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8LQ

8LQ
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (3~{S})-3-oxidanylbutanoate
Formula:	C14 H20 N5 O9 P
SMILES:	C[CH](O)CC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C14H20N5O9P/c1-6(20)2-8(21)28-29(24,25)26-3-7-10(22)11(23)14(27-7)19-5-18-9-12(15)16-4-17-13(9)19/h4-7,10-11,14,20,22-23H,2-3H2,1H3,(H,24,25)(H2,15,16,17)/t6-,7+,10+,11+,14+/m0/s1
Definition date:	2017-02-09
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (3~{S})-3-oxidanylbutanoate

P5J

P5J
Name:	(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one
Formula:	C27 H22 N6 O
SMILES:	c1(nc2c(cnn2cc1)c3ccc4NC(C(C)(c4c3)Cc5ccccc5)=O)c6cnc(nc6)C
InChi:	InChI=1S/C27H22N6O/c1-17-28-14-20(15-29-17)23-10-11-33-25(31-23)21(16-30-33)19-8-9-24-22(12-19)27(2,26(34)32-24)13-18-6-4-3-5-7-18/h3-12,14-16H,13H2,1-2H3,(H,32,34)/t27-/m0/s1
Definition date:	2019-07-31
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one

P5V

P5V
Name:	(3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one
Formula:	C23 H20 N4 O2
SMILES:	C2(=O)Nc1ccc(cc1C24CCCN4C(=O)C3CC3)c5cc6c(cc5)nccn6
InChi:	InChI=1S/C23H20N4O2/c28-21(14-2-3-14)27-11-1-8-23(27)17-12-15(4-6-18(17)26-22(23)29)16-5-7-19-20(13-16)25-10-9-24-19/h4-7,9-10,12-14H,1-3,8,11H2,(H,26,29)/t23-/m0/s1
Definition date:	2019-07-31
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	(3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one

B9X

B9X
Name:	[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate
Formula:	C17 H26 N5 O9 P
SMILES:	CCOCCOCCC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C17H26N5O9P/c1-2-27-5-6-28-4-3-14(23)31-11-7-13(30-12(11)8-29-32(24,25)26)22-10-21-15-16(18)19-9-20-17(15)22/h9-13H,2-8H2,1H3,(H2,18,19,20)(H2,24,25,26)/t11-,12+,13+/m0/s1
Definition date:	2019-03-14
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate

B0U

B0U
Name:	3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid
Formula:	C9 H19 N O5
SMILES:	NCCOCCOCCOCCC(O)=O
InChi:	InChI=1S/C9H19NO5/c10-2-4-14-6-8-15-7-5-13-3-1-9(11)12/h1-8,10H2,(H,11,12)
Definition date:	2018-12-27
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid

HDQ

HDQ
Name:	3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide
Formula:	C14 H29 B N3 O5
SMILES:	N[C]1(CN(C[CH]2CCCCN2)C[CH]1CCC[B-](O)(O)O)C(O)=O
InChi:	InChI=1S/C14H29BN3O5/c16-14(13(19)20)10-18(9-12-5-1-2-7-17-12)8-11(14)4-3-6-15(21,22)23/h11-12,17,21-23H,1-10,16H2,(H,19,20)/q-1/t11-,12-,14-/m0/s1
Definition date:	2018-12-04
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide

HE8

HE8
Name:	3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide
Formula:	C8 H18 B N2 O5
SMILES:	N[C]1(CNC[CH]1CCC[B-](O)(O)O)C(O)=O
InChi:	InChI=1S/C8H18BN2O5/c10-8(7(12)13)5-11-4-6(8)2-1-3-9(14,15)16/h6,11,14-16H,1-5,10H2,(H,12,13)/q-1/t6-,8-/m0/s1
Definition date:	2018-12-04
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide

C6R

C6R
Name:	N-[3-[(4S,5R)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
Formula:	C23 H21 F2 N5 O2 S
SMILES:	C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
InChi:	InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23-/m1/s1
Definition date:	2019-04-11
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	~{N}-[3-[(4~{S},5~{R})-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

C6U

C6U
Name:	N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide
Formula:	C17 H16 Cl F N4 O S
SMILES:	C[C]1(CCSC(=N1)N)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F
InChi:	InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
Definition date:	2019-04-11
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide

C7O

C7O
Name:	N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
Formula:	C21 H23 F2 N5 O4 S2
SMILES:	C[C]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
InChi:	InChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1
Definition date:	2019-04-12
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	~{N}-[3-[(5~{R})-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

C7X

C7X
Name:	N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
Formula:	C23 H21 F2 N5 O2 S
SMILES:	C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
InChi:	InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23+/m0/s1
Definition date:	2019-04-12
Last modified:	2019-08-23
Release date:	2019-08-28
Identifier:	~{N}-[3-[(4~{S},5~{S})-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

JQH

JQH
Name:	prFMN cofactor and phenylpropiolic acid adduct
Formula:	C30 H35 N4 O9 P
SMILES:	Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34[N]5[CH](CC(C)(C)c(c1C)c25)C=C4c6ccccc6
InChi:	InChI=1S/C30H35N4O9P/c1-15-10-20-24-23(16(15)2)29(3,4)12-18-11-19(17-8-6-5-7-9-17)30(34(18)24)26(31-28(39)32-27(30)38)33(20)13-21(35)25(37)22(36)14-43-44(40,41)42/h5-11,18,21-22,25,35-37H,12-14H2,1-4H3,(H,32,38,39)(H2,40,41,42)/t18-,21+,22-,25+,30+/m1/s1
Definition date:	2019-03-20
Last modified:	2019-08-23
Release date:	2019-08-28

J2J

J2J
Name:	5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine
Formula:	C17 H18 N5 O10 P
SMILES:	c2nc1n(cnc1c(n2)N)C3OC(C(C3O)O)COP(=O)(OC(c4cccc(c4O)O)=O)O
InChi:	InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1
Definition date:	2018-08-03
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine

J4J

J4J
Name:	2-[(2-nitrophenyl)sulfanyl]acetohydrazide
Formula:	C8 H9 N3 O3 S
SMILES:	O=[N+](c1ccccc1SCC(NN)=O)[O-]
InChi:	InChI=1S/C8H9N3O3S/c9-10-8(12)5-15-7-4-2-1-3-6(7)11(13)14/h1-4H,5,9H2,(H,10,12)
Definition date:	2018-08-09
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	2-[(2-nitrophenyl)sulfanyl]acetohydrazide

J7S

J7S
Name:	4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C16 H12 Cl N5 O2
SMILES:	O=C1CN(c2c(N1)cc(OC)cc2)c4c3c(nccc3)nc(n4)Cl
InChi:	InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-10-3-2-6-18-14(10)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23)
Definition date:	2018-08-20
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one

5XR

5XR
Name:	2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid
Formula:	C7 H11 N O7
SMILES:	O=C(O)CC(NC(O)CC=O)(C(O)=O)O
InChi:	InChI=1S/C7H11NO7/c9-2-1-4(10)8-7(15,6(13)14)3-5(11)12/h2,4,8,10,15H,1,3H2,(H,11,12)(H,13,14)/t4-,7+/m0/s1
Definition date:	2015-12-23
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid

5XW

5XW
Name:	(2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid
Formula:	C7 H9 N O6
SMILES:	O[CH](CC=O)N=C(CC(O)=O)C(O)=O
InChi:	InChI=1S/C7H9NO6/c9-2-1-5(10)8-4(7(13)14)3-6(11)12/h2,5,10H,1,3H2,(H,11,12)(H,13,14)/b8-4-/t5-/m1/s1
Definition date:	2015-12-28
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	(2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid

E0H

E0H
Name:	5-(3,4-dichlorophenyl)furan-2-carboxylic acid
Formula:	C11 H6 Cl2 O3
SMILES:	OC(=O)c1oc(cc1)c2ccc(Cl)c(Cl)c2
InChi:	InChI=1S/C11H6Cl2O3/c12-7-2-1-6(5-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
Definition date:	2018-02-08
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	5-(3,4-dichlorophenyl)furan-2-carboxylic acid

E0N

E0N
Name:	(2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid
Formula:	C18 H23 Cl N2 O3
SMILES:	CN1[CH](Cc2cc(Cl)ccc12)C(=O)N[CH](C3CCCCC3)C(O)=O
InChi:	InChI=1S/C18H23ClN2O3/c1-21-14-8-7-13(19)9-12(14)10-15(21)17(22)20-16(18(23)24)11-5-3-2-4-6-11/h7-9,11,15-16H,2-6,10H2,1H3,(H,20,22)(H,23,24)/t15-,16-/m1/s1
Definition date:	2018-02-08
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	(2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid

E0Q

E0Q
Name:	2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid
Formula:	C12 H12 Cl N O4
SMILES:	Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl
InChi:	InChI=1S/C12H12ClNO4/c1-6-3-8-12(7(2)11(6)13)14(4-10(16)17)9(15)5-18-8/h3H,4-5H2,1-2H3,(H,16,17)
Definition date:	2018-02-08
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid

E0T

E0T
Name:	5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid
Formula:	C11 H6 Cl2 O3
SMILES:	OC(=O)c1oc(cc1)c2cccc(Cl)c2Cl
InChi:	InChI=1S/C11H6Cl2O3/c12-7-3-1-2-6(10(7)13)8-4-5-9(16-8)11(14)15/h1-5H,(H,14,15)
Definition date:	2018-02-08
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid

E1W

E1W
Name:	6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one
Formula:	C12 H12 Cl N5 O2
SMILES:	Cc1cc2OCC(=O)N(Cc3[nH]nnn3)c2c(C)c1Cl
InChi:	InChI=1S/C12H12ClN5O2/c1-6-3-8-12(7(2)11(6)13)18(10(19)5-20-8)4-9-14-16-17-15-9/h3H,4-5H2,1-2H3,(H,14,15,16,17)
Definition date:	2018-02-11
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one

KDJ

KDJ
Name:	(1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid
Formula:	C8 H19 F2 N O24 P6
SMILES:	N(C(C(P(O)(O)=O)(F)F)=O)C1C(C(C(C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)OP(O)(=O)O)OP(O)(O)=O
InChi:	InChI=1S/C8H19F2NO24P6/c9-8(10,36(13,14)15)7(12)11-1-2(31-37(16,17)18)4(33-39(22,23)24)6(35-41(28,29)30)5(34-40(25,26)27)3(1)32-38(19,20)21/h1-6H,(H,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t1-,2-,3+,4+,5-,6+
Definition date:	2018-11-26
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	(1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid

KVT

KVT
Name:	~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide
Formula:	C20 H28 N4 O5 S
SMILES:	Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[S](=O)(=O)N3CCCCCC3
InChi:	InChI=1S/C20H28N4O5S/c1-14-8-9-15(12-16(14)30(28,29)23-10-6-4-5-7-11-23)21-17(25)13-24-18(26)20(2,3)22-19(24)27/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,21,25)(H,22,27)
Definition date:	2019-07-01
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide

KVZ

KVZ
Name:	2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide
Formula:	C22 H23 Cl N4 O5 S
SMILES:	CN(C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C]3(CCCc4ccccc34)C2=O)ccc1Cl
InChi:	InChI=1S/C22H23ClN4O5S/c1-26(2)33(31,32)18-12-15(9-10-17(18)23)24-19(28)13-27-20(29)22(25-21(27)30)11-5-7-14-6-3-4-8-16(14)22/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3,(H,24,28)(H,25,30)/t22-/m1/s1
Definition date:	2019-07-01
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide

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