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41T
41T
Name:N-hydroxy-N~2~-{[3-(methoxymethyl)phenyl]sulfonyl}-N~2~-(2-methylpropyl)-D-valinamide
Formula:C17 H28 N2 O5 S
SMILES:O=S(=O)(N(C(C(=O)NO)C(C)C)CC(C)C)c1cc(ccc1)COC
InChi:InChI=1S/C17H28N2O5S/c1-12(2)10-19(16(13(3)4)17(20)18-21)25(22,23)15-8-6-7-14(9-15)11-24-5/h6-9,12-13,16,21H,10-11H2,1-5H3,(H,18,20)/t16-/m1/s1
Definition date:2015-01-16
Last modified:2015-11-06
Release date:2015-11-11
Identifier:N-hydroxy-N~2~-{[3-(methoxymethyl)phenyl]sulfonyl}-N~2~-(2-methylpropyl)-D-valinamide
51X
51X
Name:(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid
Formula:C10 H7 N O4
SMILES:C(=O)(CN2C(=O)c1ccccc1C2=O)O
InChi:InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)
Definition date:2015-07-14
Last modified:2015-11-06
Release date:2015-11-11
Identifier:(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid
56P
56P
Name:N~2~-(6-aminohexyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
Formula:C16 H26 F N3 O4 S
SMILES:C(C(NO)=O)(N(CCCCCCN)S(c1ccc(c(c1)C)F)(=O)=O)C
InChi:InChI=1S/C16H26FN3O4S/c1-12-11-14(7-8-15(12)17)25(23,24)20(13(2)16(21)19-22)10-6-4-3-5-9-18/h7-8,11,13,22H,3-6,9-10,18H2,1-2H3,(H,19,21)/t13-/m1/s1
Definition date:2015-08-05
Last modified:2015-11-06
Release date:2015-11-11
Identifier:N~2~-(6-aminohexyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
56Q
56Q
Name:N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-methyl-D-alaninamide
Formula:C11 H15 F N2 O4 S
SMILES:C(C(NO)=O)(N(C)S(c1ccc(c(c1)C)F)(=O)=O)C
InChi:InChI=1S/C11H15FN2O4S/c1-7-6-9(4-5-10(7)12)19(17,18)14(3)8(2)11(15)13-16/h4-6,8,16H,1-3H3,(H,13,15)/t8-/m1/s1
Definition date:2015-08-05
Last modified:2015-11-06
Release date:2015-11-11
Identifier:N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-methyl-D-alaninamide
FC9
FC9
Name:2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid
Formula:C30 H22 N6 O7 S2
SMILES:O=S(=O)(N)c1ccc(cc1)n2nnc(c2)CNC(=S)Nc6ccc(C=3c5c(OC=4C=3C=CC(=O)C=4)cc(O)cc5)c(C(=O)O)c6
InChi:InChI=1S/C30H22N6O7S2/c31-45(41,42)21-6-2-18(3-7-21)36-15-17(34-35-36)14-32-30(44)33-16-1-8-22(25(11-16)29(39)40)28-23-9-4-19(37)12-26(23)43-27-13-20(38)5-10-24(27)28/h1-13,15,37H,14H2,(H,39,40)(H2,31,41,42)(H2,32,33,44)
Definition date:2014-10-03
Last modified:2015-11-06
Release date:2015-11-11
Identifier:2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid
HGR
HGR
Name:Hygromycin A
Formula:C23 H29 N O12
SMILES:C=1C(=O)C(=CCC=1[C@H]=C(C(NC3C(O)C(C2C(OCO2)C3O)O)=O)C)OC4OC(C(O)C4O)C(C)=O
InChi:InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h4-6,13-21,23,27-31H,3,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14+,15-,16-,17+,18+,19-,20+,21-,23-/m1/s1
Definition date:2015-09-08
Last modified:2015-11-06
Release date:2015-11-11
Identifier:(2E)-3-{4-[(6-deoxy-beta-D-arabino-hexofuranosyl-5-ulose)oxy]-3-oxocyclohexa-1,4-dien-1-yl}-2-methyl-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]prop-2-enamide
4GZ
4GZ
Name:6-{[(1-{2-[(3-methylbenzoyl)amino]ethyl}cyclohexyl)methyl]amino}pyridine-3-carboxamide
Formula:C23 H30 N4 O2
SMILES:c1cc(cc(c1)C(NCCC2(CCCCC2)CNc3ccc(cn3)C(N)=O)=O)C
InChi:InChI=1S/C23H30N4O2/c1-17-6-5-7-18(14-17)22(29)25-13-12-23(10-3-2-4-11-23)16-27-20-9-8-19(15-26-20)21(24)28/h5-9,14-15H,2-4,10-13,16H2,1H3,(H2,24,28)(H,25,29)(H,26,27)
Definition date:2015-03-18
Last modified:2015-11-06
Release date:2015-11-11
Identifier:6-{[(1-{2-[(3-methylbenzoyl)amino]ethyl}cyclohexyl)methyl]amino}pyridine-3-carboxamide
4K7
4K7
Name:(5R)-2-(3,4-dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide
Formula:C24 H29 Cl2 N3 O
SMILES:c1cc(ccc1C)CNC(=O)N4CCCC2(CCN(C2)Cc3ccc(c(c3)Cl)Cl)C4
InChi:InChI=1S/C24H29Cl2N3O/c1-18-3-5-19(6-4-18)14-27-23(30)29-11-2-9-24(17-29)10-12-28(16-24)15-20-7-8-21(25)22(26)13-20/h3-8,13H,2,9-12,14-17H2,1H3,(H,27,30)/t24-/m1/s1
Definition date:2015-03-26
Last modified:2015-11-06
Release date:2015-11-11
Identifier:(5R)-2-(3,4-dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide
4LK
4LK
Name:3-[3-fluoranyl-4-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]-1,3-oxazolidin-2-one
Formula:C23 H18 F N5 O4
SMILES:COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)N5CCOC5=O
InChi:InChI=1S/C23H18FN5O4/c1-32-20-14-28(18-8-7-16(13-17(18)24)27-11-12-33-23(27)31)26-21(22(20)30)19-9-10-25-29(19)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3
Definition date:2015-08-07
Last modified:2015-11-06
Release date:2015-11-11
Identifier:3-[3-fluoranyl-4-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]-1,3-oxazolidin-2-one
4LP
4LP
Name:1-(cyclopropylmethyl)-4-fluoranyl-5-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethyl-indol-2-one
Formula:C28 H26 F N5 O3
SMILES:COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc5N(CC6CC6)C(=O)C(C)(C)c5c4F
InChi:InChI=1S/C28H26FN5O3/c1-28(2)23-19(32(27(28)36)15-17-9-10-17)11-12-20(24(23)29)33-16-22(37-3)26(35)25(31-33)21-13-14-30-34(21)18-7-5-4-6-8-18/h4-8,11-14,16-17H,9-10,15H2,1-3H3
Definition date:2015-08-07
Last modified:2015-11-06
Release date:2015-11-11
Identifier:1-(cyclopropylmethyl)-4-fluoranyl-5-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethyl-indol-2-one
5ML
5ML
Name:3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide
Formula:C28 H28 N4 O
SMILES:CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cnc5ccccc5c4
InChi:InChI=1S/C28H28N4O/c1-20-6-5-8-23(16-20)28(33)30-26-18-21(10-11-27(26)32-14-12-31(2)13-15-32)24-17-22-7-3-4-9-25(22)29-19-24/h3-11,16-19H,12-15H2,1-2H3,(H,30,33)
Definition date:2015-10-22
Last modified:2015-10-30
Release date:2015-11-04
Identifier:3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide
5MN
5MN
Name:~{N}-[5-(1~{H}-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide
Formula:C27 H28 N4 O
SMILES:CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5[nH]ccc5c4
InChi:InChI=1S/C27H28N4O/c1-19-4-3-5-23(16-19)27(32)29-25-18-21(20-6-8-24-22(17-20)10-11-28-24)7-9-26(25)31-14-12-30(2)13-15-31/h3-11,16-18,28H,12-15H2,1-2H3,(H,29,32)
Definition date:2015-10-22
Last modified:2015-10-30
Release date:2015-11-04
Identifier:~{N}-[5-(1~{H}-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide
WL3
WL3
Name:2-(4-fluorophenyl)carbonylbenzoic acid
Formula:C14 H9 F O3
SMILES:OC(=O)c1ccccc1C(=O)c2ccc(F)cc2
InChi:InChI=1S/C14H9FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
Definition date:2015-08-18
Last modified:2015-10-30
Release date:2015-11-04
Identifier:2-(4-fluorophenyl)carbonylbenzoic acid
ZOD
ZOD
Name:[(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] ethanoate
Formula:C17 H25 N5 O15 P2
SMILES:CC(=O)OC1C(O)OC(C1O)COP(OP(O)(=O)OCC4OC(n2cnc3c(N)ncnc23)C(O)C4O)(=O)O
InChi:InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1
Definition date:2015-07-07
Last modified:2015-10-30
Release date:2015-11-04
Identifier:(2R,3R,4R,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,4-dihydroxytetrahydrofuran-3-yl acetate (non-preferred name)
SVP
SVP
Name:chloro{di-tert-butyl[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-lambda~5~-phosphanyl}(1-phenylprop-1-ene-1,3-diyl-kappa~2~C~1~,C~3~)palladium
Formula:C29 H46 Cl N3 O2 P Pd S
SMILES:C4(CCCCC(NCCP(C(C)(C)C)([Pd]1(Cl)CC=C1c2ccccc2)C(C)(C)C)=O)C3NC(=O)NC3CS4
InChi:InChI=1S/C20H38N3O2PS.C9H8.ClH.Pd/c1-19(2,3)26(20(4,5)6)12-11-21-16(24)10-8-7-9-15-17-14(13-27-15)22-18(25)23-17
Definition date:2015-07-23
Last modified:2015-10-30
Release date:2015-11-04
Identifier:chloro{di-tert-butyl[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-lambda~5~-phosphanyl}(1-phenylprop-1-ene-1,3-diyl-kappa~2~C~1~,C~3~)palladium
3SH
3SH
Name:ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
Formula:C19 H17 Cl N2 O2 S
SMILES:c1(cc(c(cc1)C)Cl)Nc2sc(C(OCC)=O)c(n2)c3ccccc3
InChi:InChI=1S/C19H17ClN2O2S/c1-3-24-18(23)17-16(13-7-5-4-6-8-13)22-19(25-17)21-14-10-9-12(2)15(20)11-14/h4-11H,3H2,1-2H3,(H,21,22)
Definition date:2014-10-17
Last modified:2015-10-30
Release date:2015-11-04
Identifier:ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
4SD
4SD
Name:3-hydroxypentanedinitrile
Formula:C5 H6 N2 O
SMILES:C(CC#N)(CC#N)O
InChi:InChI=1S/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H2
Definition date:2015-05-21
Last modified:2015-10-30
Release date:2015-11-04
Identifier:3-hydroxypentanedinitrile
4ZB
4ZB
Name:(3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide
Formula:C20 H26 N8 O
SMILES:c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(C(=O)N)(C4)C
InChi:InChI=1S/C20H26N8O/c1-12(2)28-13(3)24-14-10-23-17(9-15(14)28)25-16-5-7-22-19(26-16)27-8-6-20(4,11-27)18(21)29/h5,7,9-10,12H,6,8,11H2,1-4H3,(H2,21,29)(H,22,23,25,26)/t20-/m1/s1
Definition date:2015-07-01
Last modified:2015-10-30
Release date:2015-10-28
Identifier:(3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide
520
520
Name:4'-(4-aminobenzoyl)biphenyl-4-sulfonamide
Formula:C19 H16 N2 O3 S
SMILES:c1c(ccc(c1)N)C(c2ccc(cc2)c3ccc(S(=O)(=O)N)cc3)=O
InChi:InChI=1S/C19H16N2O3S/c20-17-9-5-16(6-10-17)19(22)15-3-1-13(2-4-15)14-7-11-18(12-8-14)25(21,23)24/h1-12H,20H2,(H2,21,23,24)
Definition date:2015-07-15
Last modified:2015-10-30
Release date:2015-11-04
Identifier:4'-(4-aminobenzoyl)biphenyl-4-sulfonamide
4KU
4KU
Name:2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}
Formula:C16 H20 N2 O6 S4
SMILES:OS(=O)(c1c(ccc(c1)NCS)CCc2ccc(NCS)cc2S(=O)(O)=O)=O
InChi:InChI=1S/C16H20N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h3-8,17-18,25-26H,1-2,9-10H2,(H,19,20,21)(H,22,23,24)
Definition date:2015-04-01
Last modified:2015-10-30
Release date:2015-11-04
Identifier:2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}
5KZ
5KZ
Name:(1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol
Formula:C19 H32 N2 O14 S2
SMILES:C1(OC(C(C(C1OC(C)=O)OC(=O)C)OC(=O)C)COC(=O)C)S(=O)(=O)NCCCCCOS(=O)(=O)N
InChi:InChI=1S/C19H32N2O14S2/c1-11(22)30-10-15-16(32-12(2)23)17(33-13(3)24)18(34-14(4)25)19(35-15)36(26,27)21-8-6-5-7-9-31-37(20,28)29/h15-19,21H,5-10H2,1-4H3,(H2,20,28,29)/t15-,16-,17-,18-,19+/m1/s1
Definition date:2015-10-15
Last modified:2015-10-23
Release date:2015-10-28
Identifier:(1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol
5L0
5L0
Name:1-[1-(imidazo[1,2-a]pyridin-5-yl)-7-(morpholin-4-yl)indolizin-3-yl]ethanone
Formula:C21 H20 N4 O2
SMILES:C1COCCN1c2ccn3c(c2)c(cc3C(=O)C)c5n4ccnc4ccc5
InChi:InChI=1S/C21H20N4O2/c1-15(26)19-14-17(18-3-2-4-21-22-6-8-25(18)21)20-13-16(5-7-24(19)20)23-9-11-27-12-10-23/h2-8,13-14H,9-12H2,1H3
Definition date:2015-10-15
Last modified:2015-10-23
Release date:2015-10-28
Identifier:1-[1-(imidazo[1,2-a]pyridin-5-yl)-7-(morpholin-4-yl)indolizin-3-yl]ethanone
O95
O95
Name:{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
Formula:C17 H17 F3 N4 O3 S
SMILES:FC(F)(F)c1cc2nc(sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4
InChi:InChI=1S/C17H17F3N4O3S/c1-8-9(17(18,19)20)6-10-13(12(8)23-26)28-15(22-10)14-21-11(7-27-14)16(25)24-4-2-3-5-24/h6,11,23,26H,2-5,7H2,1H3/t11-/m0/s1
Definition date:2014-04-04
Last modified:2015-10-23
Release date:2015-10-28
Identifier:{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
TEG
TEG
Name:[2-(2-hydroxyethoxy)ethoxy]acetic acid
Formula:C6 H12 O5
SMILES:C(=O)(O)COCCOCCO
InChi:InChI=1S/C6H12O5/c7-1-2-10-3-4-11-5-6(8)9/h7H,1-5H2,(H,8,9)
Definition date:2015-08-25
Last modified:2015-10-23
Release date:2015-10-28
Identifier:[2-(2-hydroxyethoxy)ethoxy]acetic acid
UO1
UO1
Name:N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide
Formula:C19 H18 N2 O3
SMILES:CC(=O)n1c3c(c(c1)N(c2cc(ccc2C)O)C(C)=O)cccc3
InChi:InChI=1S/C19H18N2O3/c1-12-8-9-15(24)10-18(12)21(14(3)23)19-11-20(13(2)22)17-7-5-4-6-16(17)19/h4-11,24H,1-3H3
Definition date:2015-10-12
Last modified:2015-10-23
Release date:2015-10-28
Identifier:N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide

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