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9WY

9WY
Name:	1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-3-O-phosphono-D-ribitol
Formula:	C17 H21 N4 O9 P
SMILES:	C1=3C(=Nc2c(N1CC(C(C(CO)O)OP(O)(O)=O)O)cc(c(C)c2)C)C(=O)NC(N=3)=O
InChi:	InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(23)14(12(24)6-22)30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11?,12-,14+/m1/s1
Definition date:	2017-06-20
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-3-O-phosphono-D-ribitol

9ZK

9ZK
Name:	(4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-10-(4-azanylbutyl)-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
Formula:	C38 H51 N5 O6
SMILES:	C[CH]1CCC=C(C)C[CH](C)C(=O)N[CH](CCCCN)C(=O)N(C)[CH](Cc2c[nH]c3ccccc23)C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4
InChi:	InChI=1S/C38H51N5O6/c1-24-10-9-11-26(3)49-35(45)22-33(27-15-17-29(44)18-16-27)42-37(47)34(21-28-23-40-31-13-6-5-12-30(28)31)43(4)38(48)32(14-7-8-19-39)41-36(46)25(2)20-24/h5-6,10,12-13,15-18,23,25-26,32-34,40,44H,7-9,11,14,19-22,39H2,1-4H3,(H,41,46)(H,42,47)/b24-10+/t25-,26-,32-,33+,34+/m0/s1
Definition date:	2017-08-07
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	(4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-10-(4-azanylbutyl)-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

96K

96K
Name:	6-dipropylamino-1-hexanol
Formula:	C12 H27 N O
SMILES:	CCCN(CCC)CCCCCCO
InChi:	InChI=1S/C12H27NO/c1-3-9-13(10-4-2)11-7-5-6-8-12-14/h14H,3-12H2,1-2H3
Definition date:	2017-04-25
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	6-(dipropylamino)hexan-1-ol

9EE

9EE
Name:	adipamide
Formula:	C6 H12 N2 O2
SMILES:	NC(=O)CCCCC(N)=O
InChi:	InChI=1S/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)
Definition date:	2017-05-11
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	hexanediamide

8P9

8P9
Name:	5-chloranyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide
Formula:	C16 H15 Cl N2 O5 S
SMILES:	COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Cl)ccc3OC
InChi:	InChI=1S/C16H15ClN2O5S/c1-9-11-7-12(15(23-3)8-14(11)24-18-9)19-25(20,21)16-6-10(17)4-5-13(16)22-2/h4-8,19H,1-3H3
Definition date:	2017-08-24
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	5-chloranyl-2-methoxy-~{N}-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide

8PU

8PU
Name:	5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide
Formula:	C15 H13 Br N2 O5 S
SMILES:	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2O
InChi:	InChI=1S/C15H13BrN2O5S/c1-8-10-6-11(12(19)7-14(10)23-17-8)18-24(20,21)15-5-9(16)3-4-13(15)22-2/h3-7,18-19H,1-2H3
Definition date:	2017-08-24
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	5-bromanyl-2-methoxy-~{N}-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide

8PX

8PX
Name:	5-bromanyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide
Formula:	C16 H15 Br N2 O5 S
SMILES:	COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
InChi:	InChI=1S/C16H15BrN2O5S/c1-9-11-7-12(15(23-3)8-14(11)24-18-9)19-25(20,21)16-6-10(17)4-5-13(16)22-2/h4-8,19H,1-3H3
Definition date:	2017-08-24
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	5-bromanyl-2-methoxy-~{N}-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide

8Q3

8Q3
Name:	5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide
Formula:	C16 H15 Br N2 O4 S
SMILES:	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2C
InChi:	InChI=1S/C16H15BrN2O4S/c1-9-6-15-12(10(2)18-23-15)8-13(9)19-24(20,21)16-7-11(17)4-5-14(16)22-3/h4-8,19H,1-3H3
Definition date:	2017-08-24
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	5-bromanyl-~{N}-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide

8Q9

8Q9
Name:	2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide
Formula:	C23 H27 Br N4 O7 S
SMILES:	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2OCC(=O)NCCN4CCOCC4
InChi:	InChI=1S/C23H27BrN4O7S/c1-15-17-12-18(27-36(30,31)22-11-16(24)3-4-19(22)32-2)21(13-20(17)35-26-15)34-14-23(29)25-5-6-28-7-9-33-10-8-28/h3-4,11-13,27H,5-10,14H2,1-2H3,(H,25,29)
Definition date:	2017-08-24
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-~{N}-(2-morpholin-4-ylethyl)ethanamide

8QC

8QC
Name:	5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide
Formula:	C16 H16 Br N3 O4 S
SMILES:	CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
InChi:	InChI=1S/C16H16BrN3O4S/c1-9-11-7-13(12(18-2)8-15(11)24-19-9)20-25(21,22)16-6-10(17)4-5-14(16)23-3/h4-8,18,20H,1-3H3
Definition date:	2017-08-24
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	5-bromanyl-2-methoxy-~{N}-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide

DY8

DY8
Name:	Morpholinohistidine
Formula:	C10 H17 N3 O3
SMILES:	OC(=O)[CH](Cc1[nH]c[nH+]c1)[NH+]2CCOCC2
InChi:	InChI=1S/C10H15N3O3/c14-10(15)9(5-8-6-11-7-12-8)13-1-3-16-4-2-13/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1
Definition date:	2018-02-05
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	(2~{S})-3-(1~{H}-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-yl-propanoic acid

DYT

DYT
Name:	(2~{S})-2-chloranyl-3-(1~{H}-imidazol-5-yl)propanoic acid
Formula:	C6 H7 Cl N2 O2
SMILES:	OC(=O)[CH](Cl)Cc1[nH]cnc1
InChi:	InChI=1S/C6H7ClN2O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1H2,(H,8,9)(H,10,11)/t5-/m0/s1
Definition date:	2018-02-05
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	(2~{S})-2-chloranyl-3-(1~{H}-imidazol-5-yl)propanoic acid

E0D

E0D
Name:	(3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid
Formula:	C18 H20 N2 O4
SMILES:	CC(=O)c1cn(CC(=O)N2CCC[CH](C2)C(O)=O)c3ccccc13
InChi:	InChI=1S/C18H20N2O4/c1-12(21)15-10-20(16-7-3-2-6-14(15)16)11-17(22)19-8-4-5-13(9-19)18(23)24/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,23,24)/t13-/m0/s1
Definition date:	2017-07-07
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	(3~{S})-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid

AVO

AVO
Name:	Pyrrolidinohistidine
Formula:	C10 H17 N3 O2
SMILES:	OC(=O)[CH](Cc1[nH]c[nH+]c1)[NH+]2CCCC2
InChi:	InChI=1S/C10H15N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1
Definition date:	2018-02-05
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	(2~{S})-3-(1~{H}-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-yl-propanoic acid

EQG

EQG
Name:	benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate
Formula:	C37 H55 N7 O7
SMILES:	C(NC(CCON/C(N)=N)C(NC(C(NC(C(O)CC(NCCc1ccccc1)=O)CC(C)C)=O)C2CCCCC2)=O)(OCc3ccccc3)=O
InChi:	InChI=1S/C37H55N7O7/c1-25(2)22-30(31(45)23-32(46)40-20-18-26-12-6-3-7-13-26)41-35(48)33(28-16-10-5-11-17-28)43-34(47)29(19-21-51-44-36(38)39)42-37(49)50-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,25,28-31,33,45H,5,10-11,16-24H2,1-2H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)(H4,38,39,44)/t29-,30-,31-,33-/m0/s1
Definition date:	2018-01-26
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate

ER2

ER2
Name:	Fe4S4
Formula:	Fe4 S4
SMILES:	S1[Fe]S[Fe]S[Fe]S[Fe]1
InChi:	InChI=1S/4Fe.4S
Definition date:	2018-04-10
Last modified:	2018-06-08
Release date:	2018-06-13

F0P

F0P
Name:	(2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
Formula:	C24 H32 N8 O6
SMILES:	c12ncnc(c1ncn2C3OC(C(C3O)O)CN(CCCC(N)C(O)=O)CCc4cccc(C(N)=O)c4)N
InChi:	InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1
Definition date:	2018-02-23
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	(2S)-2-amino-5-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}[2-(3-carbamoylphenyl)ethyl]amino)pentanoic acid (non-preferred name)

F1Y

F1Y
Name:	N-hydroxy-4-[(2-propylimidazo[1,2-a]pyridin-3-yl)amino]benzamide
Formula:	C17 H18 N4 O2
SMILES:	c3(ccc(Nc2c(CCC)nc1ccccn12)cc3)C(=O)NO
InChi:	InChI=1S/C17H18N4O2/c1-2-5-14-16(21-11-4-3-6-15(21)19-14)18-13-9-7-12(8-10-13)17(22)20-23/h3-4,6-11,18,23H,2,5H2,1H3,(H,20,22)
Definition date:	2018-02-23
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	N-hydroxy-4-[(2-propylimidazo[1,2-a]pyridin-3-yl)amino]benzamide

FQV

FQV
Name:	4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide
Formula:	C10 H11 N O2 S Se
SMILES:	C(C)#CC[Se]c1ccc(cc1)S(N)(=O)=O
InChi:	InChI=1S/C10H11NO2SSe/c1-2-3-8-15-10-6-4-9(5-7-10)14(11,12)13/h4-7H,8H2,1H3,(H2,11,12,13)
Definition date:	2018-04-16
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide

FQY

FQY
Name:	4-(cyclohexylselanyl)benzene-1-sulfonamide
Formula:	C12 H17 N O2 S Se
SMILES:	c1c(ccc(c1)[Se]C2CCCCC2)S(N)(=O)=O
InChi:	InChI=1S/C12H17NO2SSe/c13-16(14,15)10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,13,14,15)
Definition date:	2018-04-16
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	4-(cyclohexylselanyl)benzene-1-sulfonamide

FS0

FS0
Name:	FE2/S3 CLUSTER
Formula:	Fe2 H S3
SMILES:	[Fe]1S[Fe](S1)S
InChi:	InChI=1S/2Fe.H2S.2S/h
Definition date:	2018-06-04
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	sulfanyl(di-mu-sulfide)diiron

T99

T99
Name:	ADENOSINE-5'-SP-ALPHA-THIO-TRIPHOSPHATE
Formula:	C10 H16 N5 O12 P3 S
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,31)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-,30+/m1/s1
Definition date:	2017-12-17
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate

RD0

RD0
Name:	1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
Formula:	C28 H38 N4 S
SMILES:	C1CCCCC1(c5sc(c2cc3c(cc2)n(cc3)CCC4CCNCC4)nc5)N6CCCC6
InChi:	InChI=1S/C28H38N4S/c1-2-12-28(13-3-1,32-16-4-5-17-32)26-21-30-27(33-26)24-6-7-25-23(20-24)11-19-31(25)18-10-22-8-14-29-15-9-22/h6-7,11,19-22,29H,1-5,8-10,12-18H2
Definition date:	2017-12-13
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole

RD7

RD7
Name:	1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
Formula:	C27 H37 N5 S
SMILES:	C1CCCCC1(c5sc(c3cc2ccn(c2cc3)CCN4CCNCC4)nc5)N6CCCC6
InChi:	InChI=1S/C27H37N5S/c1-2-9-27(10-3-1,32-13-4-5-14-32)25-21-29-26(33-25)23-6-7-24-22(20-23)8-15-31(24)19-18-30-16-11-28-12-17-30/h6-8,15,20-21,28H,1-5,9-14,16-19H2
Definition date:	2017-12-11
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole

7CB

7CB
Name:	isoquinoline-5-sulfonamide
Formula:	C9 H8 N2 O2 S
SMILES:	N[S](=O)(=O)c1cccc2cnccc12
InChi:	InChI=1S/C9H8N2O2S/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H2,10,12,13)
Definition date:	2016-10-05
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	isoquinoline-5-sulfonamide

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