCCC5NC(NC5C)=O
InChi:	InChI=1S/C26H26N2O2/c1-16-22(28-26(30)27-16)8-3-2-4-9-23(29)20-14-12-19-11-10-17-6-5-7-18-13-15-21(20)25(19)24(17)18/h5-7,10-16,22H,2-4,8-9H2,1H3,(H2,27,28,30)/t16-,22+/m0/s1
Definition date:	2016-03-15
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(4S,5R)-4-methyl-5-[6-oxo-6-(pyren-1-yl)hexyl]imidazolidin-2-one

DQP

DQP
Name:	{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
Formula:	C16 H9 Br5 Cl N O4
SMILES:	Brc1c(c(Br)c(Br)c(Br)c1Br)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
InChi:	InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
Definition date:	2015-01-15
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid

5J5

5J5
Name:	2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid
Formula:	C14 H12 Cl N3 O7 S2
SMILES:	OS(c2cc(N=Nc1ccc(S(=O)(=O)O)cc1)ccc2NC(=O)CCl)(=O)=O
InChi:	InChI=1S/C14H12ClN3O7S2/c15-8-14(19)16-12-6-3-10(7-13(12)27(23,24)25)18-17-9-1-4-11(5-2-9)26(20,21)22/h1-7H,8H2,(H,16,19)(H,20,21,22)(H,23,24,25)/b18-17+
Definition date:	2015-09-29
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid

5KL

5KL
Name:	(2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
Formula:	C11 H13 N O2
SMILES:	CN(C=CC(=O)c1c(cccc1)O)C
InChi:	InChI=1S/C11H13NO2/c1-12(2)8-7-11(14)9-5-3-4-6-10(9)13/h3-8,13H,1-2H3/b8-7+
Definition date:	2015-10-12
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one

GVX

GVX
Name:	L-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine
Formula:	C19 H26 N4 O6 S2
SMILES:	OC(C(CCC(=O)NC(C(=O)NCC(O)=O)CSC(=S)NCCc1ccccc1)N)=O
InChi:	InChI=1S/C19H26N4O6S2/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1
Definition date:	2016-05-05
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	L-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine

4G9

4G9
Name:	2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide
Formula:	C10 H12 Cl2 N2 O3 S
SMILES:	Clc1c(cc(cc1)NC(=O)CCl)S(=O)(N(C)C)=O
InChi:	InChI=1S/C10H12Cl2N2O3S/c1-14(2)18(16,17)9-5-7(3-4-8(9)12)13-10(15)6-11/h3-5H,6H2,1-2H3,(H,13,15)
Definition date:	2015-03-17
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide

4GB

4GB
Name:	N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide
Formula:	C17 H26 N2 O4 S2
SMILES:	O=S(c1ccc(OCSCC)c(c1)NC(=O)C)(=O)N2CCCCCC2
InChi:	InChI=1S/C17H26N2O4S2/c1-3-24-13-23-17-9-8-15(12-16(17)18-14(2)20)25(21,22)19-10-6-4-5-7-11-19/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,18,20)
Definition date:	2015-03-17
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide

4GG

4GG
Name:	2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
Formula:	C15 H19 N3 O S
SMILES:	O=C(CSCC)N(C)Cc1cn(nc1)c2ccccc2
InChi:	InChI=1S/C15H19N3OS/c1-3-20-12-15(19)17(2)10-13-9-16-18(11-13)14-7-5-4-6-8-14/h4-9,11H,3,10,12H2,1-2H3
Definition date:	2015-03-17
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

5P8

5P8
Name:	(10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile
Formula:	C21 H19 F N6 O2
SMILES:	C(#N)c4c3c1cc(c(nc1)N)OC(c2cc(ccc2C(N(Cc3nn4C)C)=O)F)C
InChi:	InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
Definition date:	2014-01-15
Last modified:	2016-10-04
Release date:	2014-05-28
Identifier:	(10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile

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