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E24
E24
Name:N-(2,4-dichlorobenzyl)-2-(trifluoromethyl)benzamide
Formula:C15 H10 Cl2 F3 N O
SMILES:Clc1c(ccc(c1)Cl)CNC(=O)c2c(cccc2)C(F)(F)F
InChi:InChI=1S/C15H10Cl2F3NO/c16-10-6-5-9(13(17)7-10)8-21-14(22)11-3-1-2-4-12(11)15(18,19)20/h1-7H,8H2,(H,21,22)
Definition date:2015-04-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-(2,4-dichlorobenzyl)-2-(trifluoromethyl)benzamide
4E5
4E5
Name:(3R)-3-(3-carboxy-5-hydroxyphenyl)-L-proline
Formula:C12 H13 N O5
SMILES:N1C(C(O)=O)C(CC1)c2cc(cc(c2)O)C(O)=O
InChi:InChI=1S/C12H13NO5/c14-8-4-6(3-7(5-8)11(15)16)9-1-2-13-10(9)12(17)18/h3-5,9-10,13-14H,1-2H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1
Definition date:2015-03-06
Last modified:2015-07-31
Release date:2015-08-05
Identifier:(3R)-3-(3-carboxy-5-hydroxyphenyl)-L-proline
4E7
4E7
Name:(3R,4S)-3-(3-carboxyphenyl)-4-propyl-L-proline
Formula:C15 H19 N O4
SMILES:N1C(C(C(C1)CCC)c2cc(ccc2)C(=O)O)C(O)=O
InChi:InChI=1S/C15H19NO4/c1-2-4-11-8-16-13(15(19)20)12(11)9-5-3-6-10(7-9)14(17)18/h3,5-7,11-13,16H,2,4,8H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13+/m1/s1
Definition date:2015-03-06
Last modified:2015-07-31
Release date:2015-08-05
Identifier:(3R,4S)-3-(3-carboxyphenyl)-4-propyl-L-proline
4F4
4F4
Name:N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}thiophene-2-carboxamide
Formula:C24 H19 N5 O2 S2
SMILES:c2(ccc(NC(=O)c1cccs1)cc2)N(C(=O)Cn4c3c(cccc3)nn4)Cc5cscc5
InChi:InChI=1S/C24H19N5O2S2/c30-23(15-29-21-5-2-1-4-20(21)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)25-24(31)22-6-3-12-33-22/h1-13,16H,14-15H2,(H,25,31)
Definition date:2015-03-15
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}thiophene-2-carboxamide
4F5
4F5
Name:N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
Formula:C26 H28 N6 O3 S
SMILES:CC(Nc4ccc(N(C(c1cscc1)C(NC(C)(C)C)=O)C(=O)Cn2nnc3c2cccc3)cc4)=O
InChi:InChI=1S/C26H28N6O3S/c1-17(33)27-19-9-11-20(12-10-19)32(23(34)15-31-22-8-6-5-7-21(22)29-30-31)24(18-13-14-36-16-18)25(35)28-26(2,3)4/h5-14,16,24H,15H2,1-4H3,(H,27,33)(H,28,35)/t24-/m1/s1
Definition date:2015-03-15
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
4OB
4OB
Name:N-hydroxy-N'-phenyl-3-(trifluoromethyl)benzenecarboximidamide
Formula:C14 H11 F3 N2 O
SMILES:FC(c1cccc(c1)/C(NO)=Nc2ccccc2)(F)F
InChi:InChI=1S/C14H11F3N2O/c15-14(16,17)11-6-4-5-10(9-11)13(19-20)18-12-7-2-1-3-8-12/h1-9,20H,(H,18,19)
Definition date:2015-04-27
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-hydroxy-N'-phenyl-3-(trifluoromethyl)benzenecarboximidamide
4OD
4OD
Name:N'-(3-bromophenyl)-4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
Formula:C14 H9 Br F4 N2 O
SMILES:FC(c1c(ccc(c1)/C(NO)=Nc2cc(Br)ccc2)F)(F)F
InChi:InChI=1S/C14H9BrF4N2O/c15-9-2-1-3-10(7-9)20-13(21-22)8-4-5-12(16)11(6-8)14(17,18)19/h1-7,22H,(H,20,21)
Definition date:2015-04-27
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N'-(3-bromophenyl)-4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
4OE
4OE
Name:5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole
Formula:C16 H9 F5 N2
SMILES:FC(c1c(ccc(c1)c2cnnc2c3ccc(F)cc3)F)(F)F
InChi:InChI=1S/C16H9F5N2/c17-11-4-1-9(2-5-11)15-12(8-22-23-15)10-3-6-14(18)13(7-10)16(19,20)21/h1-8H,(H,22,23)
Definition date:2015-04-27
Last modified:2015-07-31
Release date:2015-08-05
Identifier:5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole
4OL
4OL
Name:N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]
Formula:C34 H38 N8 O12
SMILES:C(=O)(C=1N(C(C=CC=1)=O)O)NCCCN(C(C2=CC=CC(=O)N2O)=O)CCCCN(C(=O)C=3N(C(C=CC=3)=O)O)CCCNC(=O)C4=CC=CC(N4O)=O
InChi:InChI=1S/C34H38N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-16,51-54H,1-2,7-8,17-22H2,(H,35,47)(H,36,48)
Definition date:2015-04-28
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]
4OZ
4OZ
Name:methyl N-(2,3-dihydroxybenzoyl)-O-formyl-L-serinate
Formula:C12 H13 N O7
SMILES:COC(C(COC=O)NC(c1c(c(ccc1)O)O)=O)=O
InChi:InChI=1S/C12H13NO7/c1-19-12(18)8(5-20-6-14)13-11(17)7-3-2-4-9(15)10(7)16/h2-4,6,8,15-16H,5H2,1H3,(H,13,17)/t8-/m0/s1
Definition date:2015-04-29
Last modified:2015-07-31
Release date:2015-08-05
Identifier:methyl N-(2,3-dihydroxybenzoyl)-O-formyl-L-serinate
4PV
4PV
Name:2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
Formula:C18 H18 F2 N4
SMILES:C1CN(CCN1C)C=4c2c(ccc(F)c2)Nc3ccc(F)cc3N=4
InChi:InChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,21H,6-9H2,1H3
Definition date:2015-05-04
Last modified:2015-07-31
Release date:2015-08-05
Identifier:2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
4QA
4QA
Name:4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Formula:C29 H37 F N4 O2
SMILES:C24(CCN(Cc1cc(ccc1)OC(C)C)CC2)C(NC3CCCCC3)=NC(N4c5cccc(c5)F)=O
InChi:InChI=1S/C29H37FN4O2/c1-21(2)36-26-13-6-8-22(18-26)20-33-16-14-29(15-17-33)27(31-24-10-4-3-5-11-24)32-28(35)34(29)25-12-7-9-23(30)19-25/h6-9,12-13,18-19,21,24H,3-5,10-11,14-17,20H2,1-2H3,(H,31,32,35)
Definition date:2015-05-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
4QD
4QD
Name:8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Formula:C29 H38 F N5 O2
SMILES:C23(CCN(Cc1cc(ccc1)OC(C)CN)CC2)N(C(N=C3NC4CCCCC4)=O)c5cccc(c5)F
InChi:InChI=1S/C29H38FN5O2/c1-21(19-31)37-26-12-5-7-22(17-26)20-34-15-13-29(14-16-34)27(32-24-9-3-2-4-10-24)33-28(36)35(29)25-11-6-8-23(30)18-25/h5-8,11-12,17-18,21,24H,2-4,9-10,13-16,19-20,31H2,1H3,(H,32,33,36)/t21-/m0/s1
Definition date:2015-05-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
4QF
4QF
Name:(5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Formula:C27 H33 F N4 O
SMILES:C1CN(C(C)CC13C(NC2CCCCC2)=NC(N3c4cccc(c4)F)=O)Cc5ccccc5
InChi:InChI=1S/C27H33FN4O/c1-20-18-27(15-16-31(20)19-21-9-4-2-5-10-21)25(29-23-12-6-3-7-13-23)30-26(33)32(27)24-14-8-11-22(28)17-24/h2,4-5,8-11,14,17,20,23H,3,6-7,12-13,15-16,18-19H2,1H3,(H,29,30,33)/t20-,27+/m0/s1
Definition date:2015-05-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:(5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
IXV
IXV
Name:N-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-3-carboxamide
Formula:C27 H25 N3 O2 S
SMILES:O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CCNc4ccccc4
InChi:InChI=1S/C27H25N3O2S/c31-24(16-17-28-22-14-8-3-9-15-22)30-27-25(23(19-33-27)21-12-6-2-7-13-21)26(32)29-18-20-10-4-1-5-11-20/h1-15,19,28H,16-18H2,(H,29,32)(H,30,31)
Definition date:2014-09-29
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-3-carboxamide
IXY
IXY
Name:N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:C28 H30 N4 O2 S
SMILES:O=C(c1c4c(sc1NC(=O)CNCCc3c2ccccc2nc3)CCCC4)NCc5ccccc5
InChi:InChI=1S/C28H30N4O2S/c33-25(18-29-15-14-20-17-30-23-12-6-4-10-21(20)23)32-28-26(22-11-5-7-13-24(22)35-28)27(34)31-16-19-8-2-1-3-9-19/h1-4,6,8-10,12,17,29-30H,5,7,11,13-16,18H2,(H,31,34)(H,32,33)
Definition date:2014-09-29
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
IXZ
IXZ
Name:N-benzyl-2-[(N-benzylglycyl)amino]-4-phenylthiophene-3-carboxamide
Formula:C27 H25 N3 O2 S
SMILES:O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CNCc4ccccc4
InChi:InChI=1S/C27H25N3O2S/c31-24(18-28-16-20-10-4-1-5-11-20)30-27-25(23(19-33-27)22-14-8-3-9-15-22)26(32)29-17-21-12-6-2-7-13-21/h1-15,19,28H,16-18H2,(H,29,32)(H,30,31)
Definition date:2014-09-25
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-benzyl-2-[(N-benzylglycyl)amino]-4-phenylthiophene-3-carboxamide
PUS
PUS
Name:(E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine
Formula:C12 H17 N4 O9 P
SMILES:N(/C(CONC(N)=O)C(O)=O)=Cc1c(c(ncc1COP(O)(=O)O)C)O
InChi:InChI=1S/C12H17N4O9P/c1-6-10(17)8(7(2-14-6)4-25-26(21,22)23)3-15-9(11(18)19)5-24-16-12(13)20/h2-3,9,17H,4-5H2,1H3,(H,18,19)(H3,13,16,20)(H2,21,22,23)/b15-3+/t9-/m0/s1
Definition date:2015-03-18
Last modified:2015-07-24
Release date:2015-07-29
Identifier:(E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine
5NN
5NN
Name:5-AMINO-3-PHENYL-1,2-DIHYDROISOQUINOLIN-1-ONE
Formula:C15 H12 N2 O
SMILES:O=C2c3cccc(c3C=C(c1ccccc1)N2)N
InChi:InChI=1S/C15H12N2O/c16-13-8-4-7-11-12(13)9-14(17-15(11)18)10-5-2-1-3-6-10/h1-9H,16H2,(H,17,18)
Definition date:2014-08-08
Last modified:2015-07-24
Release date:2015-07-29
Identifier:5-amino-3-phenylisoquinolin-1(2H)-one
SS9
SS9
Name:5-[(3-aminopropyl)amino]pentane-1-thiol
Formula:C8 H20 N2 S
SMILES:C(N)CCNCCCCCS
InChi:InChI=1S/C8H20N2S/c9-5-4-7-10-6-2-1-3-8-11/h10-11H,1-9H2
Definition date:2015-05-18
Last modified:2015-07-24
Release date:2015-07-29
Identifier:5-[(3-aminopropyl)amino]pentane-1-thiol
U1T
U1T
Name:5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
Formula:C21 H22 N2 O
SMILES:O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCCC3)C
InChi:InChI=1S/C21H22N2O/c1-15-5-4-6-18-19(15)13-20(22-21(18)24)17-9-7-16(8-10-17)14-23-11-2-3-12-23/h4-10,13H,2-3,11-12,14H2,1H3,(H,22,24)
Definition date:2014-08-08
Last modified:2015-07-24
Release date:2015-07-29
Identifier:5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
NKI
NKI
Name:(2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one
Formula:C14 H11 Cl N2 O
SMILES:Clc1ccc(cc1)[CH]2NC(=O)c3ccccc3N2
InChi:InChI=1S/C14H11ClN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8,13,16H,(H,17,18)/t13-/m0/s1
Definition date:2015-03-05
Last modified:2015-07-24
Release date:2015-07-29
Identifier:(2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one
Y52
Y52
Name:methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate
Formula:C20 H19 N O4 S2
SMILES:O=C(OC)C(=COC)c1ccccc1CSc2nc3cc(OC)ccc3s2
InChi:InChI=1S/C20H19NO4S2/c1-23-11-16(19(22)25-3)15-7-5-4-6-13(15)12-26-20-21-17-10-14(24-2)8-9-18(17)27-20/h4-11H,12H2,1-3H3/b16-11+
Definition date:2014-07-21
Last modified:2015-07-24
Release date:2015-07-29
Identifier:methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate
XS6
XS6
Name:6-[(3-aminopropyl)amino]-N-hydroxyhexanamide
Formula:C9 H21 N3 O2
SMILES:C(CCNCCCCCC(NO)=O)N
InChi:InChI=1S/C9H21N3O2/c10-6-4-8-11-7-3-1-2-5-9(13)12-14/h11,14H,1-8,10H2,(H,12,13)
Definition date:2015-05-19
Last modified:2015-07-24
Release date:2015-07-29
Identifier:6-[(3-aminopropyl)amino]-N-hydroxyhexanamide
5XA
5XA
Name:5-amino-N-hydroxypentanamide
Formula:C5 H12 N2 O2
SMILES:ONC(=O)CCCCN
InChi:InChI=1S/C5H12N2O2/c6-4-2-1-3-5(8)7-9/h9H,1-4,6H2,(H,7,8)
Definition date:2015-05-19
Last modified:2015-07-24
Release date:2015-07-29
Identifier:5-amino-N-hydroxypentanamide

223532

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