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GQE

GQE
Name:	3-benzamido-4-methoxy-~{N}-oxidanyl-benzamide
Formula:	C15 H14 N2 O4
SMILES:	COc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO
InChi:	InChI=1S/C15H14N2O4/c1-21-13-8-7-11(15(19)17-20)9-12(13)16-14(18)10-5-3-2-4-6-10/h2-9,20H,1H3,(H,16,18)(H,17,19)
Definition date:	2018-10-03
Last modified:	2018-10-26
Release date:	2018-10-31
Identifier:	3-benzamido-4-methoxy-~{N}-oxidanyl-benzamide

GQN

GQN
Name:	4-methoxy-~{N}-oxidanyl-3-[(4-phenylphenyl)carbonylamino]benzamide
Formula:	C21 H18 N2 O4
SMILES:	COc1ccc(cc1NC(=O)c2ccc(cc2)c3ccccc3)C(=O)NO
InChi:	InChI=1S/C21H18N2O4/c1-27-19-12-11-17(21(25)23-26)13-18(19)22-20(24)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13,26H,1H3,(H,22,24)(H,23,25)
Definition date:	2018-10-04
Last modified:	2018-10-26
Release date:	2018-10-31
Identifier:	4-methoxy-~{N}-oxidanyl-3-[(4-phenylphenyl)carbonylamino]benzamide

GQW

GQW
Name:	~{N}-[2-chloranyl-5-(oxidanylcarbamoyl)phenyl]-1-benzothiophene-7-carboxamide
Formula:	C16 H11 Cl N2 O3 S
SMILES:	ONC(=O)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1
InChi:	InChI=1S/C16H11ClN2O3S/c17-12-5-4-10(15(20)19-22)8-13(12)18-16(21)11-3-1-2-9-6-7-23-14(9)11/h1-8,22H,(H,18,21)(H,19,20)
Definition date:	2018-10-04
Last modified:	2018-10-26
Release date:	2018-10-31
Identifier:	~{N}-[2-chloranyl-5-(oxidanylcarbamoyl)phenyl]-1-benzothiophene-7-carboxamide

GQZ

GQZ
Name:	~{N}1-oxidanyl-~{N}3-phenyl-benzene-1,3-dicarboxamide
Formula:	C14 H12 N2 O3
SMILES:	ONC(=O)c1cccc(c1)C(=O)Nc2ccccc2
InChi:	InChI=1S/C14H12N2O3/c17-13(15-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(18)16-19/h1-9,19H,(H,15,17)(H,16,18)
Definition date:	2018-10-04
Last modified:	2018-10-26
Release date:	2018-10-31
Identifier:	~{N}1-oxidanyl-~{N}3-phenyl-benzene-1,3-dicarboxamide

GRK

GRK
Name:	4-methoxy-~{N}-oxidanyl-3-(2-phenylethanoylamino)benzamide
Formula:	C16 H16 N2 O4
SMILES:	COc1ccc(cc1NC(=O)Cc2ccccc2)C(=O)NO
InChi:	InChI=1S/C16H16N2O4/c1-22-14-8-7-12(16(20)18-21)10-13(14)17-15(19)9-11-5-3-2-4-6-11/h2-8,10,21H,9H2,1H3,(H,17,19)(H,18,20)
Definition date:	2018-10-05
Last modified:	2018-10-26
Release date:	2018-10-31
Identifier:	4-methoxy-~{N}-oxidanyl-3-(2-phenylethanoylamino)benzamide

BGH

BGH
Name:	[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-ethanoyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C13 H20 N5 O9 P
SMILES:	CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2CN(C(C)=O)C3=C2N=C(N)NC3=O
InChi:	InChI=1S/C13H20N5O9P/c1-5(19)17-4-18(10-7(17)11(21)16-13(14)15-10)12-9(25-2)8(20)6(27-12)3-26-28(22,23)24/h6,8-9,12,20H,3-4H2,1-2H3,(H2,22,23,24)(H3,14,15,16,21)/t6-,8-,9-,12-/m1/s1
Definition date:	2017-10-04
Last modified:	2018-10-20
Release date:	2018-01-24
Identifier:	[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-ethanoyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

JQS

JQS
Name:	5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
Formula:	C10 H15 N4 O9 P
SMILES:	c2(ncn(C1C(O)C(O)C(COP(O)(O)=O)O1)c2N=[C@H]N)C(O)=O
InChi:	InChI=1S/C10H15N4O9P/c11-2-12-8-5(10(17)18)13-3-14(8)9-7(16)6(15)4(23-9)1-22-24(19,20)21/h2-4,6-7,9,15-16H,1H2,(H2,11,12)(H,17,18)(H2,19,20,21)/t4-,6-,7-,9-/m1/s1
Definition date:	2018-09-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid

MUM

MUM
Name:	5'-O-(dihydroxyphosphanyl)-5-methyl-5,6-dihydrouridine
Formula:	C10 H17 N2 O8 P
SMILES:	C1(C(NC(N(C1)C2OC(C(O)C2O)COP(O)O)=O)=O)C
InChi:	InChI=1S/C10H17N2O8P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(20-9)3-19-21(17)18/h4-7,9,13-14,17-18H,2-3H2,1H3,(H,11,15,16)/t4-,5-,6-,7-,9-/m1/s1
Definition date:	2018-06-04
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	5'-O-(dihydroxyphosphanyl)-5-methyl-5,6-dihydrouridine

9U5

9U5
Name:	4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid
Formula:	C23 H23 N O2
SMILES:	CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O
InChi:	InChI=1S/C23H23NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-16H,1-4H3,(H,25,26)
Definition date:	2017-07-12
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid

9WP

9WP
Name:	4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
Formula:	C24 H25 F3 N2 O3
SMILES:	c1cc(O)c(c2c(c(oc12)C)C(Nc3ccc(cc3)C(F)(F)F)=O)CN4CCCCCC4
InChi:	InChI=1S/C24H25F3N2O3/c1-15-21(23(31)28-17-8-6-16(7-9-17)24(25,26)27)22-18(19(30)10-11-20(22)32-15)14-29-12-4-2-3-5-13-29/h6-11,30H,2-5,12-14H2,1H3,(H,28,31)
Definition date:	2017-06-20
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide

A4R

A4R
Name:	N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
Formula:	C26 H39 N5 O S
SMILES:	Cc1nnc(n1C2CC3CCC(C2)N3CCC(NC(=O)C4CCCC4)c5cccs5)C(C)C
InChi:	InChI=1S/C26H39N5OS/c1-17(2)25-29-28-18(3)31(25)22-15-20-10-11-21(16-22)30(20)13-12-23(24-9-6-14-33-24)27-26(32)19-7-4-5-8-19/h6,9,14,17,19-23H,4-5,7-8,10-13,15-16H2,1-3H3,(H,27,32)/t20-,21+,22-,23-/m0/s1
Definition date:	2018-09-19
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide

A4X

A4X
Name:	4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
Formula:	C27 H39 F2 N5 O S
SMILES:	c1(C(C)C)n(c(C)nn1)C2CC5CCC(C2)N5CCC(NC(C3CCC(F)(F)CC3)=O)c4ccsc4
InChi:	InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1
Definition date:	2018-09-19
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide

94U

94U
Name:	N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
Formula:	C16 H18 N4 O S
SMILES:	c2(C(Nc1ccc(N(CC)CC)cc1)=O)nc3c(c2)scn3
InChi:	InChI=1S/C16H18N4OS/c1-3-20(4-2)12-7-5-11(6-8-12)18-16(21)13-9-14-15(19-13)17-10-22-14/h5-10,19H,3-4H2,1-2H3,(H,18,21)
Definition date:	2017-12-19
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

C0H

C0H
Name:	~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
Formula:	C9 H8 Cl N5
SMILES:	Nc1ncnc(Nc2ccccc2Cl)n1
InChi:	InChI=1S/C9H8ClN5/c10-6-3-1-2-4-7(6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)
Definition date:	2017-11-03
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine

C0Q

C0Q
Name:	anilinopyrimidine ligand
Formula:	C21 H25 Cl N6 O3
SMILES:	CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[CH]5COCCOc(c3)c12
InChi:	InChI=1S/C21H25ClN6O3/c1-27-18(29)3-2-13-8-14-9-17(19(13)27)31-7-6-30-12-15-10-23-4-5-28(15)21-24-11-16(22)20(25-14)26-21/h8-9,11,15,23H,2-7,10,12H2,1H3,(H,24,25,26)/t15-/m1/s1
Definition date:	2017-11-04
Last modified:	2018-10-19
Release date:	2018-10-24

C1W

C1W
Name:	2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid
Formula:	C17 H11 Cl2 F N4 O2
SMILES:	OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl
InChi:	InChI=1S/C17H11Cl2FN4O2/c18-13-7-11(5-6-12(13)16(25)26)23-17-21-8-14(19)15(24-17)22-10-3-1-9(20)2-4-10/h1-8H,(H,25,26)(H2,21,22,23,24)
Definition date:	2017-11-04
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid

D3J

D3J
Name:	(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
Formula:	C26 H18 Cl F N2 O3 S2
SMILES:	c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4ccsc4)n5
InChi:	InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m1/s1
Definition date:	2017-10-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one

D3S

D3S
Name:	(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
Formula:	C23 H17 Cl O4 S
SMILES:	c4ccc(SC=2C(OC(c1ccccc1O)(CC=2O)c3ccccc3)=O)c(c4)Cl
InChi:	InChI=1S/C23H17ClO4S/c24-17-11-5-7-13-20(17)29-21-19(26)14-23(28-22(21)27,15-8-2-1-3-9-15)16-10-4-6-12-18(16)25/h1-13,25-26H,14H2/t23-/m0/s1
Definition date:	2017-10-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one

D47

D47
Name:	(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
Formula:	C26 H19 Cl F N3 O2 S2
SMILES:	c1(c(cccc1)SC2C(NC(CC2=O)(c3nc(ccc3)Nc4ccc(cc4)F)c5cscc5)=O)Cl
InChi:	InChI=1S/C26H19ClFN3O2S2/c27-19-4-1-2-5-21(19)35-24-20(32)14-26(31-25(24)33,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,24H,14H2,(H,29,30)(H,31,33)/t24-,26-/m0/s1
Definition date:	2017-10-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione

D4A

D4A
Name:	(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Formula:	C26 H18 Cl F N2 O3 S2
SMILES:	c1c(ccc(c1)F)Nc5cccc(C3(c2cscc2)CC(=C(C(=O)O3)Sc4ccccc4Cl)O)n5
InChi:	InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(33-25(24)32,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,29,30)/t26-/m1/s1
Definition date:	2017-10-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one

D4J

D4J
Name:	(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
Formula:	C26 H18 Cl F N2 O3 S2
SMILES:	c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4cscc4)n5
InChi:	InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m0/s1
Definition date:	2017-10-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one

D4S

D4S
Name:	(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Formula:	C21 H16 Cl N O3 S2
SMILES:	c4ccc(SC=2C(OC(c1cccc(c1)N)(CC=2O)c3cscc3)=O)c(c4)Cl
InChi:	InChI=1S/C21H16ClNO3S2/c22-16-6-1-2-7-18(16)28-19-17(24)11-21(26-20(19)25,14-8-9-27-12-14)13-4-3-5-15(23)10-13/h1-10,12,24H,11,23H2/t21-/m1/s1
Definition date:	2017-10-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one

BKZ

BKZ
Name:	4-(4-hydroxyphenyl)butan-2-one
Formula:	C10 H12 O2
SMILES:	CC(=O)CCc1ccc(O)cc1
InChi:	InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
Definition date:	2017-10-10
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	4-(4-hydroxyphenyl)butan-2-one

DVE

DVE
Name:	Obtusifoliol
Formula:	C30 H50 O
SMILES:	CC(C)C(=C)CC[CH](C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CC[CH](O)[CH](C)[CH]4CC3
InChi:	InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1
Definition date:	2018-02-02
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(3~{S},4~{S},5~{S},10~{S},13~{R},14~{R},17~{R})-4,10,13,14-tetramethyl-17-[(2~{R})-6-methyl-5-methylidene-heptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

E9H

E9H
Name:	hexadecyl dihydrogen phosphate
Formula:	C16 H35 O4 P
SMILES:	CCCCCCCCCCCCCCCCO[P](O)(O)=O
InChi:	InChI=1S/C16H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H2,17,18,19)
Definition date:	2018-03-06
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	hexadecyl dihydrogen phosphate

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