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E3A
E3A
Name:1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione
Formula:C19 H17 F N4 O4
SMILES:N4(CC3C(c1nn(cc1)c2ccc(cc2)F)C3C4)C(ON5C(CCC5=O)=O)=O
InChi:InChI=1S/C19H17FN4O4/c20-11-1-3-12(4-2-11)23-8-7-15(21-23)18-13-9-22(10-14(13)18)19(27)28-24-16(25)5-6-17(24)26/h1-4,7-8,13-14,18H,5-6,9-10H2/t13-,14+,18+
Definition date:2017-11-29
Last modified:2024-09-27
Release date:2018-03-14
Identifier:1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione
E3J
E3J
Name:~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide
Formula:C13 H18 N2 O2 S
SMILES:Sc1ccccc1C(=O)NCCN2CCOCC2
InChi:InChI=1S/C13H18N2O2S/c16-13(11-3-1-2-4-12(11)18)14-5-6-15-7-9-17-10-8-15/h1-4,18H,5-10H2,(H,14,16)
Definition date:2021-12-23
Last modified:2024-09-27
Release date:2022-11-23
Identifier:~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide
E47
E47
Name:5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde
Formula:C17 H16 N4 O3
SMILES:Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23
InChi:InChI=1S/C17H16N4O3/c22-9-12-7-11(1-2-14(12)23)13-8-18-16-15(13)17(20-10-19-16)21-3-5-24-6-4-21/h1-2,7-10,23H,3-6H2,(H,18,19,20)
Definition date:2023-06-13
Last modified:2024-09-27
Release date:2023-10-18
Identifier:5-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde
I6O
I6O
Name:1-(cyclohexylmethyl)-4-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
Formula:C20 H27 N3
SMILES:C1CC(Cn2cc(nc2C2CCCN2)c2ccccc2)CCC1
InChi:InChI=1S/C20H27N3/c1-3-8-16(9-4-1)14-23-15-19(17-10-5-2-6-11-17)22-20(23)18-12-7-13-21-18/h2,5-6,10-11,15-16,18,21H,1,3-4,7-9,12-14H2/t18-/m0/s1
Definition date:2023-07-28
Last modified:2024-09-27
Release date:2024-05-29
Identifier:1-(cyclohexylmethyl)-4-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
I6T
I6T
Name:(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
Formula:C29 H34 Cl N5 O3
SMILES:CN1CCCC1COc1nc2CN(CCc2c(n1)N1CCC(C=O)C(O)C1)c1cccc2cccc(Cl)c21
InChi:InChI=1S/C29H34ClN5O3/c1-33-12-4-7-21(33)18-38-29-31-24-15-34(25-9-3-6-19-5-2-8-23(30)27(19)25)14-11-22(24)28(32-29)35-13-10-20(17-36)26(37)16-35/h2-3,5-6,8-9,17,20-21,26,37H,4,7,10-16,18H2,1H3/t20-,21-,26-/m0/s1
Synonyms:(1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one
Definition date:2022-01-20
Last modified:2024-09-27
Release date:2022-08-03
Identifier:(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
I70
I70
Name:(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C27 H46 N6 O6
SMILES:CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(N)=O)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C
InChi:InChI=1S/C27H46N6O6/c1-25(2,3)19(31-24(39)32-26(4,5)6)23(38)33-12-14-16(27(14,7)8)17(33)22(37)30-15(18(34)20(28)35)11-13-9-10-29-21(13)36/h13-19,34H,9-12H2,1-8H3,(H2,28,35)(H,29,36)(H,30,37)(H2,31,32,39)/t13-,14-,15-,16-,17-,18+,19+/m0/s1
Definition date:2021-09-16
Last modified:2024-09-27
Release date:2022-03-09
Identifier:(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
I71
I71
Name:(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C29 H50 N6 O6
SMILES:CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(=O)NCC)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C
InChi:InChI=1S/C29H50N6O6/c1-10-30-24(39)20(36)17(13-15-11-12-31-22(15)37)32-23(38)19-18-16(29(18,8)9)14-35(19)25(40)21(27(2,3)4)33-26(41)34-28(5,6)7/h15-21,36H,10-14H2,1-9H3,(H,30,39)(H,31,37)(H,32,38)(H2,33,34,41)/t15-,16-,17-,18-,19-,20+,21+/m0/s1
Definition date:2021-09-16
Last modified:2024-09-27
Release date:2022-07-27
Identifier:(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
I7F
I7F
Name:O-hydroxy-L-serine
Formula:C3 H7 N O4
SMILES:N[CH](COO)C(O)=O
InChi:InChI=1S/C3H7NO4/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Synonyms:(2S)-2-amino-3-hydroperoxypropanoic acid
Definition date:2022-02-17
Last modified:2024-09-27
Release date:2022-10-26
Identifier:(2~{S})-2-azanyl-3-(dioxidanyl)propanoic acid
I7H
I7H
Name:(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
Formula:C31 H31 Cl F N5 O3
SMILES:Clc1cccc2cccc(c12)c1ncc2c(nc(nc2N2CCC(C=O)C(O)C2)OCC23CCCN3CCC2)c1F
InChi:InChI=1S/C31H31ClFN5O3/c32-23-8-2-6-19-5-1-7-21(25(19)23)27-26(33)28-22(15-34-27)29(37-14-9-20(17-39)24(40)16-37)36-30(35-28)41-18-31-10-3-12-38(31)13-4-11-31/h1-2,5-8,15,17,20,24,40H,3-4,9-14,16,18H2/t20-,24-/m0/s1
Synonyms:(1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one
Definition date:2022-01-20
Last modified:2024-09-27
Release date:2022-08-03
Identifier:(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
I7I
I7I
Name:[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(1~{R})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Formula:C37 H47 N9 O17 P2
SMILES:CC[CH](N1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)c7ccc(O)c(OC)c7
InChi:InChI=1S/C37H47N9O17P2/c1-5-19(18-6-7-22(47)25(10-18)59-4)46-21-9-17(3)16(2)8-20(21)44(34-28(46)35(53)43-37(54)42-34)11-23(48)29(50)24(49)12-60-64(55,56)63-65(57,58)61-13-26-30(51)31(52)36(62-26)45-15-41-27-32(38)39-14-40-33(27)45/h6-10,14-15,19,23-24,26,29-31,36,47-52H,5,11-13H2,1-4H3,(H,55,56)(H,57,58)(H2,38,39,40)(H2,42,43,53,54)/t19-,23+,24-,26+,29+,30-,31-,36-/m1/s1
Definition date:2022-02-17
Last modified:2024-09-27
Release date:2022-11-16
Identifier:[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(1~{R})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
I7X
I7X
Name:6-imidazol-1-ylhexanoic acid
Formula:C9 H14 N2 O2
SMILES:OC(=O)CCCCCn1ccnc1
InChi:InChI=1S/C9H14N2O2/c12-9(13)4-2-1-3-6-11-7-5-10-8-11/h5,7-8H,1-4,6H2,(H,12,13)
Definition date:2022-06-14
Last modified:2024-09-27
Release date:2023-06-14
Identifier:6-imidazol-1-ylhexanoic acid
I80
I80
Name:(1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C24 H30 F3 N3 O6
SMILES:CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)COc1ccc(OC(F)(F)F)cc1
InChi:InChI=1S/C24H30F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,13-14,17,19-20,31H,7-12H2,1-2H3,(H,28,33)(H,29,34)/t13-,14-,17-,19-,20-/m0/s1
Definition date:2021-10-01
Last modified:2024-09-27
Release date:2022-11-09
Identifier:(1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
I8H
I8H
Name:(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C28 H48 N6 O6
SMILES:CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C
InChi:InChI=1S/C28H48N6O6/c1-26(2,3)20(32-25(40)33-27(4,5)6)24(39)34-13-15-17(28(15,7)8)18(34)22(37)31-16(19(35)23(38)29-9)12-14-10-11-30-21(14)36/h14-20,35H,10-13H2,1-9H3,(H,29,38)(H,30,36)(H,31,37)(H2,32,33,40)/t14-,15-,16-,17-,18-,19+,20+/m0/s1
Definition date:2022-02-23
Last modified:2024-09-27
Release date:2022-04-27
Identifier:(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
I8K
I8K
Name:[4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane
Formula:C35 H55 B N O6
SMILES:C[CH](CCC(=O)N1CCC(CC1)Oc2ccc(cc2)[BH](O)O)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]34C
InChi:InChI=1S/C35H55BNO6/c1-22(4-11-32(40)37-18-14-27(15-19-37)43-26-7-5-24(6-8-26)36(41)42)28-9-10-29-33-30(13-17-35(28,29)3)34(2)16-12-25(38)20-23(34)21-31(33)39/h5-8,22-23,25,27-31,33,36,38-39,41-42H,4,9-21H2,1-3H3/t22-,23+,25-,28-,29+,30+,31+,33+,34+,35-/m1/s1
Definition date:2022-02-24
Last modified:2024-09-27
Release date:2022-05-04
Identifier:[4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane
I9A
I9A
Name:(1s,4s)-bicyclo[2.2.1]heptane
Formula:C7 H12
SMILES:C1CC2CCC1C2
InChi:InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2/t6-,7+
Definition date:2023-05-04
Last modified:2024-09-27
Release date:2024-03-13
Identifier:(1s,4s)-bicyclo[2.2.1]heptane
IAE
IAE
Name:(2S)-2-azanyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
Formula:C11 H12 F3 N O2
SMILES:N[CH](CCc1ccc(cc1)C(F)(F)F)C(O)=O
InChi:InChI=1S/C11H12F3NO2/c12-11(13,14)8-4-1-7(2-5-8)3-6-9(15)10(16)17/h1-2,4-5,9H,3,6,15H2,(H,16,17)/t9-/m0/s1
Definition date:2022-06-23
Last modified:2024-09-27
Release date:2023-07-26
Identifier:(2~{S})-2-azanyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
IAM
IAM
Name:4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE
Formula:C13 H20 N2 O2
SMILES:O=C(O)C(N)Cc1ccc(cc1)CNC(C)C
InChi:InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1
Definition date:2004-11-19
Last modified:2024-09-27
Identifier:4-{[(1-methylethyl)amino]methyl}-L-phenylalanine
IAN
IAN
Name:methyl hydrogen (R)-[(R)-methoxy(phenyl)methyl]phosphonate
Formula:C9 H13 O4 P
SMILES:O=P(O)(OC)C(OC)c1ccccc1
InChi:InChI=1S/C9H13O4P/c1-12-9(14(10,11)13-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,10,11)/t9-/m1/s1
Definition date:2011-03-29
Last modified:2024-09-27
Identifier:methyl hydrogen (R)-[(R)-methoxy(phenyl)methyl]phosphonate
IAP
IAP
Name:4-IODO-ACETAMIDO PHENYLBORONIC ACID
Formula:C8 H9 B I N O3
SMILES:ICC(=O)Nc1cc(B(O)O)ccc1
InChi:InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)
Definition date:2001-10-29
Last modified:2024-09-27
Identifier:{3-[(iodoacetyl)amino]phenyl}boronic acid
IAQ
IAQ
Name:(2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide
Formula:C24 H25 F N6 O
SMILES:O=C(C=C/CN(C)C)N(c2c(F)cc1nc(c3cncn3c1c2)Nc4ccccc4C)C
InChi:InChI=1S/C24H25FN6O/c1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b10-7-
Definition date:2011-08-09
Last modified:2024-09-27
Identifier:(2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide
IAR
IAR
Name:(2E)-5-[(diaminomethylidene)amino]-2-iminopentanoic acid
Formula:C6 H12 N4 O2
SMILES:O=C(O)C(=[N@H])CCCNC(=[N@H])N
InChi:InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)/b7-4+
Definition date:2010-07-20
Last modified:2024-09-27
Identifier:(2E)-5-carbamimidamido-2-iminopentanoic acid
IAS
IAS
Name:BETA-L-ASPARTIC ACID
Formula:C4 H7 N O4
SMILES:O=C(O)CC(N)C(=O)O
InChi:InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Synonyms:L-aspartic acid
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:L-aspartic acid
IB9
IB9
Name:Beta-tyrosine
Formula:C9 H11 N O3
SMILES:N[CH](CC(O)=O)c1ccc(O)cc1
InChi:InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
Synonyms:(3S)-3-azanyl-3-(4-hydroxyphenyl)propanoic acid
Definition date:2022-03-08
Last modified:2024-09-27
Release date:2023-01-18
Identifier:(3~{S})-3-azanyl-3-(4-hydroxyphenyl)propanoic acid
IBR
IBR
Name:(2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE
Formula:C11 H12 Br N O3
SMILES:BrCCOC(=O)Cc1c(cc(N)cc1)C=O
InChi:InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:2-bromoethyl (4-amino-2-formylphenyl)acetate
IBU
IBU
Name:2-methylpropyl hydrogen carbonate
Formula:C5 H10 O3
SMILES:O=C(O)OCC(C)C
InChi:InChI=1S/C5H10O3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H,6,7)
Definition date:2008-03-14
Last modified:2024-09-27
Identifier:2-methylpropyl hydrogen carbonate

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