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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
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)
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
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
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
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
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
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}
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
9M9
9M9
Name:7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine
Formula:C17 H17 N3 O
SMILES:NCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChi:InChI=1S/C17H17N3O/c18-10-12-2-1-3-15(8-12)21-11-13-4-5-14-6-7-17(19)20-16(14)9-13/h1-9H,10-11,18H2,(H2,19,20)
Definition date:2015-08-21
Last modified:2015-10-23
Release date:2015-10-28
Identifier:7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine
1OO
1OO
Name:N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide
Formula:C21 H11 Cl F5 N3 O3 S
SMILES:FC(F)(F)c1ccc(cc1)S(=O)(=O)Nc2ccc(F)c(c2F)C(=O)c4c3cc(Cl)cnc3nc4
InChi:InChI=1S/C21H11ClF5N3O3S/c22-11-7-13-14(9-29-20(13)28-8-11)19(31)17-15(23)5-6-16(18(17)24)30-34(32,33)12-3-1-10(2-4-12)21(25,26)27/h1-9,30H,(H,28,29)
Definition date:2013-04-11
Last modified:2015-10-23
Release date:2015-10-28
Identifier:N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide
3WJ
3WJ
Name:4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8H)-one
Formula:C13 H11 N5 O
SMILES:O=C2c1c(ncnc1N)N(C=C2)c3ccc(N)cc3
InChi:InChI=1S/C13H11N5O/c14-8-1-3-9(4-2-8)18-6-5-10(19)11-12(15)16-7-17-13(11)18/h1-7H,14H2,(H2,15,16,17)
Definition date:2014-11-26
Last modified:2015-10-23
Release date:2015-10-28
Identifier:4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8H)-one
58X
58X
Name:(2E)-3,7-dimethylocta-2,6-dienoic acid
Formula:C10 H16 O2
SMILES:CC(=[C@H]CCC(=[C@H]C(O)=O)C)C
InChi:InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+
Definition date:2015-08-26
Last modified:2015-10-23
Release date:2015-10-28
Identifier:(2E)-3,7-dimethylocta-2,6-dienoic acid
5B5
5B5
Name:(3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:C31 H45 N3 O8 S
SMILES:c4(ccc(S(=O)(N(CC(O)C(NC(OC1CCOC2OCC(C12)NCC)=O)Cc3ccccc3)CC(C)C)=O)cc4)OC
InChi:InChI=1S/C31H45N3O8S/c1-5-32-26-20-41-30-29(26)28(15-16-40-30)42-31(36)33-25(17-22-9-7-6-8-10-22)27(35)19-34(18-21(2)3)43(37,38)24-13-11-23(39-4)12-14-24/h6-14,21,25-30,32,35H,5,15-20H2,1-4H3,(H,33,36)/t25-,26-,27+,28-,29-,30-/m0/s1
Definition date:2015-08-31
Last modified:2015-10-23
Release date:2015-10-28
Identifier:(3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
5B7
5B7
Name:(3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:C30 H42 N2 O9 S
SMILES:c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2CCOC3OCC(C23)OC)=O)Cc4ccccc4)CC(C)C)=O)OC
InChi:InChI=1S/C30H42N2O9S/c1-20(2)17-32(42(35,36)23-12-10-22(37-3)11-13-23)18-25(33)24(16-21-8-6-5-7-9-21)31-30(34)41-26-14-15-39-29-28(26)27(38-4)19-40-29/h5-13,20,24-29,33H,14-19H2,1-4H3,(H,31,34)/t24-,25+,26-,27-,28+,29-/m0/s1
Definition date:2015-09-01
Last modified:2015-10-23
Release date:2015-10-28
Identifier:(3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
5BY
5BY
Name:{2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid
Formula:C28 H42 B N5 O9
SMILES:C(=O)(NC(Cc1ccccc1)C(NC(CC(C)C)B(O)O)=O)C[C@H]=[C@H]c2cn(CCOCCOCCOCC(O)=O)nn2
InChi:InChI=1S/C28H42BN5O9/c1-21(2)17-25(29(39)40)31-28(38)24(18-22-7-4-3-5-8-22)30-26(35)10-6-9-23-19-34(33-32-23)11-12-41-13-14-42-15-16-43-20-27(36)37/h3-9,19,21,24-25,39-40H,10-18,20H2,1-2H3,(H,30,35)(H,31,38)(H,36,37)/b9-6+/t24-,25-/m0/s1
Definition date:2015-09-04
Last modified:2015-10-23
Release date:2015-10-28
Identifier:{2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid
5E5
5E5
Name:3-methyl-5-(pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridine
Formula:C12 H10 N4
SMILES:c1c3c(nnc3cnc1c2cnccc2)C
InChi:InChI=1S/C12H10N4/c1-8-10-5-11(9-3-2-4-13-6-9)14-7-12(10)16-15-8/h2-7H,1H3,(H,15,16)
Definition date:2015-09-15
Last modified:2015-10-23
Release date:2015-10-28
Identifier:3-methyl-5-(pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridine
5E6
5E6
Name:(1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine
Formula:C22 H23 N7
SMILES:C1CCC(N)CC1Nc2cccc(n2)c5c4cc(c3cccnc3)ncc4nn5
InChi:InChI=1S/C22H23N7/c23-15-5-1-6-16(10-15)26-21-8-2-7-18(27-21)22-17-11-19(14-4-3-9-24-12-14)25-13-20(17)28-29-22/h2-4,7-9,11-13,15-16H,1,5-6,10,23H2,(H,26,27)(H,28,29)/t15-,16-/m0/s1
Definition date:2015-09-15
Last modified:2015-10-23
Release date:2015-10-28
Identifier:(1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine
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
P02
P02
Name:N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide
Formula:C20 H25 F N6 O2 S2
SMILES:O=S(=O)(N(CC)C)Nc3c(F)c(c1nc(sc1c2nc(ncc2)N)C(C)(C)C)ccc3
InChi:InChI=1S/C20H25FN6O2S2/c1-6-27(5)31(28,29)26-13-9-7-8-12(15(13)21)16-17(14-10-11-23-19(22)24-14)30-18(25-16)20(2,3)4/h7-11,26H,6H2,1-5H3,(H2,22,23,24)
Definition date:2013-04-11
Last modified:2015-10-23
Release date:2015-10-28
Identifier:N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide
4YV
4YV
Name:1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine
Formula:C21 H27 N7 O
SMILES:C1CN(CCC1OC)c2nc(ccn2)Nc4cc3n(cnc3cn4)C5CCCC5
InChi:InChI=1S/C21H27N7O/c1-29-16-7-10-27(11-8-16)21-22-9-6-19(26-21)25-20-12-18-17(13-23-20)24-14-28(18)15-4-2-3-5-15/h6,9,12-16H,2-5,7-8,10-11H2,1H3,(H,22,23,25,26)
Definition date:2015-06-26
Last modified:2015-10-23
Release date:2015-10-28
Identifier:1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine
4YW
4YW
Name:2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
Formula:C20 H27 N7 O2 S
SMILES:c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)S(C)(=O)=O
InChi:InChI=1S/C20H27N7O2S/c1-13(2)27-14(3)23-16-12-22-19(11-17(16)27)24-18-5-8-21-20(25-18)26-9-6-15(7-10-26)30(4,28)29/h5,8,11-13,15H,6-7,9-10H2,1-4H3,(H,21,22,24,25)
Definition date:2015-06-26
Last modified:2015-10-23
Release date:2015-10-28
Identifier:2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine

224931

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