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UFZ

UFZ
Name:	(phenylmethyl)azanium
Formula:	C7 H10 N
SMILES:	[NH3+]Cc1ccccc1
InChi:	InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1
Definition date:	2016-12-21
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(phenylmethyl)azanium

U8K

U8K
Name:	3-(phenylsulfonylamino)pyridine-2-carboxylic acid
Formula:	C12 H10 N2 O4 S
SMILES:	OC(=O)c1ncccc1N[S](=O)(=O)c2ccccc2
InChi:	InChI=1S/C12H10N2O4S/c15-12(16)11-10(7-4-8-13-11)14-19(17,18)9-5-2-1-3-6-9/h1-8,14H,(H,15,16)
Definition date:	2017-01-24
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(phenylsulfonylamino)pyridine-2-carboxylic acid

WYD

WYD
Name:	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
Formula:	C30 H43 N5 O11
SMILES:	CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(Cc4cccc(c4)C#CCN)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O
InChi:	InChI=1S/C30H43N5O11/c1-3-10-42-29-23(32-17(2)38)25(40)27(22(15-37)45-29)46-30-26(41)28(24(39)21(14-36)44-30)43-16-20-13-35(34-33-20)12-19-7-4-6-18(11-19)8-5-9-31/h4,6-7,11,13,21-30,36-37,39-41H,3,9-10,12,14-16,31H2,1-2H3,(H,32,38)/t21-,22-,23-,24+,25-,26-,27-,28+,29-,30+/m1/s1
Definition date:	2017-01-20
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide

J27

J27
Name:	[3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium
Formula:	C14 H14 Cl F N
SMILES:	Cc1cc(F)ccc1c2ccc(C[NH3+])cc2Cl
InChi:	InChI=1S/C14H13ClFN/c1-9-6-11(16)3-5-12(9)13-4-2-10(8-17)7-14(13)15/h2-7H,8,17H2,1H3/p+1
Definition date:	2017-08-17
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium

9LH

9LH
Name:	Tunicamycin
Formula:	C38 H62 N4 O16
SMILES:	CC(C)CCCCCCCCCC=CC(=O)N[CH]1[CH](O)[CH](O)[CH](C[CH](O)[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)O[CH]1O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4NC(C)=O
InChi:	InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/b14-12+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1
Definition date:	2017-06-01
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(~{E})-~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl]-4,5-bis(oxidanyl)oxan-3-yl]-13-methyl-tetradec-2-enamide

N7N

N7N
Name:	(3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
Formula:	C25 H30 N4 O6
SMILES:	OC[CH](CC(O)=O)NC(=O)[CH]1CC[CH]2CCCC[CH](NC(=O)c3nccc4ccccc34)C(=O)N12
InChi:	InChI=1S/C25H30N4O6/c30-14-16(13-21(31)32)27-23(33)20-10-9-17-6-2-4-8-19(25(35)29(17)20)28-24(34)22-18-7-3-1-5-15(18)11-12-26-22/h1,3,5,7,11-12,16-17,19-20,30H,2,4,6,8-10,13-14H2,(H,27,33)(H,28,34)(H,31,32)/t16-,17-,19-,20-/m0/s1
Definition date:	2017-01-09
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid

8FZ

8FZ
Name:	(5-pyridin-3-yloxyfuran-2-yl)methanamine
Formula:	C10 H10 N2 O2
SMILES:	NCc1oc(Oc2cccnc2)cc1
InChi:	InChI=1S/C10H10N2O2/c11-6-8-3-4-10(13-8)14-9-2-1-5-12-7-9/h1-5,7H,6,11H2
Definition date:	2017-02-06
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(5-pyridin-3-yloxyfuran-2-yl)methanamine

8G2

8G2
Name:	(4-methoxycarbonylphenyl)methylazanium
Formula:	C9 H12 N O2
SMILES:	COC(=O)c1ccc(C[NH3+])cc1
InChi:	InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3/p+1
Definition date:	2017-02-06
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(4-methoxycarbonylphenyl)methylazanium

8G5

8G5
Name:	(4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one
Formula:	C12 H16 N2 O2 S
SMILES:	Nc1scc(n1)[CH]2CC(=O)OC23CCCCC3
InChi:	InChI=1S/C12H16N2O2S/c13-11-14-9(7-17-11)8-6-10(15)16-12(8)4-2-1-3-5-12/h7-8H,1-6H2,(H2,13,14)/t8-/m1/s1
Definition date:	2017-02-06
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(4~{R})-4-(2-azanyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one

8G8

8G8
Name:	2-chloranyl-9-methyl-purine
Formula:	C6 H5 Cl N4
SMILES:	Cn1cnc2cnc(Cl)nc12
InChi:	InChI=1S/C6H5ClN4/c1-11-3-9-4-2-8-6(7)10-5(4)11/h2-3H,1H3
Definition date:	2017-02-06
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	2-chloranyl-9-methyl-purine

8GB

8GB
Name:	1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone
Formula:	C9 H8 Cl2 O2
SMILES:	CC(=O)c1cc(Cl)cc(CCl)c1O
InChi:	InChI=1S/C9H8Cl2O2/c1-5(12)8-3-7(11)2-6(4-10)9(8)13/h2-3,13H,4H2,1H3
Definition date:	2017-02-06
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone

8J2

8J2
Name:	propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
Formula:	C24 H29 N3 O4
SMILES:	CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3cccc(NC(C)=O)c3
InChi:	InChI=1S/C24H29N3O4/c1-14(2)31-24(30)26-22-11-15(3)27(17(5)29)23-10-9-19(13-21(22)23)18-7-6-8-20(12-18)25-16(4)28/h6-10,12-15,22H,11H2,1-5H3,(H,25,28)(H,26,30)/t15-,22+/m0/s1
Definition date:	2017-02-08
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate

8JT

8JT
Name:	1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium
Formula:	C13 H18 N O2
SMILES:	C1CCC(C1)[NH2+]Cc2ccc3OCOc3c2
InChi:	InChI=1S/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2/p+1
Definition date:	2017-02-09
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium

8JW

8JW
Name:	3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one
Formula:	C6 H5 F3 N2 O
SMILES:	NC1=CC(=CNC1=O)C(F)(F)F
InChi:	InChI=1S/C6H5F3N2O/c7-6(8,9)3-1-4(10)5(12)11-2-3/h1-2H,10H2,(H,11,12)
Definition date:	2017-02-09
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one

8K2

8K2
Name:	5-chloranylthiophene-2-sulfonamide
Formula:	C4 H4 Cl N O2 S2
SMILES:	N[S](=O)(=O)c1sc(Cl)cc1
InChi:	InChI=1S/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)
Definition date:	2017-02-09
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	5-chloranylthiophene-2-sulfonamide

8K5

8K5
Name:	[azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium
Formula:	C8 H10 Cl N2 S
SMILES:	NC(=[NH2+])SCc1ccc(Cl)cc1
InChi:	InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)/p+1
Definition date:	2017-02-09
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium

8KB

8KB
Name:	(6~{R})-1,4-oxazepan-6-ol
Formula:	C5 H11 N O2
SMILES:	O[CH]1CNCCOC1
InChi:	InChI=1S/C5H11NO2/c7-5-3-6-1-2-8-4-5/h5-7H,1-4H2/t5-/m1/s1
Definition date:	2017-02-09
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(6~{R})-1,4-oxazepan-6-ol

A8Q

A8Q
Name:	[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
Formula:	C16 H19 Cl N
SMILES:	CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl
InChi:	InChI=1S/C16H18ClN/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-18)9-16(15)17/h3-9,11H,10,18H2,1-2H3/p+1
Definition date:	2017-08-17
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium

A9K

A9K
Name:	2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol
Formula:	C13 H12 Cl N O
SMILES:	NCc1ccc(c(Cl)c1)c2ccccc2O
InChi:	InChI=1S/C13H12ClNO/c14-12-7-9(8-15)5-6-10(12)11-3-1-2-4-13(11)16/h1-7,16H,8,15H2
Definition date:	2017-08-18
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol

AHK

AHK
Name:	2-(1~{H}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]azanium
Formula:	C24 H25 Cl N3
SMILES:	CCc1ccccc1c2ccc(C[NH2+]CCc3[nH]c4ccccc4n3)cc2Cl
InChi:	InChI=1S/C24H24ClN3/c1-2-18-7-3-4-8-19(18)20-12-11-17(15-21(20)25)16-26-14-13-24-27-22-9-5-6-10-23(22)28-24/h3-12,15,26H,2,13-14,16H2,1H3,(H,27,28)/p+1
Definition date:	2017-08-18
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	2-(1~{H}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]azanium

AJK

AJK
Name:	(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]azanium
Formula:	C19 H20 Cl N2
SMILES:	Clc1cc(C[NH2+]CCc2[nH]ccc2)ccc1c3ccccc3
InChi:	InChI=1S/C19H19ClN2/c20-19-13-15(14-21-12-10-17-7-4-11-22-17)8-9-18(19)16-5-2-1-3-6-16/h1-9,11,13,21-22H,10,12,14H2/p+1
Definition date:	2017-08-21
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]azanium

OL3

OL3
Name:	N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O)3-beta-alanine
Formula:	C35 H45 Co4 N7 O13 S
SMILES:	O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8.c9ccncc9
InChi:	InChI=1S/C13H21N3O4S.4C5H5N.C2H4O2.4Co.3H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
Definition date:	2017-09-20
Last modified:	2018-02-23
Release date:	2018-02-28

OL4

OL4
Name:	N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine
Formula:	C28 H36 Co4 N6 O12 S
SMILES:	O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7
InChi:	InChI=1S/C13H21N3O4S.3C5H5N.4Co.4H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
Definition date:	2017-09-21
Last modified:	2018-02-23
Release date:	2018-02-28

OL5

OL5
Name:	N-biotin-C-Co4(mu3-O)4(OAc)(Py)3(H2O)3-beta-alanine
Formula:	C30 H40 Co4 N6 O13 S
SMILES:	O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8
InChi:	InChI=1S/C13H21N3O4S.3C5H5N.C2H4O2.4Co.3H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
Definition date:	2017-09-20
Last modified:	2018-02-23
Release date:	2018-02-28

OLS

OLS
Name:	N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine
Formula:	C33 H41 Co4 N7 O12 S
SMILES:	O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7.c8ccncc8
InChi:	InChI=1S/C13H21N3O4S.4C5H5N.4Co.4H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
Definition date:	2017-09-20
Last modified:	2018-02-23
Release date:	2018-02-28

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