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644
644
Name:2,6-bis[(2-carboxyphenyl)amino]benzoic acid
Formula:C21 H16 N2 O6
SMILES:O=C(O)c1ccccc1Nc3cccc(Nc2c(C(=O)O)cccc2)c3C(=O)O
InChi:InChI=1S/C21H16N2O6/c24-19(25)12-6-1-3-8-14(12)22-16-10-5-11-17(18(16)21(28)29)23-15-9-4-2-7-13(15)20(26)27/h1-11,22-23H,(H,24,25)(H,26,27)(H,28,29)
Definition date:2013-08-12
Last modified:2014-05-16
Release date:2014-05-21
Identifier:2,6-bis[(2-carboxyphenyl)amino]benzoic acid
4A1
4A1
Name:2-[(propylsulfonyl)amino]benzoic acid
Formula:C10 H13 N O4 S
SMILES:O=S(=O)(Nc1ccccc1C(=O)O)CCC
InChi:InChI=1S/C10H13NO4S/c1-2-7-16(14,15)11-9-6-4-3-5-8(9)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
Definition date:2013-06-05
Last modified:2014-05-16
Release date:2014-05-21
Identifier:2-[(propylsulfonyl)amino]benzoic acid
CH8
CH8
Name:5-CHLORO-2-PHENOXYPHENOL
Formula:C12 H9 Cl O2
SMILES:Clc2cc(O)c(Oc1ccccc1)cc2
InChi:InChI=1S/C12H9ClO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
Definition date:2012-03-04
Last modified:2014-05-14
Identifier:5-chloro-2-phenoxyphenol
I0P
I0P
Name:D-MYO INOSITOL 1,4,5,6 TETRAKISPHOSPHATE
Formula:C6 H16 O18 P4
SMILES:O=P(OC1C(OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O
InChi:InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1
Definition date:2011-11-01
Last modified:2014-05-13
Identifier:(1R,2S,3S,4R,5R,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
JQF
JQF
Name:3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)BUTANAMIDE
Formula:C19 H19 N3 O2
SMILES:O=C(Nc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3)CC(C)C
InChi:InChI=1S/C19H19N3O2/c1-12(2)11-17(23)20-14-9-7-13(8-10-14)18-21-16-6-4-3-5-15(16)19(24)22-18/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22,24)
Definition date:2013-06-20
Last modified:2014-05-12
Release date:2013-10-30
Identifier:3-methyl-N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]butanamide
3WM
3WM
Name:(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
Formula:C39 H76 O5
SMILES:OC(OC(COC(O)CCCCCCC=C/CCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCCC
InChi:InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,37-42H,3-18,23-36H2,1-2H3/b21-19-,22-20+/t37-,38+,39-/m0/s1
Definition date:2014-01-29
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
IQG
IQG
Name:N-(2-amino-3-methyl-3H-imidazo[4,5-f]quinolin-5-yl)-2'-deoxyguanosine 5'-(dihydrogen phosphate)
Formula:C21 H22 N9 O7 P
SMILES:O=P(O)(O)OCC6OC(n5cnc4c5N=C(Nc3c1ncccc1c2nc(N)n(c2c3)C)NC4=O)CC6O
InChi:InChI=1S/C21H22N9O7P/c1-29-11-5-10(15-9(3-2-4-23-15)16(11)26-20(29)22)25-21-27-18-17(19(32)28-21)24-8-30(18)14-6-12(31)13(37-14)7-36-38(33,34)35/h2-5,8,12-14,31H,6-7H2,1H3,(H2,22,26)(H2,33,34,35)(H2,25,27,28,32)/t12-,13+,14+/m0/s1
Definition date:2013-11-06
Last modified:2014-05-09
Release date:2014-05-14
Identifier:N-(2-amino-3-methyl-3H-imidazo[4,5-f]quinolin-5-yl)-2'-deoxyguanosine 5'-(dihydrogen phosphate)
Z13
Z13
Name:(E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
Formula:C16 H11 F6 N
SMILES:FC(F)(F)c2ccc(/C=N/Cc1ccc(cc1)C(F)(F)F)cc2
InChi:InChI=1S/C16H11F6N/c17-15(18,19)13-5-1-11(2-6-13)9-23-10-12-3-7-14(8-4-12)16(20,21)22/h1-9H,10H2
Definition date:2014-01-09
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
K08
K08
Name:5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
Formula:C23 H24 N4
SMILES:n1nnnc1CCC3=C(C(=Cc2ccc(cc2)C(C)C)c4ccccc34)C
InChi:InChI=1S/C23H24N4/c1-15(2)18-10-8-17(9-11-18)14-22-16(3)19(12-13-23-24-26-27-25-23)20-6-4-5-7-21(20)22/h4-11,14-15H,12-13H2,1-3H3,(H,24,25,26,27)/b22-14-
Definition date:2013-11-06
Last modified:2014-05-09
Release date:2014-05-14
Identifier:5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
K09
K09
Name:5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
Formula:C23 H23 F N4
SMILES:Fc4ccc2c(C(=C(C2=Cc1ccc(cc1)C(C)C)C)CCc3nnnn3)c4
InChi:InChI=1S/C23H23FN4/c1-14(2)17-6-4-16(5-7-17)12-21-15(3)19(10-11-23-25-27-28-26-23)22-13-18(24)8-9-20(21)22/h4-9,12-14H,10-11H2,1-3H3,(H,25,26,27,28)/b21-12-
Definition date:2013-10-17
Last modified:2014-05-09
Release date:2014-05-14
Identifier:5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
436
436
Name:(2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl}-2-(methylamino)propanamide
Formula:C42 H56 F2 N8 O6
SMILES:O=C(N6C(Cc5c1ccc(F)cc1nc5c3c(c2ccc(F)cc2n3)CC4N(C(=O)C(NC(=O)C(NC)C)CC)CC(O)C4)CC(O)C6)C(NC(=O)C(NC)C)CC
InChi:InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34+/m0/s1
Definition date:2013-05-22
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl}-2-(methylamino)propanamide (non-preferred name)
KIJ
KIJ
Name:3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid
Formula:C13 H9 N O7
SMILES:[O-][N+](=O)c2cccc(Oc1cc(cc(O)c1O)C(=O)O)c2
InChi:InChI=1S/C13H9NO7/c15-10-4-7(13(17)18)5-11(12(10)16)21-9-3-1-2-8(6-9)14(19)20/h1-6,15-16H,(H,17,18)
Definition date:2013-05-09
Last modified:2014-05-09
Release date:2014-05-14
Identifier:3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid
KIU
KIU
Name:5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid
Formula:C15 H11 N O7
SMILES:[O-][N+](=O)c1cccc(c1)COc2cc(cc(c2)C(=O)O)C(=O)O
InChi:InChI=1S/C15H11NO7/c17-14(18)10-5-11(15(19)20)7-13(6-10)23-8-9-2-1-3-12(4-9)16(21)22/h1-7H,8H2,(H,17,18)(H,19,20)
Definition date:2013-05-09
Last modified:2014-05-09
Release date:2014-05-14
Identifier:5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid
KIW
KIW
Name:5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid
Formula:C15 H12 N2 O6
SMILES:[O-][N+](=O)c1cccc(c1)CNc2cc(cc(c2)C(=O)O)C(=O)O
InChi:InChI=1S/C15H12N2O6/c18-14(19)10-5-11(15(20)21)7-12(6-10)16-8-9-2-1-3-13(4-9)17(22)23/h1-7,16H,8H2,(H,18,19)(H,20,21)
Definition date:2013-05-09
Last modified:2014-05-09
Release date:2014-05-14
Identifier:5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid
L2E
L2E
Name:(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
Formula:C25 H28 O6
SMILES:O=C2c3c(O)c(c(O)cc3OC(c1ccc(O)c(O)c1)C2)CC=C(/C)CCC=C(/C)C
InChi:InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1
Definition date:2013-06-13
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
1R2
1R2
Name:3-hydroxy-5-(3-nitrophenoxy)benzoic acid
Formula:C13 H9 N O6
SMILES:O=C(O)c2cc(Oc1cccc(c1)[N+]([O-])=O)cc(O)c2
InChi:InChI=1S/C13H9NO6/c15-10-4-8(13(16)17)5-12(7-10)20-11-3-1-2-9(6-11)14(18)19/h1-7,15H,(H,16,17)
Definition date:2013-05-02
Last modified:2014-05-09
Release date:2014-05-14
Identifier:3-hydroxy-5-(3-nitrophenoxy)benzoic acid
MRW
MRW
Name:7-chloroquinolin-4-ol
Formula:C9 H6 Cl N O
SMILES:Clc1cc2nccc(O)c2cc1
InChi:InChI=1S/C9H6ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5H,(H,11,12)
Definition date:2013-09-20
Last modified:2014-05-09
Release date:2014-05-14
Identifier:7-chloroquinolin-4-ol
2O6
2O6
Name:5-(trifluoromethyl)-1,2-benzoxazol-3-amine
Formula:C8 H5 F3 N2 O
SMILES:FC(F)(F)c2cc1c(onc1N)cc2
InChi:InChI=1S/C8H5F3N2O/c9-8(10,11)4-1-2-6-5(3-4)7(12)13-14-6/h1-3H,(H2,12,13)
Definition date:2013-12-13
Last modified:2014-05-09
Release date:2014-05-14
Identifier:5-(trifluoromethyl)-1,2-benzoxazol-3-amine
2O8
2O8
Name:4-[(trifluoromethyl)sulfanyl]benzamide
Formula:C8 H6 F3 N O S
SMILES:FC(F)(F)Sc1ccc(cc1)C(=O)N
InChi:InChI=1S/C8H6F3NOS/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
Definition date:2013-12-13
Last modified:2014-05-09
Release date:2014-05-14
Identifier:4-[(trifluoromethyl)sulfanyl]benzamide
2V1
2V1
Name:4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
Formula:C31 H28 N6 O5 S
SMILES:O=C(c5ccc(Nc4nc(c2cccc(NC(=O)c1ccc(cc1)S(=O)(=O)C)c2)cn3ccnc34)cc5)N6CCOCC6
InChi:InChI=1S/C31H28N6O5S/c1-43(40,41)26-11-7-21(8-12-26)30(38)34-25-4-2-3-23(19-25)27-20-37-14-13-32-29(37)28(35-27)33-24-9-5-22(6-10-24)31(39)36-15-17-42-18-16-36/h2-14,19-20H,15-18H2,1H3,(H,33,35)(H,34,38)
Definition date:2014-02-19
Last modified:2014-05-09
Release date:2014-05-14
Identifier:4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
2V2
2V2
Name:1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea
Formula:C27 H29 N5 O3
SMILES:O=C1C(NC(=O)NC)=CC(=CN1C)c4cccc(N3C=Nc2cc(ccc2C3=O)C(C)(C)C)c4C
InChi:InChI=1S/C27H29N5O3/c1-16-19(17-12-22(30-26(35)28-5)25(34)31(6)14-17)8-7-9-23(16)32-15-29-21-13-18(27(2,3)4)10-11-20(21)24(32)33/h7-15H,1-6H3,(H2,28,30,35)
Definition date:2014-02-19
Last modified:2014-05-09
Release date:2014-05-14
Identifier:1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea
2V3
2V3
Name:6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one
Formula:C36 H37 F N6 O3
SMILES:Fc2cc(cc1C=CN(C(=O)c12)c3cccc(c3CO)C=4C=C(C(=O)N(C=4)C)Nc6ncc(N5CCN(CC)CC5)cc6)C7CC7
InChi:InChI=1S/C36H37FN6O3/c1-3-41-13-15-42(16-14-41)27-9-10-33(38-20-27)39-31-19-26(21-40(2)35(31)45)28-5-4-6-32(29(28)22-44)43-12-11-24-17-25(23-7-8-23)18-30(37)34(24)36(43)46/h4-6,9-12,17-21,23,44H,3,7-8,13-16,22H2,1-2H3,(H,38,39)
Definition date:2014-02-19
Last modified:2014-05-09
Release date:2014-05-14
Identifier:6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one
2WA
2WA
Name:(1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol
Formula:C35 H70 O5
SMILES:OC(OC(COC(O)CCCCCCCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCC
InChi:InChI=1S/C35H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,33-38H,3-16,19-32H2,1-2H3/b18-17+/t33-,34-,35-/m0/s1
Definition date:2014-01-29
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol
2WD
2WD
Name:(1R)-1-{[(2S)-3-hydroxy-2-{[(1R)-1-hydroxypentyl]oxy}propyl]oxy}hexan-1-ol
Formula:C14 H30 O5
SMILES:OC(OC(COC(O)CCCCC)CO)CCCC
InChi:InChI=1S/C14H30O5/c1-3-5-7-9-13(16)18-11-12(10-15)19-14(17)8-6-4-2/h12-17H,3-11H2,1-2H3/t12-,13+,14+/m0/s1
Definition date:2014-01-29
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(1R)-1-{[(2S)-3-hydroxy-2-{[(1R)-1-hydroxypentyl]oxy}propyl]oxy}hexan-1-ol
2WH
2WH
Name:1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea
Formula:C22 H24 N6 O2 S
SMILES:O=C(NCCc1ncn(c1)CCC)Nc2nc3ccc(cc3s2)c4cc(OC)cnc4
InChi:InChI=1S/C22H24N6O2S/c1-3-8-28-13-17(25-14-28)6-7-24-21(29)27-22-26-19-5-4-15(10-20(19)31-22)16-9-18(30-2)12-23-11-16/h4-5,9-14H,3,6-8H2,1-2H3,(H2,24,26,27,29)
Definition date:2014-03-11
Last modified:2014-05-09
Release date:2014-05-14
Identifier:1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea

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