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NRJ

NRJ
Name:	methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Formula:	C28 H28 Cl N5 O5
SMILES:	c3cc(cc4NC(CCC=CCC(N1C(OC(CC1)c2cccc(Cl)c2)=O)c5nc(c34)cn5)=O)NC(OC)=O
InChi:	InChI=1S/C28H28ClN5O5/c1-38-27(36)31-19-10-11-20-21(15-19)32-25(35)9-4-2-3-8-23(26-30-16-22(20)33-26)34-13-12-24(39-28(34)37)17-6-5-7-18(29)14-17/h2-3,5-7,10-11,14-16,23-24H,4,8-9,12-13H2,1H3,(H,30,33)(H,31,36)(H,32,35)/b3-2+/t23-,24+/m0/s1
Definition date:	2019-05-24
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

LU8

LU8
Name:	4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
Formula:	C27 H32 N2 O3
SMILES:	COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCN(C)CC4
InChi:	InChI=1S/C27H32N2O3/c1-18-23(21-8-6-19(7-9-21)20-10-12-29(2)13-11-20)16-28-17-24(18)22-14-25(30-3)27(32-5)26(15-22)31-4/h6-9,14-17,20H,10-13H2,1-5H3
Definition date:	2019-09-05
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine

KB7

KB7
Name:	5'-O-(ethylcarbamoyl)guanosine
Formula:	C13 H18 N6 O6
SMILES:	N1C(c3c(N=C1N)n(C2C(C(C(COC(=O)NCC)O2)O)O)cn3)=O
InChi:	InChI=1S/C13H18N6O6/c1-2-15-13(23)24-3-5-7(20)8(21)11(25-5)19-4-16-6-9(19)17-12(14)18-10(6)22/h4-5,7-8,11,20-21H,2-3H2,1H3,(H,15,23)(H3,14,17,18,22)/t5-,7-,8-,11-/m1/s1
Definition date:	2018-11-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5'-O-(ethylcarbamoyl)guanosine

KBD

KBD
Name:	5'-O-(benzylcarbamoyl)guanosine
Formula:	C18 H20 N6 O6
SMILES:	N1C(c2c(N=C1N)n(cn2)C4C(C(C(COC(NCc3ccccc3)=O)O4)O)O)=O
InChi:	InChI=1S/C18H20N6O6/c19-17-22-14-11(15(27)23-17)21-8-24(14)16-13(26)12(25)10(30-16)7-29-18(28)20-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,25-26H,6-7H2,(H,20,28)(H3,19,22,23,27)/t10-,12-,13-,16-/m1/s1
Definition date:	2018-11-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5'-O-(benzylcarbamoyl)guanosine

KBJ

KBJ
Name:	5'-O-[(2-phenylethyl)carbamoyl]guanosine
Formula:	C19 H22 N6 O6
SMILES:	C(NCCc1ccccc1)(OCC4OC(n2c3c(nc2)C(NC(=N3)N)=O)C(C4O)O)=O
InChi:	InChI=1S/C19H22N6O6/c20-18-23-15-12(16(28)24-18)22-9-25(15)17-14(27)13(26)11(31-17)8-30-19(29)21-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,26-27H,6-8H2,(H,21,29)(H3,20,23,24,28)/t11-,13-,14-,17-/m1/s1
Definition date:	2018-11-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5'-O-[(2-phenylethyl)carbamoyl]guanosine

KCO

KCO
Name:	Co-substituted beta-Keggin
Formula:	Co O38 Si W11
SMILES:	O=[W]123O[W]456(=O)O[Co]78O[W]9%10%11(=O)O[W]%12%13(=O)(O7)O[W]%14%15(=O)(O4)O[W]%16%17(=O)(O5)O[W]%18%19(=O)(O1)O[W]%20(=O)(O2)(O9)O[W]%21%22(=O)(O%18)O[W]%23(=O)(O%10)(O%12)O[W](=O)(O%14)(O%16)(O%21)[O]%22%23[Si]([O]8%11%13)([O]3%19%20)[O]6%15%17
InChi:	InChI=1S/Co.O4Si.34O.11W/c
Definition date:	2019-06-03
Last modified:	2019-09-13
Release date:	2019-09-18

O6M

O6M
Name:	3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
Formula:	C17 H12 N4 O2 S
SMILES:	c1(cccc(c1)S(Nc2ccc(C)c3c(cnc23)C#N)(=O)=O)C#N
InChi:	InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3
Definition date:	2019-06-12
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide

OKP

OKP
Name:	{5-[(3-aminopropyl)amino]pentyl}boronic acid
Formula:	C8 H21 B N2 O2
SMILES:	C(B(O)O)CCCCNCCCN
InChi:	InChI=1S/C8H21BN2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11-13H,1-8,10H2
Definition date:	2019-06-26
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	{5-[(3-aminopropyl)amino]pentyl}boronic acid

OKS

OKS
Name:	8-amino-N-hydroxyoctanamide
Formula:	C8 H18 N2 O2
SMILES:	C(CCCCCCC(=O)NO)N
InChi:	InChI=1S/C8H18N2O2/c9-7-5-3-1-2-4-6-8(11)10-12/h12H,1-7,9H2,(H,10,11)
Definition date:	2019-06-27
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	8-amino-N-hydroxyoctanamide

OQ1

OQ1
Name:	(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
Formula:	C9 H14 F2 N2 O3 S
SMILES:	C1(O)C(C(F)F)OC2C(C1O)N=C(S2)NCC
InChi:	InChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8-/m1/s1
Definition date:	2019-07-02
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

ZP1

ZP1
Name:	(4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid
Formula:	C18 H31 N4 O13 P3 S
SMILES:	CCO[P](O)(=O)[C](O)(CCC(O)=O)[CH]1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
InChi:	InChI=1S/C18H31N4O13P3S/c1-4-33-36(26,27)18(25,7-5-15(23)24)17-22(10-13-9-20-12(3)21-16(13)19)11(2)14(39-17)6-8-34-38(31,32)35-37(28,29)30/h9,17,25H,4-8,10H2,1-3H3,(H,23,24)(H,26,27)(H,31,32)(H2,19,20,21)(H2,28,29,30)/t17-,18+/m1/s1
Definition date:	2019-03-16
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	(4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid

QSP

QSP
Name:	(4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-oxidanyl-4-phosphono-butanoic acid
Formula:	C16 H27 N4 O13 P3 S
SMILES:	Cc1ncc(CN2[CH](SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)[C](O)(CCC(O)=O)[P](O)(O)=O)c(N)n1
InChi:	InChI=1S/C16H27N4O13P3S/c1-9-12(4-6-32-36(30,31)33-35(27,28)29)37-15(16(23,34(24,25)26)5-3-13(21)22)20(9)8-11-7-18-10(2)19-14(11)17/h7,15,23H,3-6,8H2,1-2H3,(H,21,22)(H,30,31)(H2,17,18,19)(H2,24,25,26)(H2,27,28,29)/t15-,16+/m1/s1
Definition date:	2019-03-16
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	(4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-oxidanyl-4-phosphono-butanoic acid

HRV

HRV
Name:	N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide
Formula:	C18 H14 Cl2 F4 N4 O2
SMILES:	CC3(c1cc(ccc1F)NC(c2ncc(Cl)cc2Cl)=O)C(C(F)(F)F)OCC(N)=N3
InChi:	InChI=1S/C18H14Cl2F4N4O2/c1-17(16(18(22,23)24)30-7-13(25)28-17)10-5-9(2-3-12(10)21)27-15(29)14-11(20)4-8(19)6-26-14/h2-6,16H,7H2,1H3,(H2,25,28)(H,27,29)/t16-,17-/m1/s1
Definition date:	2018-07-19
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide

G5T

G5T
Name:	3-(6-morpholin-4-ylpyridin-2-yl)phenol
Formula:	C15 H16 N2 O2
SMILES:	Oc1cccc(c1)c2cccc(n2)N3CCOCC3
InChi:	InChI=1S/C15H16N2O2/c18-13-4-1-3-12(11-13)14-5-2-6-15(16-14)17-7-9-19-10-8-17/h1-6,11,18H,7-10H2
Definition date:	2018-08-29
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	3-(6-morpholin-4-ylpyridin-2-yl)phenol

G62

G62
Name:	3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol
Formula:	C17 H17 N O2
SMILES:	Oc1cccc(c1)c2cccc(n2)[C]34CCOC[CH]3C4
InChi:	InChI=1S/C17H17NO2/c19-14-4-1-3-12(9-14)15-5-2-6-16(18-15)17-7-8-20-11-13(17)10-17/h1-6,9,13,19H,7-8,10-11H2/t13-,17+/m1/s1
Definition date:	2018-08-29
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol

G68

G68
Name:	3-[6-(oxan-4-yl)pyridin-2-yl]phenol
Formula:	C16 H17 N O2
SMILES:	Oc1cccc(c1)c2cccc(n2)C3CCOCC3
InChi:	InChI=1S/C16H17NO2/c18-14-4-1-3-13(11-14)16-6-2-5-15(17-16)12-7-9-19-10-8-12/h1-6,11-12,18H,7-10H2
Definition date:	2018-08-29
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	3-[6-(oxan-4-yl)pyridin-2-yl]phenol

9VS

9VS
Name:	cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol
Formula:	C38 H43 N7 O3
SMILES:	OC1CCC(CC1)Nc7c(c3ccc(CN2CCN(C)CC2)cc3)cnc(Nc6ccc(C#Cc5nccc(C4OCCO4)c5)cc6)n7
InChi:	InChI=1S/C38H43N7O3/c1-44-18-20-45(21-19-44)26-28-2-7-29(8-3-28)35-25-40-38(43-36(35)41-31-12-14-34(46)15-13-31)42-32-9-4-27(5-10-32)6-11-33-24-30(16-17-39-33)37-47-22-23-48-37/h2-5,7-10,16-17,24-25,31,34,37,46H,12-15,18-23,26H2,1H3,(H2,40,41,42,43)/t31-,34+
Definition date:	2017-06-15
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol

A0L

A0L
Name:	2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one
Formula:	C31 H34 N6 O4
SMILES:	c5(CC4=C(N=C(CCCC)N(Cc3ccc(c1c(cccc1)C=2NC(=O)ON=2)cc3)C4=O)C)nc(C(C)(C)C)no5
InChi:	InChI=1S/C31H34N6O4/c1-6-7-12-25-32-19(2)24(17-26-33-29(36-40-26)31(3,4)5)28(38)37(25)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)27-34-30(39)41-35-27/h8-11,13-16H,6-7,12,17-18H2,1-5H3,(H,34,35,39)
Definition date:	2018-09-11
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one

FBK

FBK
Name:	3-[6-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid
Formula:	C18 H13 N O3
SMILES:	Oc1cccc(c1)c2cccc(n2)c3cccc(c3)C(O)=O
InChi:	InChI=1S/C18H13NO3/c20-15-7-2-5-13(11-15)17-9-3-8-16(19-17)12-4-1-6-14(10-12)18(21)22/h1-11,20H,(H,21,22)
Definition date:	2018-06-19
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	3-[6-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid

GJT

GJT
Name:	(3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid
Formula:	C17 H26 N4 O5
SMILES:	CCC(CC)O[CH]1C=C(C[CH]([CH]1NC(C)=O)n2cc(CO)nn2)C(O)=O
InChi:	InChI=1S/C17H26N4O5/c1-4-13(5-2)26-15-7-11(17(24)25)6-14(16(15)18-10(3)23)21-8-12(9-22)19-20-21/h7-8,13-16,22H,4-6,9H2,1-3H3,(H,18,23)(H,24,25)/t14-,15+,16+/m0/s1
Definition date:	2018-09-19
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	(3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid

E26

E26
Name:	(4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
Formula:	C21 H27 N O6
SMILES:	CCNc1cc(O)c2C(=O)O[CH](C)[CH](C)C=CC(=O)[CH](O)[CH](O)CC=Cc2c1
InChi:	InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h5-6,8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1
Definition date:	2018-10-30
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	(4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

JSQ

JSQ
Name:	2-fluoro-ATP
Formula:	C10 H15 F N5 O13 P3
SMILES:	Nc1nc(F)nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C10H15FN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
Definition date:	2019-03-25
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-fluoranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

JTE

JTE
Name:	(2~{R})-2-[4-(3,5-dimethylphenyl)-3-fluoranyl-phenyl]propanoic acid
Formula:	C17 H17 F O2
SMILES:	C[CH](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc(C)c2
InChi:	InChI=1S/C17H17FO2/c1-10-6-11(2)8-14(7-10)15-5-4-13(9-16(15)18)12(3)17(19)20/h4-9,12H,1-3H3,(H,19,20)/t12-/m1/s1
Definition date:	2019-03-26
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	(2~{R})-2-[4-(3,5-dimethylphenyl)-3-fluoranyl-phenyl]propanoic acid

JTN

JTN
Name:	1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid
Formula:	C16 H11 Cl2 F O2
SMILES:	OC(=O)C1(CC1)c2ccc(c(F)c2)c3cc(Cl)cc(Cl)c3
InChi:	InChI=1S/C16H11Cl2FO2/c17-11-5-9(6-12(18)8-11)13-2-1-10(7-14(13)19)16(3-4-16)15(20)21/h1-2,5-8H,3-4H2,(H,20,21)
Definition date:	2019-03-27
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid

MWS

MWS
Name:	4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
Formula:	C21 H24 O6
SMILES:	[C@H](COc2c1c(OC(C=C1)=O)cc3c2cco3)=C(C)CCC(C(C)(C)O)O
InChi:	InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8-/t18-/m0/s1
Definition date:	2019-04-23
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one

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