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ZRC

ZRC
Name:	OXO ZIRCONIUM(IV) CLUSTER
Formula:	O17 P Zr3
SMILES:	[O-][Zr]123([O-])([O-])O[P]4(=O)O[Zr]5([O-])([O-])([O-])(O1)O[Zr]([O-])([O-])([O-])(O4)(O2)[O+]35
InChi:	InChI=1S/H3O4P.13O.3Zr/c1-5(2,3)4
Definition date:	2004-09-08
Last modified:	2011-06-07

V4O

V4O
Name:	CYCLO-TETRAMETAVANADATE
Formula:	O12 V4
SMILES:	[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1
InChi:	InChI=1S/12O.4V/q
Definition date:	2000-07-20
Last modified:	2011-06-07
Identifier:	2,4,6,8-tetrakis(oxidanidyl)-1,3,5,7-tetraoxa-2$l^{5},4$l^{5},6$l^{5},8$l^{5}-tetravanadacyclooctane 2,4,6,8-tetraoxide

XR2

XR2
Name:	1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM
Formula:	C34 H38 N8 O2
SMILES:	O=C(c2c1[nH+]c3c(cccc3nc1ccc2)C)NCC[NH2+]CC[NH2+]CCNC(=O)c5c4[nH+]c6c(nc4ccc5)cccc6C
InChi:	InChI=1S/C34H34N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-14,35-36H,15-20H2,1-2H3,(H,37,43)(H,38,44)/p+4
Definition date:	2004-08-26
Last modified:	2011-06-07
Identifier:	4,4'-[ethane-1,2-diylbis(ammonioethane-2,1-diylcarbamoyl)]bis(6-methylphenazin-5-ium)

VO3

VO3
Name:	TETRAMETAVANADATE
Formula:	O13 V4
SMILES:	[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O
InChi:	InChI=1S/13O.4V/q
Definition date:	2002-01-24
Last modified:	2011-06-07

G0B

G0B
Name:	(1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranoside
Formula:	C29 H64 N18 O13
SMILES:	O(C2C(OC1OC(CNC(=[NH2+])N)C(O)C(O)C1NC(=[NH2+])N)C(NC(=[NH2+])N)CC(NC(=[NH2+])N)C2O)C4OC(C(OC3OC(CNC(=[NH2+])N)C(O)C(O)C3NC(=[NH2+])N)C4O)CO
InChi:	InChI=1S/C29H58N18O13/c30-24(31)42-2-7-13(50)15(52)10(46-28(38)39)21(55-7)58-18-6(45-27(36)37)1-5(44-26(34)35)12(49)20(18)60-23-17(54)19(9(4-48)57-23)59-22-11(47-29(40)41)16(53)14(51)8(56-22)3-43-25(32)33/h5-23,48-54H,1-4H2,(H4,30,31,42)(H4,32,33,43)(H4,34,35,44)(H4,36,37,45)(H4,38,39,46)(H4,40,41,47)/p+6/t5-,6+,7+,8+,9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+/m1/s1
Definition date:	2007-11-13
Last modified:	2011-06-07
Identifier:	(1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranoside

SB
Name:	ANTIMONY (III) ION
Formula:	Sb
SMILES:	[Sb+3]
InChi:	InChI=1S/Sb/q+3
Definition date:	2000-06-19
Last modified:	2011-06-07
Identifier:	antimony(3+)

SFP

SFP
Name:	5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHINE
Formula:	C44 H34 N4 O12 S4
SMILES:	[O-]S(O)(O)c1ccc(cc1)c5c9ccc(c(c7nc(c(c2nc(cc2)c(c3ccc(cc3)S([O-])(O)O)c4nc5C=C4)c6ccc(cc6)S([O-])(O)O)C=C7)c8ccc(cc8)S([O-])(O)O)n9
InChi:	InChI=1S/C44H38N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45,48-60H/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
Definition date:	2001-09-19
Last modified:	2011-06-07
Identifier:	{porphyrin-5,10,15,20-tetrayltetrakis[benzene-4,1-diyl(dihydroxy-lambda~4~-sulfanediyl)]}tetraoxidanide

SPK

SPK
Name:	SPERMINE (FULLY PROTONATED FORM)
Formula:	C10 H30 N4
SMILES:	C(CCC[NH2+]CCC[NH3+])[NH2+]CCC[NH3+]
InChi:	InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4
Definition date:	2001-12-07
Last modified:	2011-06-07
Identifier:	N,N'-bis(3-ammoniopropyl)butane-1,4-diaminium

TOT

TOT
Name:	1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS-4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDENE)-QUINOLINIUM
Formula:	C49 H58 N6 S2
SMILES:	S1c8ccccc8N(C/1=Cc3c2c(cccc2)[n+](cc3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]5c4c(cccc4)c(cc5)C=C7/Sc6ccccc6N7C)C
InChi:	InChI=1S/C49H58N6S2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4
Definition date:	1999-07-08
Last modified:	2011-06-07
Identifier:	1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}

GIX

GIX
Name:	PROTOPORPHYRIN IX CONTAINING GA
Formula:	C34 H32 Ga N4 O4
SMILES:	CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Ga+3]46[N]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
InChi:	InChI=1S/C34H34N4O4.Ga/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:	2011-03-07
Last modified:	2011-06-07

FDD

FDD
Name:	FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX
Formula:	C32 H32 Fe N4 O4
SMILES:	O=C(O)CCC5=C(c4cc3C(=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Fe+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)C)C)C)C
InChi:	InChI=1S/C32H34N4O4.Fe/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25
Definition date:	2005-09-26
Last modified:	2011-06-07
Identifier:	[3,3'-(3,7,8,12,13,17-hexamethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(5+)

CUB

CUB
Name:	CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER
Formula:	C5 H9 Cu Mo N O2 S
SMILES:	[Cu+]N(CCCC)C12O[Mo+4]2(=O)S1
InChi:	InChI=1S/C5H9NOS.Cu.Mo.O/c1-2-3-4-6-5(7)8
Definition date:	2002-11-15
Last modified:	2011-06-07
Identifier:	mu-[(butylazanidyl-2kappaN)(oxido-1kappaO)(sulfido-1kappaS)methyl-1kappaC](oxo)molybdenumcopper(5+)

CUM

CUM
Name:	CU(I)-S-MO(VI)(=O)OH CLUSTER
Formula:	Cu H Mo O2 S
SMILES:	[Cu+]S[Mo+6](=O)O
InChi:	InChI=1S/Cu.Mo.H2O.O.S/h
Definition date:	2002-11-13
Last modified:	2011-06-07
Identifier:	hydroxy(oxo)mu-sulfidemolybdenumcopper(7+)

CUN

CUN
Name:	CU(I)-S-MO(IV)(=O)OH CLUSTER
Formula:	Cu H Mo O2 S
SMILES:	[Cu+]S[Mo+4](=O)O
InChi:	InChI=1S/Cu.Mo.H2O.O.S/h
Definition date:	2002-11-14
Last modified:	2011-06-07
Identifier:	hydroxy(oxo)mu-sulfidemolybdenumcopper(5+)

4MO

4MO
Name:	MOLYBDENUM(IV) ION
Formula:	Mo
SMILES:	[Mo+4]
InChi:	InChI=1S/Mo/q+4
Definition date:	1999-07-08
Last modified:	2011-06-07
Identifier:	molybdenum(4+)

6WO

6WO
Name:	OXO-TUNGSTEN(VI)
Formula:	O W
SMILES:	[W+4]=O
InChi:	InChI=1S/O.W/q
Definition date:	2000-05-03
Last modified:	2011-06-07
Identifier:	oxotungsten(4+)

OMO

OMO
Name:	MO(VI)(=O)(OH)2 CLUSTER
Formula:	H2 Mo O3
SMILES:	O=[Mo+6](O)O
InChi:	InChI=1S/Mo.2H2O.O/h
Definition date:	2002-11-14
Last modified:	2011-06-07
Identifier:	dihydroxy(oxo)molybdenum(6+)

PB
Name:	LEAD (II) ION
Formula:	Pb
SMILES:	Structure should not contain user defined valence
InChi:	InChI=1S/Pb/q+2
Definition date:	1999-07-08
Last modified:	2011-06-07
Identifier:	lead(2+)

PDV

PDV
Name:	Divanadate ion
Formula:	H O7 V2
SMILES:	O[V]1([O-])([O-])O[V]([O-])([O-])O1
InChi:	InChI=1S/H2O.6O.2V/h1H2
Definition date:	2008-11-14
Last modified:	2011-06-07
Identifier:	2,2,4,4-tetrakis(oxidanidyl)-2-oxidanyl-1,3-dioxa-2$l^{5},4$l^{4}-divanadacyclobutane

MNH

MNH
Name:	MANGANESE PROTOPORPHYRIN IX
Formula:	C34 H32 Mn N4 O4
SMILES:	O=C(O)CCC=1c4[n+]3C(C=1C)=Cc8c(c(c7cc2C(=C(C6=[n+]2[Mn+2]3(n5c(c4)C(=C(C5=C6)C)CCC(=O)O)n78)C)/C=C)C)/C=C
InChi:	InChI=1S/C34H34N4O4.Mn/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:	2005-09-27
Last modified:	2011-06-07
Identifier:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]manganese(4+)

MNR

MNR
Name:	PROTOPORPHYRIN IX CONTAINING MN
Formula:	C34 H32 Mn N4 O4
SMILES:	O=C(O)CCC5=C(c4cc3C(/C=C)=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Mn+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)/C=C)C)C
InChi:	InChI=1S/C34H34N4O4.Mn/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:	2006-01-18
Last modified:	2011-06-07
Identifier:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]manganese(5+)

3HB

3HB
Name:	3-HYDROXYBENZOIC ACID
Formula:	C7 H6 O3
SMILES:	O=C(O)c1cc(O)ccc1
InChi:	InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
Definition date:	1999-07-08
Last modified:	2011-06-06
Identifier:	3-hydroxybenzoic acid

X13

X13
Name:	N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium
Formula:	C17 H38 N O2 S2
SMILES:	O=S(=O)(SCCCCCCCCCCCCC[N+](C)(C)C)C
InChi:	InChI=1S/C17H38NO2S2/c1-18(2,3)16-14-12-10-8-6-5-7-9-11-13-15-17-21-22(4,19)20/h5-17H2,1-4H3/q+1
Definition date:	2009-06-25
Last modified:	2011-06-04
Identifier:	N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium

X15

X15
Name:	1,3-BISPHOSPHOGLYCERIC ACID
Formula:	C3 H8 O10 P2
SMILES:	O=P(O)(O)OCC(O)C(=O)OP(=O)(O)O
InChi:	InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
Definition date:	2009-12-21
Last modified:	2011-06-04
Identifier:	(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis[dihydrogen (phosphate)]

UI2

UI2
Name:	8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE
Formula:	C15 H13 N5
SMILES:	n1cccnc1Nc2cccc3c2cc(C(=[N@H])N)cc3
InChi:	InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)
Definition date:	2004-03-26
Last modified:	2011-06-04
Identifier:	8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide

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