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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
4SN
4SN
Name:(6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol
Formula:C19 H32 N2 O14 S2
SMILES:C1(OC(C(C(C1OC(C)=O)OC(=O)C)OC(C)=O)COC(C)=O)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-/m0/s1
Definition date:2015-05-21
Last modified:2015-07-31
Release date:2015-08-05
Identifier:(6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol
4TX
4TX
Name:5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
Formula:C15 H22 O3
SMILES:c1c(OCCCC(C(=O)O)(C)C)c(ccc1C)C
InChi:InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
Definition date:2015-05-27
Last modified:2015-07-31
Release date:2015-08-05
Identifier:5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
4VC
4VC
Name:1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea
Formula:C13 H12 Cl N3 O
SMILES:c1(Cl)ccccc1NC(NCc2cnccc2)=O
InChi:InChI=1S/C13H12ClN3O/c14-11-5-1-2-6-12(11)17-13(18)16-9-10-4-3-7-15-8-10/h1-8H,9H2,(H2,16,17,18)
Definition date:2015-06-05
Last modified:2015-07-31
Release date:2015-08-05
Identifier:1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea
4VE
4VE
Name:N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
Formula:C24 H20 F N5 O2
SMILES:CC(Nc1oc2c(n1)cc(cc2)F)c5ccc(C)c(NC(=O)c4n3c(cccc3)nc4)c5
InChi:InChI=1S/C24H20FN5O2/c1-14-6-7-16(15(2)27-24-29-19-12-17(25)8-9-21(19)32-24)11-18(14)28-23(31)20-13-26-22-5-3-4-10-30(20)22/h3-13,15H,1-2H3,(H,27,29)(H,28,31)/t15-/m0/s1
Definition date:2015-06-05
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
4WA
4WA
Name:4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide
Formula:C12 H12 N4 O2 S
SMILES:O=S(=O)(N)c1ccc(cc1)N=Nc2ccc(N)cc2
InChi:InChI=1S/C12H12N4O2S/c13-9-1-3-10(4-2-9)15-16-11-5-7-12(8-6-11)19(14,17)18/h1-8H,13H2,(H2,14,17,18)/b16-15+
Definition date:2015-06-11
Last modified:2015-07-31
Release date:2015-08-05
Identifier:4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide
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
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
SGW
SGW
Name:3-(4-chlorophenyl)-5-methoxyisoquinolin-1(2H)-one
Formula:C16 H12 Cl N O2
SMILES:Clc3ccc(C2=Cc1c(cccc1OC)C(=O)N2)cc3
InChi:InChI=1S/C16H12ClNO2/c1-20-15-4-2-3-12-13(15)9-14(18-16(12)19)10-5-7-11(17)8-6-10/h2-9H,1H3,(H,18,19)
Definition date:2014-08-08
Last modified:2015-07-24
Release date:2015-07-29
Identifier:3-(4-chlorophenyl)-5-methoxyisoquinolin-1(2H)-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
423
423
Name:(1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)methyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)methyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid
Formula:C48 H75 N13 O27
SMILES:O=C(O)C1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)OCc2nnn(c2)CCN(CCn3nnc(c3)COC4(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C4)C(=O)O)CCn5nnc(c5)COC6(OC(C(NC(=O)C)C(O)C6)C(O)C(O)CO)C(=O)O
InChi:InChI=1S/C48H75N13O27/c1-22(65)49-34-28(68)10-46(43(77)78,86-40(34)37(74)31(71)16-62)83-19-25-13-59(55-52-25)7-4-58(5-8-60-14-26(53-56-60)20-84-47(44(79)80)11-29(69)35(50-23(2)66)41(87-47)38(75)32(72)17-63)6-9-61-15-27(54-57-61)21-85-48(45(81)82)12-30(70)36(51-24(3)67)42(88-48)39(76)33(73)18-64/h13-15,28-42,62-64,68-76H,4-12,16-21H2,1-3H3,(H,49,65)(H,50,66)(H,51,67)(H,77,78)(H,79,80)(H,81,82)/t28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,46+,47+,48+/m0/s1
Definition date:2015-01-19
Last modified:2015-07-24
Release date:2015-07-29
Identifier:(1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)methyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)methyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid
425
425
Name:2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)ethyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid
Formula:C51 H81 N13 O27
SMILES:O=C(O)C1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)OCCc2nnn(c2)CCN(CCn3nnc(c3)CCOC4(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C4)C(=O)O)CCn5nnc(c5)CCOC6(OC(C(NC(=O)C)C(O)C6)C(O)C(O)CO)C(=O)O
InChi:InChI=1S/C51H81N13O27/c1-25(68)52-37-31(71)16-49(46(80)81,89-43(37)40(77)34(74)22-65)86-13-4-28-19-62(58-55-28)10-7-61(8-11-63-20-29(56-59-63)5-14-87-50(47(82)83)17-32(72)38(53-26(2)69)44(90-50)41(78)35(75)23-66)9-12-64-21-30(57-60-64)6-15-88-51(48(84)85)18-33(73)39(54-27(3)70)45(91-51)42(79)36(76)24-67/h19-21,31-45,65-67,71-79H,4-18,22-24H2,1-3H3,(H,52,68)(H,53,69)(H,54,70)(H,80,81)(H,82,83)(H,84,85)/t31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,49+,50+,51+/m0/s1
Definition date:2015-01-19
Last modified:2015-07-24
Release date:2015-07-29
Identifier:2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)ethyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid
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
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
7XA
7XA
Name:7-amino-N-hydroxyheptanamide
Formula:C7 H16 N2 O2
SMILES:ONC(CCCCCCN)=O
InChi:InChI=1S/C7H16N2O2/c8-6-4-2-1-3-5-7(10)9-11/h11H,1-6,8H2,(H,9,10)
Definition date:2015-05-19
Last modified:2015-07-24
Release date:2015-07-29
Identifier:7-amino-N-hydroxyheptanamide
M5F
M5F
Name:1-[(2S)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione
Formula:C7 H11 F N4 O2
SMILES:FC1=CN(C(=O)NC1=O)CC(N)CN
InChi:InChI=1S/C7H11FN4O2/c8-5-3-12(2-4(10)1-9)7(14)11-6(5)13/h3-4H,1-2,9-10H2,(H,11,13,14)/t4-/m0/s1
Definition date:2014-07-18
Last modified:2015-07-24
Release date:2015-07-29
Identifier:1-[(2S)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione
3BG
3BG
Name:1-(4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(4,5-dimethoxy-2-methylphenoxy)pyrimidin-2-yl}piperazin-1-yl)ethanone
Formula:C27 H31 N7 O4
SMILES:O=C(N5CCN(c4nc(NCc2nc1ccccc1n2)cc(Oc3cc(OC)c(OC)cc3C)n4)CC5)C
InChi:InChI=1S/C27H31N7O4/c1-17-13-22(36-3)23(37-4)14-21(17)38-26-15-24(28-16-25-29-19-7-5-6-8-20(19)30-25)31-27(32-26)34-11-9-33(10-12-34)18(2)35/h5-8,13-15H,9-12,16H2,1-4H3,(H,29,30)(H,28,31,32)
Definition date:2014-07-17
Last modified:2015-07-24
Release date:2015-07-29
Identifier:1-(4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(4,5-dimethoxy-2-methylphenoxy)pyrimidin-2-yl}piperazin-1-yl)ethanone
3BJ
3BJ
Name:N-(1H-benzimidazol-2-ylmethyl)-N'-(2,4-dichlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
Formula:C21 H20 Cl2 N8 O
SMILES:Clc1ccc(c(Cl)c1)Nc2nc(nc(n2)NCc4nc3ccccc3n4)N5CCOCC5
InChi:InChI=1S/C21H20Cl2N8O/c22-13-5-6-15(14(23)11-13)27-20-28-19(29-21(30-20)31-7-9-32-10-8-31)24-12-18-25-16-3-1-2-4-17(16)26-18/h1-6,11H,7-10,12H2,(H,25,26)(H2,24,27,28,29,30)
Definition date:2014-07-17
Last modified:2015-07-24
Release date:2015-07-29
Identifier:N-(1H-benzimidazol-2-ylmethyl)-N'-(2,4-dichlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
3E0
3E0
Name:4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine
Formula:C14 H15 F N2 O2 S
SMILES:Fc3cccc(c1nc(sc1)N2CCOCC2)c3OC
InChi:InChI=1S/C14H15FN2O2S/c1-18-13-10(3-2-4-11(13)15)12-9-20-14(16-12)17-5-7-19-8-6-17/h2-4,9H,5-8H2,1H3
Definition date:2014-07-29
Last modified:2015-07-24
Release date:2015-07-29
Identifier:4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine
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
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

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