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F61

F61
Name:	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
Formula:	C35 H69 N O9
SMILES:	C(OC1C(C(C(C(O1)CO)O)O)O)C(NC(CCCCCCCCCC)=O)C(C(O)CCCCCCCCCCCCCC)O
InChi:	InChI=1S/C35H69NO9/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-28(38)31(40)27(36-30(39)24-22-20-18-12-10-8-6-4-2)26-44-35-34(43)33(42)32(41)29(25-37)45-35/h27-29,31-35,37-38,40-43H,3-26H2,1-2H3,(H,36,39)/t27-,28+,29+,31-,32-,33-,34+,35-/m0/s1
Definition date:	2018-03-01
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide

6D5

6D5
Name:	(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azidopropyl)amino]-2-azanyl-butanoic acid
Formula:	C17 H26 N10 O5
SMILES:	N[CH](CCN(CCCN=[N+]=[N-])C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
InChi:	InChI=1S/C17H26N10O5/c18-9(17(30)31)2-5-26(4-1-3-24-25-20)6-10-12(28)13(29)16(32-10)27-8-23-11-14(19)21-7-22-15(11)27/h7-10,12-13,16,28-29H,1-6,18H2,(H,30,31)(H2,19,21,22)/t9-,10+,12+,13+,16+/m0/s1
Definition date:	2016-03-16
Last modified:	2018-02-27
Release date:	2017-03-15
Identifier:	(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azidopropyl)amino]-2-azanyl-butanoic acid

6XM

6XM
Name:	8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-cdef][2,7]naphthyridin-12-iumhexafluorophosphate
Formula:	C31 H34 N4 O3
SMILES:	C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[CH](c34)c56
InChi:	InChI=1S/C31H34N4O3/c1-4-22-28-23(5-1)35(13-11-33-16-20-37-21-17-33)25-7-3-9-27-30(25)31(28)29-24(6-2-8-26(29)38-27)34(22)12-10-32-14-18-36-19-15-32/h1-9,31H,10-21H2
Definition date:	2016-07-15
Last modified:	2018-02-27
Release date:	2016-09-14

FI8

FI8
Name:	Fidaxomicin
Formula:	C52 H74 Cl2 O18
SMILES:	CC[CH]1C=C(C)[CH](O)CC=CC=C(CO[CH]2O[CH](C)[CH](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[CH](O)[CH]2OC)C(=O)O[CH](CC=C(C)C=C(C)[CH]1O[CH]4OC(C)(C)[CH](OC(=O)C(C)C)[CH](O)[CH]4O)[CH](C)O
InChi:	InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
Definition date:	2017-12-20
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{E},5~{E},8~{S},9~{E},11~{S},12~{R},13~{E},15~{E},18~{S})-12-[(2~{R},3~{S},4~{R},5~{S})-6,6-dimethyl-5-(2-methylpropanoyloxy)-3,4-bis(oxidanyl)oxan-2-yl]oxy-11-ethyl-9,13,15-trimethyl-8-oxidanyl-18-[(1~{R})-1-oxidanylethyl]-2-oxidanylidene-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-5-methoxy-2-methyl-4-oxidanyl-oxan-3-yl] 3,5-bis(chloranyl)-2-ethyl-4,6-bis(oxidanyl)benzoate

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

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

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

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

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

9XE

9XE
Name:	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one
Formula:	C23 H17 F3 N2 O3
SMILES:	COc1ccc2c(NC(=C(C)C2=O)c3cncc(c3)c4ccc(OC(F)(F)F)cc4)c1
InChi:	InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-18(30-2)7-8-19(20)22(13)29)16-9-15(11-27-12-16)14-3-5-17(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
Definition date:	2017-07-25
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one

A4T

A4T
Name:	[3-chloranyl-4-(2-fluorophenyl)phenyl]methanamine
Formula:	C13 H11 Cl F N
SMILES:	NCc1ccc(c(Cl)c1)c2ccccc2F
InChi:	InChI=1S/C13H11ClFN/c14-12-7-9(8-16)5-6-10(12)11-3-1-2-4-13(11)15/h1-7H,8,16H2
Definition date:	2017-08-16
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[3-chloranyl-4-(2-fluorophenyl)phenyl]methanamine

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

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

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