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LKR

LKR
Name:	3,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one
Formula:	C15 H10 O7
SMILES:	Oc1ccc2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O
InChi:	InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
Synonyms:	Robinetin
Definition date:	2022-11-25
Last modified:	2023-10-20
Release date:	2023-10-25
Identifier:	3,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one

AU9

AU9
Name:	(2~{S})-2-[[3-[[5-[(2-methyl-3-phenyl-phenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylamino]-3-oxidanyl-propanoic acid
Formula:	C27 H27 N3 O5 S
SMILES:	Cc1c(OCc2oc(SCc3cccc(CN[CH](CO)C(O)=O)c3)nn2)cccc1c4ccccc4
InChi:	InChI=1S/C27H27N3O5S/c1-18-22(21-9-3-2-4-10-21)11-6-12-24(18)34-16-25-29-30-27(35-25)36-17-20-8-5-7-19(13-20)14-28-23(15-31)26(32)33/h2-13,23,28,31H,14-17H2,1H3,(H,32,33)/t23-/m0/s1
Definition date:	2023-05-17
Last modified:	2023-10-20
Release date:	2023-10-25
Identifier:	(2~{S})-2-[[3-[[5-[(2-methyl-3-phenyl-phenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylamino]-3-oxidanyl-propanoic acid

2VO

2VO
Name:	Phytochromobilin, bound form
Formula:	C33 H40 N4 O6
SMILES:	CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14,19-20,34-35H,2,7,9-13,15H2,1,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b27-14-/t19-,20-/m1/s1
Definition date:	2014-02-26
Last modified:	2023-10-17
Release date:	2014-07-16
Identifier:	3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

I0U

I0U
Name:	5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one
Formula:	C22 H25 Br N4 O2
SMILES:	CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[CH]4CCCN(C4)C(C)=O
InChi:	InChI=1S/C22H25BrN4O2/c1-14-9-17(13-25(3)22(14)29)21-24-19-10-18(23)6-7-20(19)27(21)12-16-5-4-8-26(11-16)15(2)28/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3/t16-/m1/s1
Definition date:	2023-07-25
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one

I0Z

I0Z
Name:	1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one
Formula:	C29 H39 N5 O2
SMILES:	CC(C)N1CCC(CC1)C(=O)N2CCC[CH](C2)Cn3c4ccccc4nc3C5=CN(C)C(=O)C(=C5)C
InChi:	InChI=1S/C29H39N5O2/c1-20(2)32-14-11-23(12-15-32)29(36)33-13-7-8-22(17-33)18-34-26-10-6-5-9-25(26)30-27(34)24-16-21(3)28(35)31(4)19-24/h5-6,9-10,16,19-20,22-23H,7-8,11-15,17-18H2,1-4H3/t22-/m1/s1
Definition date:	2023-07-25
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one

JYF

JYF
Name:	(~{Z})-1,2-bis(chloranyl)ethene
Formula:	C2 H2 Cl2
SMILES:	ClC=CCl
InChi:	InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-
Definition date:	2023-08-10
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	(~{Z})-1,2-bis(chloranyl)ethene

KWI

KWI
Name:	1-[(2-chlorophenyl)methyl]-3-methyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-oxidanylidene-benzimidazole-4-carboxamide
Formula:	C18 H16 Cl N7 O2
SMILES:	Cn1nnnc1NC(=O)c2cccc3N(Cc4ccccc4Cl)C(=O)N(C)c23
InChi:	InChI=1S/C18H16ClN7O2/c1-24-15-12(16(27)20-17-21-22-23-25(17)2)7-5-9-14(15)26(18(24)28)10-11-6-3-4-8-13(11)19/h3-9H,10H2,1-2H3,(H,20,21,23,27)
Definition date:	2022-10-25
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	1-[(2-chlorophenyl)methyl]-3-methyl-~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-oxidanylidene-benzimidazole-4-carboxamide

1HI

1HI
Name:	2-[(3S)-piperidin-3-yl]-1,3-benzoxazole
Formula:	C12 H14 N2 O
SMILES:	C1CNC[CH](C1)c2oc3ccccc3n2
InChi:	InChI=1S/C12H14N2O/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2/t9-/m0/s1
Definition date:	2022-10-13
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	2-[(3~{S})-piperidin-3-yl]-1,3-benzoxazole

1IE

1IE
Name:	~{N}-(3-methylsulfanylphenyl)-4~{H}-cyclopenta[b]quinolin-9-amine
Formula:	C19 H16 N2 S
SMILES:	CSc1cccc(Nc2c3ccccc3[nH]c4cccc24)c1
InChi:	InChI=1S/C19H16N2S/c1-22-14-7-4-6-13(12-14)20-19-15-8-2-3-10-17(15)21-18-11-5-9-16(18)19/h2-12,20-21H,1H3
Definition date:	2022-10-13
Last modified:	2023-10-13
Release date:	2023-10-18
Identifier:	~{N}-(3-methylsulfanylphenyl)-4~{H}-cyclopenta[b]quinolin-9-amine

HEA

HEA
Name:	HEME-A
Formula:	C49 H56 Fe N4 O6
SMILES:	O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C(O)CCC=C(/C)CCC=C(/C)CCC=C(/C)C)C)/C=C)C
InChi:	InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39
Definition date:	1999-07-08
Last modified:	2023-10-11
Identifier:	[3,3'-{7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipropanoato(2-)]iron

5D3

5D3
Name:	10-(4-ethylphenyl)sulfonyl-~{N}-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-7-amine
Formula:	C20 H17 N5 O2 S3
SMILES:	CCc1ccc(cc1)[S](=O)(=O)c2nnn3c4ccsc4c(NCc5sccc5)nc23
InChi:	InChI=1S/C20H17N5O2S3/c1-2-13-5-7-15(8-6-13)30(26,27)20-19-22-18(21-12-14-4-3-10-28-14)17-16(9-11-29-17)25(19)24-23-20/h3-11H,2,12H2,1H3,(H,21,22)
Definition date:	2021-07-08
Last modified:	2023-09-29
Release date:	2023-10-04
Identifier:	10-(4-ethylphenyl)sulfonyl-~{N}-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-7-amine

LLR

LLR
Name:	(~{S})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydrazinyl]methanethiol
Formula:	C12 H21 Br N4 S
SMILES:	CCN(CC)c1ccc(CNN[CH](N)S)cc1Br
InChi:	InChI=1S/C12H21BrN4S/c1-3-17(4-2)11-6-5-9(7-10(11)13)8-15-16-12(14)18/h5-7,12,15-16,18H,3-4,8,14H2,1-2H3/t12-/m0/s1
Definition date:	2022-11-25
Last modified:	2023-09-29
Release date:	2023-10-04
Identifier:	(~{S})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydrazinyl]methanethiol

LNI

LNI
Name:	3-[dimethyl(oxidanyl)-$l^{4}-sulfanyl]propanoic acid
Formula:	C5 H11 O3 S
SMILES:	C[S+](C)(=O)CCC(O)=O
InChi:	InChI=1S/C5H10O3S/c1-9(2,8)4-3-5(6)7/h3-4H2,1-2H3/p+1
Synonyms:	Dimethylsulfoxonium propionate
Definition date:	2022-12-01
Last modified:	2023-09-29
Release date:	2023-10-04
Identifier:	3-[dimethyl(oxidanyl)-$l^{4}-sulfanyl]propanoic acid

39B

39B
Name:	(S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE
Formula:	C8 H9 B9 N4
SMILES:	n1c(c(c(nc1N)N)CC29%12B8B%157%10B4[H]B53C2%11B36%13B45%15B67%14B89%10B%11%12%13%14)C
InChi:	InChI=1S/C8H9B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h2H2,1H3,(H4,18,19,20,21)/q+1
Definition date:	2005-09-30
Last modified:	2023-09-25

39E

39E
Name:	(R)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE
Formula:	C8 H20 B9 N4
SMILES:	n1c(c(c(nc1N)N)CC29%12B8B%157%10B4[H]B53C2%11B36%13B45%15B67%14B89%10B%11%12%13%14)C
InChi:	InChI=1S/C8H20B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-11-13(7)12(7,8)14(8)9(8)15(14)10(22-11)16(11,13,15)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)
Definition date:	2005-09-30
Last modified:	2023-09-25

LL8

LL8
Name:	1-(6-methoxynaphthalen-2-yl)butane-1,3-dione
Formula:	C15 H14 O3
SMILES:	O=C(C)CC(=O)c1ccc2c(c1)ccc(OC)c2
InChi:	InChI=1S/C15H14O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9H,7H2,1-2H3
Definition date:	2011-11-16
Last modified:	2023-09-25
Identifier:	1-(6-methoxynaphthalen-2-yl)butane-1,3-dione

CLF

CLF
Name:	FE(8)-S(7) CLUSTER
Formula:	Fe8 S7
SMILES:	S1[Fe]S[Fe]2S[Fe][S]234([Fe]1)[Fe]S[Fe]S[Fe]3S[Fe]4
InChi:	InChI=1S/8Fe.7S
Definition date:	1999-07-08
Last modified:	2023-09-23

CLN

CLN
Name:	SULFUR SUBSTITUTED PROTOPORPHYRIN IX
Formula:	C34 H32 Fe N4 O4 S
SMILES:	CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)[CH]7C=CS[C]67C)C
InChi:	InChI=1S/C34H34N4O4S.Fe/c1-6-20-17(2)24-13-25-18(3)21(7-9-32(39)40)27(35-25)15-28-22(8-10-33(41)42)19(4)26(36-28)14-30-23-11-12-43-34(23,5)31(38-30)16-29(20)37-24
Definition date:	1999-07-08
Last modified:	2023-09-23

CLP

CLP
Name:	FE-S CLUSTER
Formula:	Fe8 S8
SMILES:	S1[Fe]S[Fe]2S[Fe][S]2([Fe]1)[S]34[Fe]S[Fe]S[Fe]3S[Fe]4
InChi:	InChI=1S/8Fe.S2.6S/c
Definition date:	1999-07-08
Last modified:	2023-09-23

CN1

CN1
Name:	OXO-IRON CLUSTER 2
Formula:	Fe3 H9 O12
SMILES:	O[Fe](O)O.O[Fe](O)(O)(O)O[Fe]1(O)(O)OO1
InChi:	InChI=1S/3Fe.O2.9H2O.O/c
Definition date:	2003-10-16
Last modified:	2023-09-23
Identifier:	[(1~{R})-3,3-bis(oxidanyl)-1-[tris(oxidanyl)ferrio]-1$l^{3},2-dioxa-3$l^{5}-ferracycloprop-3-yl]oxy-tetrakis(oxidanyl)iron

CNF

CNF
Name:	OXO-IRON CLUSTER 3
Formula:	Fe3 H9 O12
SMILES:	O[Fe](O)(O)O[Fe]1(O)(O)O[Fe](O)(O)(O)(O)O1
InChi:	InChI=1S/3Fe.9H2O.3O/h
Definition date:	2003-10-16
Last modified:	2023-09-23
Identifier:	(1~{R})-2,2,2,2,4,4,6,6,6-nonakis(oxidanyl)-1$l^{3},3,5-trioxa-2$l^{6},4$l^{5},6$l^{5}-triferrabicyclo[2.2.0]hexane

COH

COH
Name:	PROTOPORPHYRIN IX CONTAINING CO
Formula:	C34 H32 Co N4 O4
SMILES:	CC1=C(CCC(O)=O)C2=Cc3n4[Co][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C
InChi:	InChI=1S/C34H34N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	1999-07-08
Last modified:	2023-09-23

CON

CON
Name:	COBALT TETRAAMMINE ION
Formula:	Co H12 N4
SMILES:	N.N.N.N.[Co+3]
InChi:	InChI=1S/Co.4H3N/h
Definition date:	1999-07-08
Last modified:	2023-09-23
Identifier:	tetrakis($l^{4}-azanyl)cobalt(3+)

DW1

DW1
Name:	Ruthenium pyridocarbazole
Formula:	C23 H13 N3 O4 Ru
SMILES:	OC1=CC2=C3C(=C4N([Ru]C5C=CC=C5)C=CC=C4C6=C3C(=O)NC6=O)N=C2C=C1.[C-]#[O+]
InChi:	InChI=1S/C17H9N3O3.C5H5.CO.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10
Definition date:	2009-02-23
Last modified:	2023-09-23

DW2

DW2
Name:	RU-PYRIDOCARBAZOLE-2
Formula:	C23 H13 N3 O4 Ru
SMILES:	Oc1ccc2n([Ru]C3C=CC=C3)c4c5ncccc5c6C(=O)NC(=O)c6c4c2c1.[C-]#[O+]
InChi:	InChI=1S/C17H9N3O3.C5H5.CO.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10
Definition date:	2005-08-18
Last modified:	2023-09-23

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