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P5U

P5U
Name:	O-[(4-cyanophenyl)sulfonyl]-L-serine
Formula:	C10 H10 N2 O5 S
SMILES:	NC(C(=O)O)COS(c1ccc(cc1)C#N)(=O)=O
InChi:	InChI=1S/C10H10N2O5S/c11-5-7-1-3-8(4-2-7)18(15,16)17-6-9(12)10(13)14/h1-4,9H,6,12H2,(H,13,14)/t9-/m0/s1
Definition date:	2018-06-28
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	O-[(4-cyanophenyl)sulfonyl]-L-serine

HFY

HFY
Name:	8-{[(2-chlorophenyl)methyl]amino}adenosine
Formula:	C17 H19 Cl N6 O4
SMILES:	OC4C(n2c(nc1c(N)ncnc12)NCc3ccccc3Cl)OC(CO)C4O
InChi:	InChI=1S/C17H19ClN6O4/c18-9-4-2-1-3-8(9)5-20-17-23-11-14(19)21-7-22-15(11)24(17)16-13(27)12(26)10(6-25)28-16/h1-4,7,10,12-13,16,25-27H,5-6H2,(H,20,23)(H2,19,21,22)/t10-,12-,13-,16-/m1/s1
Definition date:	2018-06-28
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	8-{[(2-chlorophenyl)methyl]amino}adenosine

JJW

JJW
Name:	(2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
Formula:	C17 H24 N4 O4
SMILES:	CCOCCOc1ccc(cc1)c2cn(C[CH]3NC[CH](O)[CH]3O)nn2
InChi:	InChI=1S/C17H24N4O4/c1-2-24-7-8-25-13-5-3-12(4-6-13)14-10-21(20-19-14)11-15-17(23)16(22)9-18-15/h3-6,10,15-18,22-23H,2,7-9,11H2,1H3/t15-,16+,17-/m0/s1
Definition date:	2019-03-06
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	(2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol

VX7

VX7
Name:	N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
Formula:	C24 H28 N2 O3
SMILES:	O=C2c1ccccc1NC=C2C(Nc3c(cc(c(c3)O)C(C)(C)C)C(C)(C)C)=O
InChi:	InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Definition date:	2019-02-25
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

G4B

G4B
Name:	THALASSOSPIRAMIDE C
Formula:	C43 H61 N5 O9
SMILES:	CCCCCCC=CCC(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](C(C)C)C(=O)N[CH]2CCC(=O)N[CH](C(C)C)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)OC2
InChi:	InChI=1S/C43H61N5O9/c1-6-7-8-9-10-11-12-13-36(51)45-34(24-29-14-19-32(49)20-15-29)40(53)48-39(28(4)5)41(54)44-31-18-23-37(52)47-38(27(2)3)42(55)46-35(43(56)57-26-31)25-30-16-21-33(50)22-17-30/h11-12,14-17,19-22,27-28,31,34-35,38-39,49-50H,6-10,13,18,23-26H2,1-5H3,(H,44,54)(H,45,51)(H,46,55)(H,47,52)(H,48,53)/b12-11-/t31-,34+,35+,38+,39+/m1/s1
Definition date:	2018-08-24
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	(~{Z})-~{N}-[(2~{S})-3-(4-hydroxyphenyl)-1-[[(2~{S})-1-[[(3~{S},6~{S},11~{R})-3-[(4-hydroxyphenyl)methyl]-2,5,8-tris(oxidanylidene)-6-propan-2-yl-1-oxa-4,7-diazacyclododec-11-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]dec-3-enamide

J1M

J1M
Name:	(2S)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
Formula:	C24 H26 N2 O6 S
SMILES:	c1(ccc(cc1)OCc2ccccc2)C=3C=CN(CCC(C(NO)=O)(C)S(C)(=O)=O)C(C=3)=O
InChi:	InChI=1S/C24H26N2O6S/c1-24(23(28)25-29,33(2,30)31)13-15-26-14-12-20(16-22(26)27)19-8-10-21(11-9-19)32-17-18-6-4-3-5-7-18/h3-12,14,16,29H,13,15,17H2,1-2H3,(H,25,28)/t24-/m0/s1
Definition date:	2018-08-03
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	(2S)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide

JT7

JT7
Name:	N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
Formula:	C19 H30 B Cl N2 O5
SMILES:	Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=O)ccc(OC)c1
InChi:	InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
Definition date:	2017-11-01
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide

KBS

KBS
Name:	2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
Formula:	C18 H21 N O5 S2
SMILES:	c1c(ccc(c1C(=O)O)Sc2ccc(OC)cc2)S(N(C)C(C)C)(=O)=O
InChi:	InChI=1S/C18H21NO5S2/c1-12(2)19(3)26(22,23)15-9-10-17(16(11-15)18(20)21)25-14-7-5-13(24-4)6-8-14/h5-12H,1-4H3,(H,20,21)
Definition date:	2018-11-19
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid

KBV

KBV
Name:	(3R)-3-amino-4-(4-tert-butylphenyl)butanoic acid
Formula:	C14 H21 N O2
SMILES:	NC(Cc1ccc(C(C)(C)C)cc1)CC(=O)O
InChi:	InChI=1S/C14H21NO2/c1-14(2,3)11-6-4-10(5-7-11)8-12(15)9-13(16)17/h4-7,12H,8-9,15H2,1-3H3,(H,16,17)/t12-/m1/s1
Definition date:	2018-11-19
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	(3R)-3-amino-4-(4-tert-butylphenyl)butanoic acid

KBY

KBY
Name:	N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
Formula:	C34 H43 N3 O7 S2
SMILES:	c1c(ccc(c1C(=O)NC(Cc2ccc(C(C)(C)C)cc2)CC(=O)NCC(=O)O)Sc3ccc(OC)cc3)S(N(C)C(C)C)(=O)=O
InChi:	InChI=1S/C34H43N3O7S2/c1-22(2)37(6)46(42,43)28-16-17-30(45-27-14-12-26(44-7)13-15-27)29(20-28)33(41)36-25(19-31(38)35-21-32(39)40)18-23-8-10-24(11-9-23)34(3,4)5/h8-17,20,22,25H,18-19,21H2,1-7H3,(H,35,38)(H,36,41)(H,39,40)/t25-/m1/s1
Definition date:	2018-11-19
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine

CV2

CV2
Name:	(S)-(1-amino-2phenylallyl)phosphonic acid
Formula:	C9 H12 N O3 P
SMILES:	N[CH](C(=C)c1ccccc1)[P](O)(O)=O
InChi:	InChI=1S/C9H12NO3P/c1-7(9(10)14(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1,10H2,(H2,11,12,13)/t9-/m0/s1
Definition date:	2017-12-06
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	[(1~{S})-1-azanyl-2-phenyl-prop-2-enyl]phosphonic acid

CWW

CWW
Name:	4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide
Formula:	C17 H16 Br N7 O2
SMILES:	CCNC(=O)Nc1cc(n2cc(Br)cn2)c(cn1)C(=O)Nc3cccnc3
InChi:	InChI=1S/C17H16BrN7O2/c1-2-20-17(27)24-15-6-14(25-10-11(18)7-22-25)13(9-21-15)16(26)23-12-4-3-5-19-8-12/h3-10H,2H2,1H3,(H,23,26)(H2,20,21,24,27)
Definition date:	2017-12-12
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide

CZ5

CZ5
Name:	6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide
Formula:	C17 H17 N7 O2
SMILES:	CCNC(=O)Nc1cc(n2cccn2)c(cn1)C(=O)Nc3cccnc3
InChi:	InChI=1S/C17H17N7O2/c1-2-19-17(26)23-15-9-14(24-8-4-7-21-24)13(11-20-15)16(25)22-12-5-3-6-18-10-12/h3-11H,2H2,1H3,(H,22,25)(H2,19,20,23,26)
Definition date:	2017-12-13
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide

D0H

D0H
Name:	6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide
Formula:	C23 H25 N5 O2
SMILES:	CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(cn1)C(=O)Nc3cccc(C)c3
InChi:	InChI=1S/C23H25N5O2/c1-4-24-23(30)28-21-13-20(26-17-9-5-7-15(2)11-17)19(14-25-21)22(29)27-18-10-6-8-16(3)12-18/h5-14H,4H2,1-3H3,(H,27,29)(H3,24,25,26,28,30)
Definition date:	2017-12-14
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide

EH2

EH2
Name:	2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid
Formula:	C13 H10 O2 S
SMILES:	OC(=O)c1ccccc1C=Cc2sccc2
InChi:	InChI=1S/C13H10O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-9H,(H,14,15)/b8-7+
Definition date:	2018-03-22
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid

EHH

EHH
Name:	[3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)phenyl]methanamine
Formula:	C18 H20 N4
SMILES:	Cn1cnc(c1c2ccncc2)c3c(C)cc(CN)cc3C
InChi:	InChI=1S/C18H20N4/c1-12-8-14(10-19)9-13(2)16(12)17-18(22(3)11-21-17)15-4-6-20-7-5-15/h4-9,11H,10,19H2,1-3H3
Definition date:	2018-03-23
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	[3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)phenyl]methanamine

EHQ

EHQ
Name:	3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole
Formula:	C13 H12 N4 O
SMILES:	Cc1onc(C)c1c2n[nH]cc2c3ccncc3
InChi:	InChI=1S/C13H12N4O/c1-8-12(9(2)18-17-8)13-11(7-15-16-13)10-3-5-14-6-4-10/h3-7H,1-2H3,(H,15,16)
Definition date:	2018-03-23
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole

EHT

EHT
Name:	3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)-1,2-oxazole
Formula:	C14 H14 N4 O
SMILES:	Cn1cnc(c1c2ccncc2)c3c(C)onc3C
InChi:	InChI=1S/C14H14N4O/c1-9-12(10(2)19-17-9)13-14(18(3)8-16-13)11-4-6-15-7-5-11/h4-8H,1-3H3
Definition date:	2018-03-23
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)-1,2-oxazole

EHW

EHW
Name:	4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-1,2-oxazole
Formula:	C18 H15 F N4 O
SMILES:	Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)onc4C
InChi:	InChI=1S/C18H15FN4O/c1-10-16(11(2)24-22-10)17-18(23(3)9-21-17)14-6-7-20-15-8-12(19)4-5-13(14)15/h4-9H,1-3H3
Definition date:	2018-03-23
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-1,2-oxazole

EJE

EJE
Name:	[4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine
Formula:	C22 H21 F N4
SMILES:	Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)cc(CN)cc4C
InChi:	InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3
Definition date:	2018-03-23
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	[4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine

KQK

KQK
Name:	~{N},~{N}-dimethyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
Formula:	C12 H12 N6
SMILES:	CN(C)c1nccc(n1)c2cnn3ncccc23
InChi:	InChI=1S/C12H12N6/c1-17(2)12-13-7-5-10(16-12)9-8-15-18-11(9)4-3-6-14-18/h3-8H,1-2H3
Definition date:	2019-06-18
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	~{N},~{N}-dimethyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine

KQZ

KQZ
Name:	~{N},~{N}-dimethyl-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
Formula:	C13 H13 N5
SMILES:	CN(C)c1nccc(n1)c2c[nH]c3ncccc23
InChi:	InChI=1S/C13H13N5/c1-18(2)13-15-7-5-11(17-13)10-8-16-12-9(10)4-3-6-14-12/h3-8H,1-2H3,(H,14,16)
Definition date:	2019-06-18
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	~{N},~{N}-dimethyl-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

KRK

KRK
Name:	3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine
Formula:	C14 H13 F N6
SMILES:	F[CH]1CCN(C1)c2nccc(n2)c3cnn4ncccc34
InChi:	InChI=1S/C14H13FN6/c15-10-4-7-20(9-10)14-16-6-3-12(19-14)11-8-18-21-13(11)2-1-5-17-21/h1-3,5-6,8,10H,4,7,9H2/t10-/m0/s1
Definition date:	2019-06-19
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine

H1H

H1H
Name:	5-methoxy-2-[[(1~{S})-1-(2-methoxyphenyl)ethyl]carbamoylamino]-4-(4-methylpentoxy)benzoic acid
Formula:	C24 H32 N2 O6
SMILES:	COc1ccccc1[CH](C)NC(=O)Nc2cc(OCCCC(C)C)c(OC)cc2C(O)=O
InChi:	InChI=1S/C24H32N2O6/c1-15(2)9-8-12-32-22-14-19(18(23(27)28)13-21(22)31-5)26-24(29)25-16(3)17-10-6-7-11-20(17)30-4/h6-7,10-11,13-16H,8-9,12H2,1-5H3,(H,27,28)(H2,25,26,29)/t16-/m0/s1
Definition date:	2018-11-02
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	5-methoxy-2-[[(1~{S})-1-(2-methoxyphenyl)ethyl]carbamoylamino]-4-(4-methylpentoxy)benzoic acid

N9V

N9V
Name:	5'-O-[(S)-{[(S)-[(3R)-4-({(1E)-3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxoprop-1-en-1-yl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
Formula:	C26 H40 N7 O19 P3 S
SMILES:	CCC(C(O)=O)C(SCCNC([C@H]=CNC(C(O)C(COP(=O)(O)OP(=O)(O)OCC3C(C(O)C(n2cnc1c(N)ncnc12)O3)OP(O)(=O)O)(C)C)=O)=O)=O
InChi:	InChI=1S/C26H40N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h5-6,11-14,17-19,23,35-36H,4,7-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b6-5+/t13-,14+,17+,18+,19-,23+/m0/s1
Definition date:	2019-05-10
Last modified:	2019-06-21
Release date:	2019-06-26
Identifier:	5'-O-[(S)-{[(S)-[(3R)-4-({(1E)-3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxoprop-1-en-1-yl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)

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