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3TF
3TF
Name:(2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate
Formula:C43 H80 O10
SMILES:O=C(OCC(OC(=O)CCCCCCCCCC=C/CCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCCCCCCCCCC
InChi:InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40-,41+,42-,43+/m1/s1
Definition date:2011-08-02
Last modified:2011-09-16
Identifier:(2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate
498
498
Name:p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
Formula:C18 H8 N4 O2 Ru S
SMILES:O=S(=O)(c1ccc(cc1)n2nncc2C3%11C%13=C%12C5=C34)N
InChi:InChI=1S/C13H7N4O2S.C5H.Ru/c14-20(18,19)12-7-5-11(6-8-12)17-13(9-15-16-17)10-3-1-2-4-10
Definition date:2010-11-01
Last modified:2011-09-16
Identifier:[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-5-yl]cyclopentadienyl}ruthenium
28N
28N
Name:8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one
Formula:C9 H5 Br N2 O3
SMILES:Brc2ccc1OCC3=NOC(=O)N3c1c2
InChi:InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2
Definition date:2011-07-12
Last modified:2011-09-16
Identifier:8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one
BUD
BUD
Name:(2S,3S)-butane-2,3-diol
Formula:C4 H10 O2
SMILES:OC(C)C(O)C
InChi:InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1
Definition date:2010-09-20
Last modified:2011-09-16
Identifier:(2S,3S)-butane-2,3-diol
DSH
DSH
Name:5'-S-(3-aminopropyl)-5'-thioadenosine
Formula:C13 H20 N6 O3 S
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCCN)N
InChi:InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
Definition date:2011-05-12
Last modified:2011-09-16
Identifier:5'-S-(3-aminopropyl)-5'-thioadenosine
2SB
2SB
Name:(2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide
Formula:C15 H14 Br N3 O2
SMILES:Brc2cc(/C=N/NC(=O)C(c1ccccc1)N)ccc2O
InChi:InChI=1S/C15H14BrN3O2/c16-12-8-10(6-7-13(12)20)9-18-19-15(21)14(17)11-4-2-1-3-5-11/h1-9,14,20H,17H2,(H,19,21)/b18-9+/t14-/m0/s1
Definition date:2010-09-22
Last modified:2011-09-16
Identifier:(2S)-2-amino-N'-[(E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide
JS6
JS6
Name:(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
Formula:C33 H58 N6 O14
SMILES:O(C2C(OC1OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O)C5OC(C(OC3OC(CN)C(O)C(O)C3N)C5OCCNCCc4ccccc4)CO
InChi:InChI=1S/C33H58N6O14/c34-11-17-23(43)25(45)20(37)31(48-17)52-28-19(13-41)50-33(30(28)47-9-8-39-7-6-14-4-2-1-3-5-14)53-29-22(42)15(35)10-16(36)27(29)51-32-21(38)26(46)24(44)18(12-40)49-32/h1-5,15-33,39-46H,6-13,34-38H2/t15-,16+,17+,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1
Definition date:2011-06-01
Last modified:2011-09-16
Identifier:(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
LGH
LGH
Name:[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
Formula:C22 H21 Cl N4 O5
SMILES:[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(OC)cccc2)C)CC4
InChi:InChI=1S/C22H21ClN4O5/c1-14-20(21(24-32-14)16-5-3-4-6-19(16)31-2)22(28)26-11-9-25(10-12-26)18-8-7-15(27(29)30)13-17(18)23/h3-8,13H,9-12H2,1-2H3
Definition date:2011-04-27
Last modified:2011-09-09
Identifier:[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
9PO
9PO
Name:PYRIDINE-N-OXIDE
Formula:C5 H5 N O
SMILES:[O-][n+]1ccccc1
InChi:InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H
Definition date:2011-03-16
Last modified:2011-09-09
Identifier:pyridine 1-oxide
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
B2J
B2J
Name:4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine
Formula:C6 H10 N4 S
SMILES:S(c1nc(nc(n1)N)C)CC
InChi:InChI=1S/C6H10N4S/c1-3-11-6-9-4(2)8-5(7)10-6/h3H2,1-2H3,(H2,7,8,9,10)
Definition date:2011-08-02
Last modified:2011-09-09
Identifier:4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine
B2K
B2K
Name:4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine
Formula:C12 H13 N3 O2 S
SMILES:O=S(=O)(c1nc(nc(c1)C)N)c2ccc(cc2)C
InChi:InChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)18(16,17)11-7-9(2)14-12(13)15-11/h3-7H,1-2H3,(H2,13,14,15)
Definition date:2011-08-02
Last modified:2011-09-09
Identifier:4-methyl-6-[(4-methylphenyl)sulfonyl]pyrimidin-2-amine
B2L
B2L
Name:4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine
Formula:C17 H15 N3 O
SMILES:n1c(cc(nc1N)c2ccc4c3c2cccc3COC4)C
InChi:InChI=1S/C17H15N3O/c1-10-7-15(20-17(18)19-10)13-6-5-12-9-21-8-11-3-2-4-14(13)16(11)12/h2-7H,8-9H2,1H3,(H2,18,19,20)
Definition date:2011-08-02
Last modified:2011-09-09
Identifier:4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine
B2T
B2T
Name:4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
Formula:C10 H9 Cl N4 S
SMILES:Clc2c(c1nc(nc(SC)n1)N)cccc2
InChi:InChI=1S/C10H9ClN4S/c1-16-10-14-8(13-9(12)15-10)6-4-2-3-5-7(6)11/h2-5H,1H3,(H2,12,13,14,15)
Definition date:2011-08-03
Last modified:2011-09-09
Identifier:4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
B2X
B2X
Name:4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
Formula:C16 H13 Cl N4 O S
SMILES:Clc2c(c1cccc3c1c(c2)COC3)c4nc(nc(SC)n4)N
InChi:InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4-2-3-8-6-22-7-9(12(8)10)5-11(13)17/h2-5H,6-7H2,1H3,(H2,18,19,20,21)
Definition date:2011-08-03
Last modified:2011-09-09
Identifier:4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
PB8
PB8
Name:(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide
Formula:C38 H46 F2 N4 O4
SMILES:Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C5NCc4ccccc4C5
InChi:InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32-,33+,34+,35-,38+/m1/s1
Definition date:2011-06-24
Last modified:2011-09-02
Identifier:(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide
S89
S89
Name:N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
Formula:C27 H28 N2 O3
SMILES:O=C(C=Cc1ccccc1)NC(C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3
InChi:InChI=1S/C27H28N2O3/c30-20-24(18-22-12-6-2-7-13-22)28-27(32)25(19-23-14-8-3-9-15-23)29-26(31)17-16-21-10-4-1-5-11-21/h1-17,24-25,30H,18-20H2,(H,28,32)(H,29,31)/b17-16+/t24-,25-/m0/s1
Definition date:2011-07-18
Last modified:2011-09-02
Identifier:N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
C0K
C0K
Name:{(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid
Formula:C11 H14 F2 N O5 P
SMILES:Fc1ccc(cc1F)C(CCC(=O)N(O)C)P(=O)(O)O
InChi:InChI=1S/C11H14F2NO5P/c1-14(16)11(15)5-4-10(20(17,18)19)7-2-3-8(12)9(13)6-7/h2-3,6,10,16H,4-5H2,1H3,(H2,17,18,19)/t10-/m0/s1
Definition date:2011-04-13
Last modified:2011-09-02
Identifier:{(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid
E1B
E1B
Name:5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
Formula:C20 H12 N4 O2
SMILES:O=C(O)c3cc2nc(c1ncncc1c2cc3)Nc4cc(C#C)ccc4
InChi:InChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26)
Definition date:2010-10-27
Last modified:2011-09-02
Identifier:5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
ANK
ANK
Name:9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine
Formula:C10 H17 N6 O12 P3
SMILES:O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m0/s1
Definition date:2010-09-13
Last modified:2011-09-02
Identifier:9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine
ZYD
ZYD
Name:(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Formula:C27 H44 O3
SMILES:OC3C(=C)C(=C/C=C1CCCC2(CCCCCCC(O)(C)C)CCCC12)CC(O)C3
InChi:InChI=1S/C27H44O3/c1-20-22(18-23(28)19-25(20)29)13-12-21-10-8-16-27(17-9-11-24(21)27)15-7-5-4-6-14-26(2,3)30/h12-13,23-25,28-30H,1,4-11,14-19H2,2-3H3/b21-12+,22-13-/t23-,24+,25+,27-/m1/s1
Definition date:2010-10-27
Last modified:2011-08-26
Identifier:(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (non-preferred name)
053
053
Name:1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
Formula:C21 H15 F3 N4 O3
SMILES:FC(F)(F)c1cc2c(cc1)n(c(c2C3=CC=CNC3=O)C(=O)O)Cc4ccnc(N)c4
InChi:InChI=1S/C21H15F3N4O3/c22-21(23,24)12-3-4-15-14(9-12)17(13-2-1-6-27-19(13)29)18(20(30)31)28(15)10-11-5-7-26-16(25)8-11/h1-9H,10H2,(H2,25,26)(H,27,29)(H,30,31)
Definition date:2011-06-28
Last modified:2011-08-26
Identifier:1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
054
054
Name:1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
Formula:C22 H14 F3 N5 O4 S
SMILES:FC(F)(F)c1ccc4c(c1)c(N3C(=O)c2cscc2NC3=O)c(C(=O)O)n4Cc5ccnc(N)c5
InChi:InChI=1S/C22H14F3N5O4S/c23-22(24,25)11-1-2-15-12(6-11)17(30-19(31)13-8-35-9-14(13)28-21(30)34)18(20(32)33)29(15)7-10-3-4-27-16(26)5-10/h1-6,8-9H,7H2,(H2,26,27)(H,28,34)(H,32,33)
Definition date:2011-06-29
Last modified:2011-08-26
Identifier:1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
058
058
Name:1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
Formula:C22 H15 Cl F N O2
SMILES:Fc4ccccc4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccccc3
InChi:InChI=1S/C22H15ClFNO2/c23-15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)24)21(22(26)27)25(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,26,27)
Definition date:2011-06-27
Last modified:2011-08-26
Identifier:1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
ZOO
ZOO
Name:(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
Formula:C22 H19 F4 N3 O2
SMILES:O=C2N(C(=NC2(c1cc(C#CCCCF)c(F)cc1)c3ccc(OC(F)F)cc3)N)C
InChi:InChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1
Definition date:2010-09-01
Last modified:2011-08-26
Identifier:(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one

223532

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