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6G1

6G1
Name:	cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
Formula:	C20 H25 N3 O3 S
SMILES:	C1CN(CCN1C(=O)C2CCCCC2)S(=O)(=O)c4c3ccncc3ccc4
InChi:	InChI=1S/C20H25N3O3S/c24-20(16-5-2-1-3-6-16)22-11-13-23(14-12-22)27(25,26)19-8-4-7-17-15-21-10-9-18(17)19/h4,7-10,15-16H,1-3,5-6,11-14H2
Definition date:	2016-04-04
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone

6M9

6M9
Name:	2,1-benzoxaborol-1(3H)-ol
Formula:	C7 H7 B O2
SMILES:	c21B(OCc1cccc2)O
InChi:	InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2
Definition date:	2016-05-05
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	2,1-benzoxaborol-1(3H)-ol

6Q8

6Q8
Name:	~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide
Formula:	C20 H18 F N5 O3 S
SMILES:	Cc1[nH]c(c(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2)C(=O)Nc4ccc(F)cc4
InChi:	InChI=1S/C20H18FN5O3S/c1-11-18(20(27)24-15-7-4-14(21)5-8-15)23-12(2)19(11)30(28,29)26-16-6-3-13-10-22-25-17(13)9-16/h3-10,23,26H,1-2H3,(H,22,25)(H,24,27)
Definition date:	2016-05-23
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide

6Q9

6Q9
Name:	~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide
Formula:	C12 H13 N5 O2 S
SMILES:	Cc1[nH]nc(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2
InChi:	InChI=1S/C12H13N5O2S/c1-7-12(8(2)15-14-7)20(18,19)17-10-4-3-9-6-13-16-11(9)5-10/h3-6,17H,1-2H3,(H,13,16)(H,14,15)
Definition date:	2016-05-23
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide

4NJ

4NJ
Name:	(5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one
Formula:	C27 H21 Cl3 N2 O2
SMILES:	C(c1ccc(cc1)Cl)C2(N(C(C(=C2c3cnc4c3ccc(c4)Cl)Cc5ccc(cc5)Cl)=O)C)O
InChi:	InChI=1S/C27H21Cl3N2O2/c1-32-26(33)22(12-16-2-6-18(28)7-3-16)25(23-15-31-24-13-20(30)10-11-21(23)24)27(32,34)14-17-4-8-19(29)9-5-17/h2-11,13,15,31,34H,12,14H2,1H3/t27-/m0/s1
Definition date:	2015-04-21
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	(5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one

4NX

4NX
Name:	(5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one
Formula:	C26 H18 Cl3 N O3
SMILES:	Clc1ccc(cc1)CC2=C(C(OC2=O)(O)Cc3ccc(cc3)Cl)c4cnc5cc(Cl)ccc45
InChi:	InChI=1S/C26H18Cl3NO3/c27-17-5-1-15(2-6-17)11-21-24(22-14-30-23-12-19(29)9-10-20(22)23)26(32,33-25(21)31)13-16-3-7-18(28)8-4-16/h1-10,12,14,30,32H,11,13H2/t26-/m1/s1
Definition date:	2015-04-23
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	(5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one

5LL

5LL
Name:	5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
Formula:	C11 H8 N2 O4
SMILES:	O=C1NC(=O)C(=CC=Cc2occc2)C(=O)N1
InChi:	InChI=1S/C11H8N2O4/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+
Definition date:	2015-10-20
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	5-[(~{E})-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

5LM

5LM
Name:	5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
Formula:	C11 H8 N2 O3 S
SMILES:	O=C1NC(=O)C(=CC=Cc2sccc2)C(=O)N1
InChi:	InChI=1S/C11H8N2O3S/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+
Definition date:	2015-10-20
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	5-[(~{E})-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione

5NJ

5NJ
Name:	6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid
Formula:	C13 H18 N O8 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(CCC(=O)CCC(O)=O)c1O
InChi:	InChI=1S/C13H18NO8P/c1-8-13(18)11(4-2-10(15)3-5-12(16)17)9(6-14-8)7-22-23(19,20)21/h6,18H,2-5,7H2,1H3,(H,16,17)(H2,19,20,21)
Definition date:	2015-10-27
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid

5PD

5PD
Name:	(R)-3-hydroxy-4-((3-((2-mercaptoethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl hydrogen phosphonate
Formula:	C11 H23 N2 O6 P S
SMILES:	CC(C)(CO[PH](O)=O)[CH](O)C(=O)NCCC(=O)NCCS
InChi:	InChI=1S/C11H23N2O6PS/c1-11(2,7-19-20(17)18)9(15)10(16)13-4-3-8(14)12-5-6-21/h9,15,20-21H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,17,18)/t9-/m0/s1
Definition date:	2015-11-04
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	[(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphinic acid

5QQ

5QQ
Name:	6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
Formula:	C20 H11 F3 N6
SMILES:	Fc1ccc(cc1)c2cnc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4
InChi:	InChI=1S/C20H11F3N6/c21-15-6-3-12(4-7-15)17-11-25-19-27-26-18(29(19)28-17)20(22,23)14-5-8-16-13(10-14)2-1-9-24-16/h1-11H
Definition date:	2015-11-11
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

PKZ

PKZ
Name:	Palmitoyl-CoA
Formula:	C37 H66 N7 O17 P3 S
SMILES:	C(CC(SCCNC(CCNC(C(C(C)(COP(OP(OCC3C(C(C(n2c1ncnc(c1nc2)N)O3)O)OP(O)(O)=O)(=O)O)(O)=O)C)O)=O)=O)=O)CCCCCCCCCCCCC
InChi:	InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1
Definition date:	2015-09-29
Last modified:	2016-10-12
Release date:	2016-08-31
Identifier:	S-{(3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} hexadecanethioate (non-preferred name)

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

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

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

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

77X

77X
Name:	1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
Formula:	C15 H17 N3 O
SMILES:	CCC(=O)N1CCc2[nH]nc(c2C1)c3ccccc3
InChi:	InChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
Definition date:	2016-09-12
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one

7A9

7A9
Name:	palonosetron
Formula:	C19 H24 N2 O
SMILES:	O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5
InChi:	InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17+/m0/s1
Definition date:	2016-09-21
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(3~{a}~{R})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-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

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

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