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7YU

7YU
Name:	(+)-Yatakemycin
Formula:	C35 H29 N5 O8 S
SMILES:	COc1cc2[nH]c(cc2cc1O)C(=O)N3C[CH]4C[C]45C3=CC(=O)c6[nH]c(cc56)C(=O)N7CCc8c9cc([nH]c9c(OC)c(O)c78)C(=O)SC
InChi:	InChI=1S/C35H29N5O8S/c1-47-25-10-19-14(7-23(25)41)6-20(36-19)33(45)40-13-15-12-35(15)18-9-21(37-28(18)24(42)11-26(35)40)32(44)39-5-4-16-17-8-22(34(46)49-3)38-27(17)31(48-2)30(43)29(16)39/h6-11,15,36-38,41,43H,4-5,12-13H2,1-3H3/t15-,35-/m1/s1
Definition date:	2017-02-21
Last modified:	2017-12-01
Release date:	2017-12-06

83L

83L
Name:	10,20-Diphenyl-5,15-diaza-porphyrin containing FE
Formula:	C30 H18 Fe N6
SMILES:	[Fe]1[N]2C3=NC4=NC(=C(c5ccccc5)c6ccc(N=C7C=CC(=N7)C(=C2C=C3)c8ccccc8)n16)C=C4
InChi:	InChI=1S/C30H18N6.Fe/c1-3-7-19(8-4-1)29-21-11-15-25(31-21)35-27-17-13-23(33-27)30(20-9-5-2-6-10-20)24-14-18-28(34-24)36-26-16-12-22(29)32-26
Definition date:	2017-03-31
Last modified:	2017-12-01
Release date:	2017-12-06

87O

87O
Name:	phosphono hexadecanoate
Formula:	C16 H33 O5 P
SMILES:	CCCCCCCCCCCCCCCC(=O)O[P](O)(O)=O
InChi:	InChI=1S/C16H33O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)21-22(18,19)20/h2-15H2,1H3,(H2,18,19,20)
Definition date:	2017-05-02
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	phosphono hexadecanoate

9O4

9O4
Name:	(3R,5R)-5-(6-amino-9H-purin-9-yl)oxolan-3-yl dihydrogen phosphate
Formula:	C9 H12 N5 O5 P
SMILES:	c3nc1c(ncn1C2CC(OP(O)(=O)O)CO2)c(N)n3
InChi:	InChI=1S/C9H12N5O5P/c10-8-7-9(12-3-11-8)14(4-13-7)6-1-5(2-18-6)19-20(15,16)17/h3-6H,1-2H2,(H2,10,11,12)(H2,15,16,17)/t5-,6-/m1/s1
Definition date:	2017-05-19
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	(3R,5R)-5-(6-amino-9H-purin-9-yl)oxolan-3-yl dihydrogen phosphate

9O7

9O7
Name:	[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
Formula:	C9 H14 N5 O12 P3
SMILES:	Nc1ncnc2n(cnc12)[CH]3OC[CH](O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3O
InChi:	InChI=1S/C9H14N5O12P3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-23-9)24-28(19,20)26-29(21,22)25-27(16,17)18/h2-4,6,9,15H,1H2,(H,19,20)(H,21,22)(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1
Definition date:	2017-05-19
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate

9T8

9T8
Name:	3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium
Formula:	C8 H21 N3 O
SMILES:	C[NH+](C)CCCNC(=O)CC[NH3+]
InChi:	InChI=1S/C8H19N3O/c1-11(2)7-3-6-10-8(12)4-5-9/h3-7,9H2,1-2H3,(H,10,12)/p+2
Definition date:	2017-07-10
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium

9TK

9TK
Name:	1-methylimidazole-2-carboxylic acid
Formula:	C5 H6 N2 O2
SMILES:	Cn1ccnc1C(O)=O
InChi:	InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)
Definition date:	2017-07-11
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	1-methylimidazole-2-carboxylic acid

9U2

9U2
Name:	5-propan-2-yl-1,3-thiazole-4-carbaldehyde
Formula:	C7 H9 N O S
SMILES:	CC(C)c1scnc1C=O
InChi:	InChI=1S/C7H9NOS/c1-5(2)7-6(3-9)8-4-10-7/h3-5H,1-2H3
Definition date:	2017-07-12
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	5-propan-2-yl-1,3-thiazole-4-carbaldehyde

M1Y

M1Y
Name:	(1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-xylitol
Formula:	C10 H15 N2 O9 P
SMILES:	CN2C(=O)NC(=O)C(C1C(O)C(O)C(COP(=O)(O)O)O1)=C2
InChi:	InChI=1S/C10H15N2O9P/c1-12-2-4(9(15)11-10(12)16)8-7(14)6(13)5(21-8)3-20-22(17,18)19/h2,5-8,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6+,7-,8+/m1/s1
Definition date:	2017-09-13
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	(1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-xylitol

7KD

7KD
Name:	~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
Formula:	C20 H21 F3 N8 O3 S
SMILES:	CNC(=O)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)[S](C)(=O)=O)n2)C(F)(F)F)cc1
InChi:	InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
Definition date:	2016-11-04
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

7N4

7N4
Name:	{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic acid
Formula:	C13 H11 B Cl F O2
SMILES:	B(c1cc(c(cc1)OCc2ccccc2F)Cl)O
InChi:	InChI=1S/C13H11BClFO2/c15-11-7-10(14-17)5-6-13(11)18-8-9-3-1-2-4-12(9)16/h1-7,14,17H,8H2
Definition date:	2016-11-21
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic acid

7N7

7N7
Name:	naphthalen-2-ylboronic acid
Formula:	C10 H9 B O2
SMILES:	c1c2c(cc(B(O)O)c1)cccc2
InChi:	InChI=1S/C10H9BO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,12-13H
Definition date:	2016-11-21
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	naphthalen-2-ylboronic acid

7ND

7ND
Name:	(3-bromo-5-phenoxyphenyl)boronic acid
Formula:	C12 H10 B Br O3
SMILES:	Brc1cc(cc(c1)B(O)O)Oc2ccccc2
InChi:	InChI=1S/C12H10BBrO3/c14-10-6-9(13(15)16)7-12(8-10)17-11-4-2-1-3-5-11/h1-8,15-16H
Definition date:	2016-11-21
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	(3-bromo-5-phenoxyphenyl)boronic acid

7NJ

7NJ
Name:	(3-bromo-4-methylphenyl)boronic acid
Formula:	C7 H8 B Br O2
SMILES:	Brc1c(ccc(c1)B(O)O)C
InChi:	InChI=1S/C7H8BBrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3
Definition date:	2016-11-21
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	(3-bromo-4-methylphenyl)boronic acid

7NM

7NM
Name:	[3-(benzyloxy)-4-methylphenyl]borinic acid
Formula:	C14 H15 B O2
SMILES:	Cc2c(OCc1ccccc1)cc(cc2)BO
InChi:	InChI=1S/C14H15BO2/c1-11-7-8-13(15-16)9-14(11)17-10-12-5-3-2-4-6-12/h2-9,15-16H,10H2,1H3
Definition date:	2016-11-21
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	[3-(benzyloxy)-4-methylphenyl]borinic acid

7NS

7NS
Name:	[3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
Formula:	C10 H13 B Br N O
SMILES:	Brc1cc(BO)cc(c1)N2CCCC2
InChi:	InChI=1S/C10H13BBrNO/c12-9-5-8(11-14)6-10(7-9)13-3-1-2-4-13/h5-7,11,14H,1-4H2
Definition date:	2016-11-21
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	[3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid

7O8

7O8
Name:	5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide
Formula:	C11 H10 Cl N O2 S3
SMILES:	N[S](=O)(=O)c1sc(SCc2ccc(Cl)cc2)cc1
InChi:	InChI=1S/C11H10ClNO2S3/c12-9-3-1-8(2-4-9)7-16-10-5-6-11(17-10)18(13,14)15/h1-6H,7H2,(H2,13,14,15)
Definition date:	2016-12-01
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide

7PJ

7PJ
Name:	[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
Formula:	C7 H7 N5 O3 S
SMILES:	c21c(nc(n1)SCC(O)=O)N=C(N)NC2=O
InChi:	InChI=1S/C7H7N5O3S/c8-6-10-4-3(5(15)12-6)9-7(11-4)16-1-2(13)14/h1H2,(H,13,14)(H4,8,9,10,11,12,15)
Definition date:	2016-11-28
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid

7PM

7PM
Name:	(2R)-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl](phenyl)acetic acid
Formula:	C13 H11 N5 O3 S
SMILES:	c1ccc(cc1)C(C(O)=O)Sc3nc2c(C(NC(N)=N2)=O)n3
InChi:	InChI=1S/C13H11N5O3S/c14-12-16-9-7(10(19)18-12)15-13(17-9)22-8(11(20)21)6-4-2-1-3-5-6/h1-5,8H,(H,20,21)(H4,14,15,16,17,18,19)/t8-/m1/s1
Definition date:	2016-11-28
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	(2R)-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl](phenyl)acetic acid

7PS

7PS
Name:	2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide
Formula:	C8 H10 N6 O2 S
SMILES:	c21c(nc(SCC(=O)NC)n1)N=C(N)NC2=O
InChi:	InChI=1S/C8H10N6O2S/c1-10-3(15)2-17-8-11-4-5(13-8)12-7(9)14-6(4)16/h2H2,1H3,(H,10,15)(H4,9,11,12,13,14,16)
Definition date:	2016-11-28
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide

7PV

7PV
Name:	4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide
Formula:	C13 H14 N6 O3 S2
SMILES:	c3(CCSc2nc1c(C(NC(N)=N1)=O)n2)ccc(cc3)S(N)(=O)=O
InChi:	InChI=1S/C13H14N6O3S2/c14-12-17-10-9(11(20)19-12)16-13(18-10)23-6-5-7-1-3-8(4-2-7)24(15,21)22/h1-4H,5-6H2,(H2,15,21,22)(H4,14,16,17,18,19,20)
Definition date:	2016-11-28
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide

7RM

7RM
Name:	5'-O-(acetylsulfamoyl)adenosine
Formula:	C12 H16 N6 O7 S
SMILES:	CC(NS(=O)(=O)OCC3C(O)C(O)C(n2cnc1c2ncnc1N)O3)=O
InChi:	InChI=1S/C12H16N6O7S/c1-5(19)17-26(22,23)24-2-6-8(20)9(21)12(25-6)18-4-16-7-10(13)14-3-15-11(7)18/h3-4,6,8-9,12,20-21H,2H2,1H3,(H,17,19)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
Definition date:	2016-12-01
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	5'-O-(acetylsulfamoyl)adenosine

A0V

A0V
Name:	1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
Formula:	C4 H7 B N3 O7 P
SMILES:	C(B(OP(O)(O)=O)O)n1nnc(c1)C(O)=O
InChi:	InChI=1S/C4H7BN3O7P/c9-4(10)3-1-8(7-6-3)2-5(11)15-16(12,13)14/h1,11H,2H2,(H,9,10)(H2,12,13,14)
Definition date:	2017-07-05
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

A0Y

A0Y
Name:	phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid
Formula:	C9 H10 B F3 N5 O7 P S
SMILES:	OB(CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)O[P](O)(O)=O
InChi:	InChI=1S/C9H10BF3N5O7PS/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)27(23,24)14-4-10(19)25-26(20,21)22/h1-3,14,19H,4H2,(H2,20,21,22)(H,15,16,17,18)
Definition date:	2017-07-05
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid

A1J

A1J
Name:	3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid
Formula:	C9 H13 B N O9 P S
SMILES:	c1ccc(CS(=O)(NCB(OP(O)(O)=O)O)=O)cc1C(O)=O
InChi:	InChI=1S/C9H13BNO9PS/c12-9(13)8-3-1-2-7(4-8)5-22(18,19)11-6-10(14)20-21(15,16)17/h1-4,11,14H,5-6H2,(H,12,13)(H2,15,16,17)
Definition date:	2017-07-05
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid

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