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JR3

JR3
Name:	2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
Formula:	C24 H28 Cl Ir N4 O5 S
SMILES:	CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC(=O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2
InChi:	InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)11-3-1-9(2-4-11)18-13(20)8-17-14(21)12-7-10(19)5-6-16-12
Definition date:	2019-01-10
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide

JR8

JR8
Name:	4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide
Formula:	C25 H31 Cl Ir N3 O4 S
SMILES:	[Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCCN(Cl)C(=O)c3cc(O)ccn3)cc2
InChi:	InChI=1S/C15H16ClN3O4S.C10H15.Ir/c16-19(15(21)14-10-12(20)7-8-18-14)9-1-2-11-3-5-13(6-4-11)24(17,22)23
Definition date:	2019-01-11
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide

LBG

LBG
Name:	methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate
Formula:	C20 H14 Cl F2 N O5 S
SMILES:	c1(Cl)c(O)c(cc(c1)C(OC)=O)S(Nc2cc(c(cc2F)F)c3ccccc3)(=O)=O
InChi:	InChI=1S/C20H14ClF2NO5S/c1-29-20(26)12-7-14(21)19(25)18(8-12)30(27,28)24-17-9-13(15(22)10-16(17)23)11-5-3-2-4-6-11/h2-10,24-25H,1H3
Definition date:	2019-02-18
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate

KED

KED
Name:	[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Formula:	C10 H10 N O4 P
SMILES:	C2(=O)C=C(CP(=O)(O)O)c1ccccc1N2
InChi:	InChI=1S/C10H10NO4P/c12-10-5-7(6-16(13,14)15)8-3-1-2-4-9(8)11-10/h1-5H,6H2,(H,11,12)(H2,13,14,15)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

B1U

B1U
Name:	5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
Formula:	C17 H17 N7 O9 S
SMILES:	[O-][N+](c1c(cccc1)C(NS(OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)(=O)=O)=O)=O
InChi:	InChI=1S/C17H17N7O9S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(33-17)5-32-34(30,31)22-16(27)8-3-1-2-4-9(8)24(28)29/h1-4,6-7,10,12-13,17,25-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
Definition date:	2019-01-08
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine

B1X

B1X
Name:	5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
Formula:	C18 H17 N7 O7 S
SMILES:	c21n(cnc1c(ncn2)N)C4OC(COS(NC(c3cc(C#N)ccc3)=O)(=O)=O)C(C4O)O
InChi:	InChI=1S/C18H17N7O7S/c19-5-9-2-1-3-10(4-9)17(28)24-33(29,30)31-6-11-13(26)14(27)18(32-11)25-8-23-12-15(20)21-7-22-16(12)25/h1-4,7-8,11,13-14,18,26-27H,6H2,(H,24,28)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1
Definition date:	2019-01-08
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine

LSU

LSU
Name:	5'-O-(N-(L-Leucyl)-Sulfamoyl)Uridine
Formula:	C15 H24 N4 O9 S
SMILES:	CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O
InChi:	InChI=1S/C15H24N4O9S/c1-7(2)5-8(16)13(23)18-29(25,26)27-6-9-11(21)12(22)14(28-9)19-4-3-10(20)17-15(19)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,18,23)(H,17,20,24)/t8-,9+,11+,12+,14+/m0/s1
Definition date:	2018-12-14
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

7SX

7SX
Name:	[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Formula:	C12 H14 N O4 P
SMILES:	Cc1cc2c(c(c1)C)C(CP(O)(O)=O)=CC(=O)N2
InChi:	InChI=1S/C12H14NO4P/c1-7-3-8(2)12-9(6-18(15,16)17)5-11(14)13-10(12)4-7/h3-5H,6H2,1-2H3,(H,13,14)(H2,15,16,17)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

B4O

B4O
Name:	6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one
Formula:	C12 H17 N O2
SMILES:	CC1=CC(=O)N(O)C(=C1)C2CCCCC2
InChi:	InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
Definition date:	2019-01-11
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one

TWB

TWB
Name:	[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:	C12 H13 O5 P
SMILES:	Cc1c(cc2c(c1)OC(C=C2CP(O)(O)=O)=O)C
InChi:	InChI=1S/C12H13O5P/c1-7-3-10-9(6-18(14,15)16)5-12(13)17-11(10)4-8(7)2/h3-5H,6H2,1-2H3,(H2,14,15,16)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

C0X

C0X
Name:	(2S)-3-dimethoxyphosphoryloxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
Formula:	C20 H35 O7 P
SMILES:	CO[P](=O)(OC)OC[CH](OCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=O
InChi:	InChI=1S/C20H35O7P/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-19(20(21)22)15-27-28(23,24-5)25-6/h9,11,13,19H,7-8,10,12,14-15H2,1-6H3,(H,21,22)/b17-11+,18-13+/t19-/m0/s1
Definition date:	2019-04-04
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	(2~{S})-3-dimethoxyphosphoryloxy-2-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid

J6E

J6E
Name:	~{N}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
Formula:	C21 H23 F N6 O2
SMILES:	Fc1ccc(NC(=O)N2CCCC2)cc1c3ccn4c(cnc4n3)N5CCOCC5
InChi:	InChI=1S/C21H23FN6O2/c22-17-4-3-15(24-21(29)27-6-1-2-7-27)13-16(17)18-5-8-28-19(14-23-20(28)25-18)26-9-11-30-12-10-26/h3-5,8,13-14H,1-2,6-7,9-12H2,(H,24,29)
Definition date:	2019-02-01
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	~{N}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide

J84

J84
Name:	1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine
Formula:	C10 H7 Cl2 N7
SMILES:	c1(nnnn1)c3cnn(c2ccc(cc2Cl)Cl)c3N
InChi:	InChI=1S/C10H7Cl2N7/c11-5-1-2-8(7(12)3-5)19-9(13)6(4-14-19)10-15-17-18-16-10/h1-4H,13H2,(H,15,16,17,18)
Definition date:	2018-08-21
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine

J8S

J8S
Name:	(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone
Formula:	C21 H25 N O2 S
SMILES:	c1c(SC)ccc(c1OC)C(N3CCC(Cc2ccccc2)CC3)=O
InChi:	InChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
Definition date:	2018-08-23
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone

J9G

J9G
Name:	3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
Formula:	C19 H14 F2 N4 O
SMILES:	c4c(Nc1cnc2c(c1)NC(N2Cc3ccccc3)=O)c(cc(c4)F)F
InChi:	InChI=1S/C19H14F2N4O/c20-13-6-7-16(15(21)8-13)23-14-9-17-18(22-10-14)25(19(26)24-17)11-12-4-2-1-3-5-12/h1-10,23H,11H2,(H,24,26)
Definition date:	2018-08-24
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one

JK8

JK8
Name:	(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine
Formula:	C21 H17 Cl N2 O2
SMILES:	NC[CH](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4
InChi:	InChI=1S/C21H17ClN2O2/c22-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(24-26-19)25-20(13-23)14-6-2-1-3-7-14/h1-12,20H,13,23H2/t20-/m0/s1
Definition date:	2019-03-06
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine

JL2

JL2
Name:	3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile
Formula:	C24 H23 N5 O3
SMILES:	COc1cc(Nc2ncc3ccn(c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC
InChi:	InChI=1S/C24H23N5O3/c1-30-20-13-18(14-21(31-2)22(20)32-3)27-24-26-15-17-9-11-29(23(17)28-24)19-8-4-6-16(12-19)7-5-10-25/h4,6,8-9,11-15H,5,7H2,1-3H3,(H,26,27,28)
Definition date:	2019-03-08
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile

D29

D29
Name:	(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol
Formula:	C13 H11 F6 N O S2
SMILES:	FC(F)(F)c1cc(S(=O)[C@H]=[C@H]CCN=C/S)cc(c1)C(F)(F)F
InChi:	InChI=1S/C13H11F6NOS2/c14-12(15,16)9-5-10(13(17,18)19)7-11(6-9)23(21)4-2-1-3-20-8-22/h2,4-8H,1,3H2,(H,20,22)/b4-2+/t23-/m1/s1
Definition date:	2018-04-25
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol

VKE

VKE
Name:	[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid
Formula:	C11 H9 O7 P
SMILES:	C(P(=O)(O)O)C1=CC(=O)Oc2c1cc3c(c2)OCO3
InChi:	InChI=1S/C11H9O7P/c12-11-1-6(4-19(13,14)15)7-2-9-10(17-5-16-9)3-8(7)18-11/h1-3H,4-5H2,(H2,13,14,15)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid

MJ7

MJ7
Name:	5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine
Formula:	C27 H31 Cl N6 O3 S
SMILES:	C1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc5cc(c4ccc(cc4)Cl)ccc5
InChi:	InChI=1S/C27H31ClN6O3S/c28-20-8-6-18(7-9-20)19-5-3-4-17(12-19)13-30-10-1-2-11-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-9,12,15-16,21,23-24,27,30,35-36H,1-2,10-11,13-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
Definition date:	2019-04-04
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine

P9T

P9T
Name:	[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:	C10 H7 F2 O5 P
SMILES:	C2(=O)C=C(CP(=O)(O)O)c1c(cc(cc1F)F)O2
InChi:	InChI=1S/C10H7F2O5P/c11-6-2-7(12)10-5(4-18(14,15)16)1-9(13)17-8(10)3-6/h1-3H,4H2,(H2,14,15,16)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

T6Z

T6Z
Name:	[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Formula:	C11 H12 N O4 P
SMILES:	CN2C(C=C(CP(O)(=O)O)c1ccccc12)=O
InChi:	InChI=1S/C11H12NO4P/c1-12-10-5-3-2-4-9(10)8(6-11(12)13)7-17(14,15)16/h2-6H,7H2,1H3,(H2,14,15,16)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

O5E

O5E
Name:	(2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide
Formula:	C15 H14 N6 O
SMILES:	C(C(c1ccccc1)Nc2ccccc2)(=O)Nc3nnnn3
InChi:	InChI=1S/C15H14N6O/c22-14(17-15-18-20-21-19-15)13(11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13,16H,(H2,17,18,19,20,21,22)/t13-/m1/s1
Definition date:	2018-08-22
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	(2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide

XJE

XJE
Name:	[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:	C12 H13 O6 P
SMILES:	COc1c2c(cc(c1)C)OC(=O)C=C2CP(O)(=O)O
InChi:	InChI=1S/C12H13O6P/c1-7-3-9(17-2)12-8(6-19(14,15)16)5-11(13)18-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

Y3U

Y3U
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
Formula:	C19 H24 N4 O10 S
SMILES:	CN1C(=O)C=CN([CH]2O[CH](CO[S](=O)(=O)NC(=O)[CH](N)Cc3ccc(O)cc3)[CH](O)[CH]2O)C1=O
InChi:	InChI=1S/C19H24N4O10S/c1-22-14(25)6-7-23(19(22)29)18-16(27)15(26)13(33-18)9-32-34(30,31)21-17(28)12(20)8-10-2-4-11(24)5-3-10/h2-7,12-13,15-16,18,24,26-27H,8-9,20H2,1H3,(H,21,28)/t12-,13+,15+,16+,18+/m0/s1
Definition date:	2018-08-10
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate

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