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K6K
K6K
Name:3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Formula:C26 H30 N10 O3
SMILES:COc1nnc2ccc(nn12)N(C)CCOc3ccc(cc3)C4CCN(CC4)c5ccc6nnc(OC)n6n5
InChi:InChI=1S/C26H30N10O3/c1-33(23-10-8-21-27-29-25(37-2)35(21)31-23)16-17-39-20-6-4-18(5-7-20)19-12-14-34(15-13-19)24-11-9-22-28-30-26(38-3)36(22)32-24/h4-11,19H,12-17H2,1-3H3
Definition date:2015-08-19
Last modified:2016-09-23
Release date:2016-09-28
Identifier:3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
4UL
4UL
Name:2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide
Formula:C23 H22 F5 N5 O2
SMILES:O=C(NCc1cnc(C(F)F)c(c1)C(=O)Nc3nc(C)c(c2ccc(cc2)C(F)(F)F)n3)C(C)C
InChi:InChI=1S/C23H22F5N5O2/c1-11(2)20(34)30-10-13-8-16(18(19(24)25)29-9-13)21(35)33-22-31-12(3)17(32-22)14-4-6-15(7-5-14)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,30,34)(H2,31,32,33,35)
Definition date:2015-05-29
Last modified:2016-04-08
Release date:2016-04-13
Identifier:2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide
JHY
JHY
Name:3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID
Formula:C10 H7 Cl2 N O4
SMILES:OC(=O)CCN1C(=O)Oc2cc(Cl)c(Cl)cc12
InChi:InChI=1S/C10H7Cl2NO4/c11-5-3-7-8(4-6(5)12)17-10(16)13(7)2-1-9(14)15/h3-4H,1-2H2,(H,14,15)
Definition date:2015-11-10
Last modified:2016-01-08
Release date:2016-01-13
Identifier:3-[5,6-bis(chloranyl)-2-oxidanylidene-1,3-benzoxazol-3-yl]propanoic acid
GAK
GAK
Name:[2Ga-2S] cluster
Formula:Ga2 S2
SMILES:S1[Ga]S[Ga]1
InChi:InChI=1S/2Ga.2S.2H
Definition date:2015-04-30
Last modified:2015-09-18
Release date:2015-09-23
Identifier:1,3,2$l^{2},4$l^{2}-dithiadigalletane
TGU
TGU
Name:TRIGALACTURONIC ACID
Formula:C18 H26 O19
SMILES:C1(C(C(C(C(C(=O)O)O1)OC2C(C(C(C(C(O)=O)O2)OC3C(C(C(C(C(O)=O)O3)O)O)O)O)O)O)O)O
InChi:InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16-,17+,18-/m0/s1
Definition date:2007-08-08
Last modified:2015-04-09
Identifier:beta-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronic acid
TVP
TVP
Name:(2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE
Formula:C12 H15 N O
SMILES:O=C(N2c1ccccc1CCC2C)C
InChi:InChI=1S/C12H15NO/c1-9-7-8-11-5-3-4-6-12(11)13(9)10(2)14/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
Definition date:2011-11-26
Last modified:2014-09-05
Identifier:1-[(2S)-2-methyl-3,4-dihydroquinolin-1(2H)-yl]ethanone
B3B
B3B
Name:2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
Formula:C17 H13 N3 O S
SMILES:O=Cc3c(/C=N/Nc1nc(cs1)c2ccccc2)cccc3
InChi:InChI=1S/C17H13N3OS/c21-11-15-9-5-4-8-14(15)10-18-20-17-19-16(12-22-17)13-6-2-1-3-7-13/h1-12H,(H,19,20)/b18-10+
Definition date:2013-08-01
Last modified:2014-07-18
Release date:2014-07-23
Identifier:2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
I5H
I5H
Name:(5S)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
Formula:C12 H11 N3 O2
SMILES:O=C1NC(=O)C(N1)Cc2cnc3ccccc23
InChi:InChI=1S/C12H11N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/t10-/m0/s1
Definition date:2014-05-02
Last modified:2014-06-27
Release date:2014-07-02
Identifier:(5S)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
1WL
1WL
Name:Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide
Formula:C23 H19 N5 O3
SMILES:O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)Cc3cncn3
InChi:InChI=1S/C23H19N5O3/c24-19-11-7-17(8-12-19)4-2-1-3-16-5-9-18(10-6-16)22(29)27-21(23(30)28-31)13-20-14-25-15-26-20/h5-12,14-15,21,31H,13,24H2,(H,25,26)(H,27,29)(H,28,30)/t21-/m0/s1
Definition date:2013-07-10
Last modified:2013-08-16
Release date:2013-08-21
Identifier:Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide
0P6
0P6
Name:2-aminoquinolin-8-ol
Formula:C9 H8 N2 O
SMILES:Oc1cccc2ccc(nc12)N
InChi:InChI=1S/C9H8N2O/c10-8-5-4-6-2-1-3-7(12)9(6)11-8/h1-5,12H,(H2,10,11)
Definition date:2012-04-05
Last modified:2012-09-07
Release date:2012-09-07
Identifier:2-aminoquinolin-8-ol
NNW
NNW
Name:1-(pyridin-4-yl)methanamine
Formula:C6 H8 N2
SMILES:n1ccc(cc1)CN
InChi:InChI=1S/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2
Definition date:2011-07-26
Last modified:2012-06-15
Identifier:1-(pyridin-4-yl)methanamine
RHQ
RHQ
Name:RHODAMINE 6G
Formula:C28 H31 N2 O3
SMILES:O=C(OCC)c4ccccc4C=1c3c(OC=2C=1C=C(C(=[NH+]/CC)C=2)C)cc(c(c3)C)NCC
InChi:InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/p+1/b30-24-
Definition date:2001-09-12
Last modified:2012-01-05
Identifier:N-[(3Z)-9-[2-(ethoxycarbonyl)phenyl]-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium
EGG
EGG
Name:(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Formula:C22 H18 O11
SMILES:O=C(OC2Cc3c(OC2c1cc(O)c(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
InChi:InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
Synonyms:epigallocatechin 3-gallate
Definition date:2009-03-24
Last modified:2011-09-27
Identifier:(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
3QO
3QO
Name:4-benzylpyridine
Formula:C12 H11 N
SMILES:n1ccc(cc1)Cc2ccccc2
InChi:InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2
Definition date:2011-02-16
Last modified:2011-09-09
Identifier:4-benzylpyridine
LK3
LK3
Name:N-{[6-(PENTYLOXY)NAPHTHALEN-2-YL]SULFONYL}-D-GLUTAMIC ACID
Formula:C20 H25 N O7 S
SMILES:O=C(O)C(NS(=O)(=O)c1ccc2c(c1)ccc(OCCCCC)c2)CCC(=O)O
InChi:InChI=1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1
Definition date:2007-03-06
Last modified:2011-06-04
Identifier:N-{[6-(pentyloxy)naphthalen-2-yl]sulfonyl}-D-glutamic acid
M05
M05
Name:4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
Formula:C18 H21 Cl N5
SMILES:Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)[NH3+]
InChi:InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1
Definition date:2008-02-08
Last modified:2011-06-04
Identifier:4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
CC1
CC1
Name:{4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID
Formula:C30 H41 N3 O10 P2
SMILES:O=P(O)(O)c1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4c3c(cc(OCC2CCCCC2)c(C(=O)N)c3)CCCC4
InChi:InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1
Definition date:2000-07-20
Last modified:2011-06-04
Identifier:Nalpha-acetyl-N-[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3,4-diphosphono-L-phenylalaninamide
2AP
2AP
Name:2-AMINOPYRIDINE
Formula:C5 H7 N2
SMILES:Nc1[nH+]cccc1
InChi:InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)/p+1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2-aminopyridinium
DGD
DGD
Name:DIGALACTOSYL DIACYL GLYCEROL (DGDG)
Formula:C51 H96 O15
SMILES:O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]propane-1,2-diyl dioctadecanoate
DIO
DIO
Name:1,4-DIETHYLENE DIOXIDE
Formula:C4 H8 O2
SMILES:O1CCOCC1
InChi:InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:1,4-dioxane
DG0
DG0
Name:4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid
Formula:C12 H18 O13
SMILES:O=C(O)C2OC(O)C(O)C(O)C2OC1OC(C(=O)O)C(O)C(O)C1O
InChi:InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1
Synonyms:DIGALACTURONIC ACID
Definition date:2008-08-04
Last modified:2009-07-31
Identifier:4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid
CAY
CAY
Name:CARBOXYMETHYLENECYSTEINE
Formula:C5 H9 N O4 S
SMILES:O=C(O)C(N)CSCC(=O)O
InChi:InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H
Definition date:1999-07-08
Last modified:2009-01-07
Identifier:S-(carboxymethyl)-L-cysteine
UNL
UNL
Name:Unknown ligand
Formula:
Definition date:2008-04-10
Last modified:2008-12-05
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