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9ES
9ES
Name:N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide
Formula:C29 H36 Cl2 N8 O4
SMILES:C1N(CCN(C1)c4ccc(Nc2ncnc(c2)N(C)C(Nc3c(c(OC)cc(c3Cl)OC)Cl)=O)c(NC(=O)CC)c4)CC
InChi:InChI=1S/C29H36Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h8-9,14-17H,6-7,10-13H2,1-5H3,(H,35,40)(H,36,41)(H,32,33,34)
Definition date:2017-05-01
Last modified:2024-09-27
Release date:2017-05-24
Identifier:N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide
32L
32L
Name:ethyl (3S,4S)-4-amino-3-hydroxy-6-methylheptanoate
Formula:C10 H21 N O3
SMILES:O=C(OCC)CC(O)C(N)CC(C)C
InChi:InChI=1S/C10H21NO3/c1-4-14-10(13)6-9(12)8(11)5-7(2)3/h7-9,12H,4-6,11H2,1-3H3/t8-,9-/m0/s1
Definition date:2014-05-27
Last modified:2024-09-27
Release date:2014-06-04
Identifier:ethyl (3S,4S)-4-amino-3-hydroxy-6-methylheptanoate
9EV
9EV
Name:6-[(2R)-2-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-5-oxo-1,3-oxazolidin-3-yl]-L-norleucine
Formula:C16 H24 N3 O9 P
SMILES:C2(c1c(c(C)ncc1COP(=O)(O)O)O)N(CC(O2)=O)CCCCC(C(O)=O)N
InChi:InChI=1S/C16H24N3O9P/c1-9-14(21)13(10(6-18-9)8-27-29(24,25)26)15-19(7-12(20)28-15)5-3-2-4-11(17)16(22)23/h6,11,15,21H,2-5,7-8,17H2,1H3,(H,22,23)(H2,24,25,26)/t11-,15+/m0/s1
Definition date:2017-05-03
Last modified:2024-09-27
Release date:2017-05-17
Identifier:6-[(2R)-2-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-5-oxo-1,3-oxazolidin-3-yl]-L-norleucine
9FB
9FB
Name:(1~{S},2~{R})-2-azanylcyclopentane-1-carboxylic acid
Formula:C6 H11 N O2
SMILES:N[CH]1CCC[CH]1C(O)=O
InChi:InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5+/m0/s1
Definition date:2017-05-16
Last modified:2024-09-27
Release date:2020-10-28
Identifier:(1~{S},2~{R})-2-azanylcyclopentane-1-carboxylic acid
339
339
Name:(S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE
Formula:C29 H45 Br N10 O5 S
SMILES:O=C(c1nccs1)C(NC(=O)C(NC(=O)C(NC(=O)NC(c2ccc(Br)cc2)C)CCCNC(=O)N)C(C)C)CCCNC(N)N
InChi:InChI=1S/C29H45BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22,27,35H,4-7,12-13,31-32H2,1-3H3,(H,38,43)(H,40,42)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1
Definition date:2005-05-25
Last modified:2024-09-27
Identifier:2-[N~2~-{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}-N~5~-carbamoyl-L-ornithyl-L-valyl-N~5~-(diaminomethyl)-L-ornithyl]-1,3-thiazole
9FM
9FM
Name:N-{2-[2-(hexyloxy)ethoxy]ethyl}-N~2~-methyl-N~2~-{[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl}glycinamide
Formula:C20 H33 N5 O6 S
SMILES:c1(ccc(c2nonc12)S(=O)(N(C)CC(=O)NCCOCCOCCCCCC)=O)NC
InChi:InChI=1S/C20H33N5O6S/c1-4-5-6-7-11-29-13-14-30-12-10-22-18(26)15-25(3)32(27,28)17-9-8-16(21-2)19-20(17)24-31-23-19/h8-9,21H,4-7,10-15H2,1-3H3,(H,22,26)
Definition date:2017-05-05
Last modified:2024-09-27
Release date:2017-06-14
Identifier:N-{2-[2-(hexyloxy)ethoxy]ethyl}-N~2~-methyl-N~2~-{[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl}glycinamide
33L
33L
Name:N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide
Formula:C18 H21 N3 O2
SMILES:O=C(NCCN)C(NC(=O)c1ccccc1)Cc2ccccc2
InChi:InChI=1S/C18H21N3O2/c19-11-12-20-18(23)16(13-14-7-3-1-4-8-14)21-17(22)15-9-5-2-6-10-15/h1-10,16H,11-13,19H2,(H,20,23)(H,21,22)/t16-/m0/s1
Synonyms:Nalpha-benzoyl-N-[(2Z)-2-iminoethyl]-L-phenylalaninamide, bound form
Definition date:2014-06-10
Last modified:2024-09-27
Release date:2015-08-05
Identifier:N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide
9FZ
9FZ
Name:(2~{S})-2-azanyl-5-(4-methyl-1,2,3-triazol-1-yl)pentanoic acid
Formula:C8 H14 N4 O2
SMILES:Cc1cn(CCC[CH](N)C(O)=O)nn1
InChi:InChI=1S/C8H14N4O2/c1-6-5-12(11-10-6)4-2-3-7(9)8(13)14/h5,7H,2-4,9H2,1H3,(H,13,14)/t7-/m0/s1
Definition date:2017-05-17
Last modified:2024-09-27
Release date:2017-08-30
Identifier:(2~{S})-2-azanyl-5-(4-methyl-1,2,3-triazol-1-yl)pentanoic acid
9G2
9G2
Name:(2~{S})-2-azanyl-5-(4-ethyl-1,2,3-triazol-1-yl)pentanoic acid
Formula:C9 H16 N4 O2
SMILES:CCc1cn(CCC[CH](N)C(O)=O)nn1
InChi:InChI=1S/C9H16N4O2/c1-2-7-6-13(12-11-7)5-3-4-8(10)9(14)15/h6,8H,2-5,10H2,1H3,(H,14,15)/t8-/m0/s1
Definition date:2017-05-17
Last modified:2024-09-27
Release date:2017-08-30
Identifier:(2~{S})-2-azanyl-5-(4-ethyl-1,2,3-triazol-1-yl)pentanoic acid
33S
33S
Name:3-iodo-L-phenylalanine
Formula:C9 H10 I N O2
SMILES:Ic1cc(ccc1)CC(C(=O)O)N
InChi:InChI=1S/C9H10INO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
Definition date:2014-06-13
Last modified:2024-09-27
Release date:2014-11-12
Identifier:3-iodo-L-phenylalanine
33X
33X
Name:N-methyl-D-alanine
Formula:C4 H9 N O2
SMILES:O=C(O)C(NC)C
InChi:InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1
Definition date:2014-06-16
Last modified:2024-09-27
Release date:2014-11-12
Identifier:N-methyl-D-alanine
9GE
9GE
Name:(~{E})-13-methyltetradec-2-enoic acid
Formula:C15 H28 O2
SMILES:CC(C)CCCCCCCCCC=CC(O)=O
InChi:InChI=1S/C15H28O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h11,13-14H,3-10,12H2,1-2H3,(H,16,17)/b13-11+
Definition date:2017-05-18
Last modified:2024-09-27
Release date:2017-11-15
Identifier:(~{E})-13-methyltetradec-2-enoic acid
9GI
9GI
Name:benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)
Formula:C33 H51 N5 O7
SMILES:CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NN(CC1CCNC1=O)C(=O)CC
InChi:InChI=1S/C33H51N5O7/c1-6-27(39)38(20-25-17-18-34-29(25)40)37-30(41)26(19-23-13-9-7-10-14-23)35-31(42)28(22(2)45-33(3,4)5)36-32(43)44-21-24-15-11-8-12-16-24/h8,11-12,15-16,22-23,25-26,28H,6-7,9-10,13-14,17-21H2,1-5H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t22-,25+,26+,28+/m1/s1
Definition date:2021-10-13
Last modified:2024-09-27
Release date:2023-04-12
Identifier:benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)
34E
34E
Name:(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
Formula:C13 H27 N3 O3
SMILES:O=C(O)C(NC)C(C)CN1CCN(CCOC)CC1
InChi:InChI=1S/C13H27N3O3/c1-11(12(14-2)13(17)18)10-16-6-4-15(5-7-16)8-9-19-3/h11-12,14H,4-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
Definition date:2014-06-16
Last modified:2024-09-27
Release date:2014-11-12
Identifier:(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
9GU
9GU
Name:(1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone
Formula:C14 H14 F3 N5 O
SMILES:C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F)F)cc3
InChi:InChI=1S/C14H14F3N5O/c15-14(16,17)11-1-3-12(4-2-11)20-7-9-21(10-8-20)13(23)22-6-5-18-19-22/h1-6H,7-10H2
Definition date:2018-04-20
Last modified:2024-09-27
Release date:2018-11-21
Identifier:(1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone
34H
34H
Name:(2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID
Formula:C9 H10 O4
SMILES:O=C(O)C(O)Cc1ccc(O)cc1
InChi:InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1
Definition date:2010-07-21
Last modified:2024-09-27
Identifier:(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
9HA
9HA
Name:benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
Formula:C30 H47 N5 O7
SMILES:CC(=O)N(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC1CCCCC1
InChi:InChI=1S/C30H47N5O7/c1-20(42-30(3,4)5)26(33-29(40)41-19-23-14-10-7-11-15-23)28(39)32-24(18-22-12-8-6-9-13-22)27(38)34-35(21(2)36)17-16-25(31)37/h7,10-11,14-15,20,22,24,26H,6,8-9,12-13,16-19H2,1-5H3,(H2,31,37)(H,32,39)(H,33,40)(H,34,38)/t20-,24+,26+/m1/s1
Definition date:2021-10-13
Last modified:2024-09-27
Release date:2023-04-12
Identifier:benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
9HB
9HB
Name:Dimethyl fumarate
Formula:C6 H10 O4
SMILES:COC(=O)CCC(=O)OC
InChi:InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
Definition date:2017-05-19
Last modified:2024-09-27
Release date:2018-05-30
Identifier:dimethyl butanedioate
9HC
9HC
Name:[4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate
Formula:C16 H15 Br N O6 P
SMILES:Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O
InChi:InChI=1S/C16H17BrNO6P/c1-10-16(20)14(12(8-18-10)9-24-25(21,22)23)6-7-15(19)11-2-4-13(17)5-3-11/h2-5,8,20H,6-7,9H2,1H3,(H2,21,22,23)/p-2
Definition date:2015-12-17
Last modified:2024-09-27
Release date:2016-03-02
Identifier:[4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate
9HY
9HY
Name:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide
Formula:C27 H24 N4 O5
SMILES:CC(=O)N(C)c1c4ccc(C#N)cc4c(C)c(c1)Oc2c(cccc2)OCCN3C(NC(C=C3)=O)=O
InChi:InChI=1S/C27H24N4O5/c1-17-21-14-19(16-28)8-9-20(21)22(30(3)18(2)32)15-25(17)36-24-7-5-4-6-23(24)35-13-12-31-11-10-26(33)29-27(31)34/h4-11,14-15H,12-13H2,1-3H3,(H,29,33,34)
Definition date:2017-05-12
Last modified:2024-09-27
Release date:2017-08-23
Identifier:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide
35J
35J
Name:N-(pyridin-3-ylmethyl)thioformamide
Formula:C7 H8 N2 S
SMILES:S=CNCc1cccnc1
InChi:InChI=1S/C7H8N2S/c10-6-9-5-7-2-1-3-8-4-7/h1-4,6H,5H2,(H,9,10)
Definition date:2014-06-19
Last modified:2024-09-27
Release date:2015-09-30
Identifier:N-(pyridin-3-ylmethyl)thioformamide
35P
35P
Name:(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid
Formula:C16 H20 N2 O5 S
SMILES:c1c(cccc1)OCC(=O)NC(C2NC(C(S2)(C)C)C(O)=O)C=O
InChi:InChI=1S/C16H20N2O5S/c1-16(2)13(15(21)22)18-14(24-16)11(8-19)17-12(20)9-23-10-6-4-3-5-7-10/h3-8,11,13-14,18H,9H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1
Synonyms:OPEN FORM - PENICILLIN V
Definition date:2014-06-19
Last modified:2024-09-27
Release date:2014-07-08
Identifier:(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid
35V
35V
Name:4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
Formula:C19 H25 N O5 S
SMILES:O(c1ccc(cc1OC)CCNCC(O)c2ccc(O)c(O)c2)CCS
InChi:InChI=1S/C19H25NO5S/c1-24-19-10-13(2-5-18(19)25-8-9-26)6-7-20-12-17(23)14-3-4-15(21)16(22)11-14/h2-5,10-11,17,20-23,26H,6-9,12H2,1H3/t17-/m0/s1
Definition date:2014-06-23
Last modified:2024-09-27
Release date:2014-07-23
Identifier:4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
35Z
35Z
Name:2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
Formula:C25 H25 N5 O3
SMILES:COc1cccc(c1)c2nccc(n2)c3[nH]c4c(c3)C(=O)NCC45CCN(CC5)C(=O)C=C
InChi:InChI=1S/C25H25N5O3/c1-3-21(31)30-11-8-25(9-12-30)15-27-24(32)18-14-20(28-22(18)25)19-7-10-26-23(29-19)16-5-4-6-17(13-16)33-2/h3-7,10,13-14,28H,1,8-9,11-12,15H2,2H3,(H,27,32)
Definition date:2021-06-23
Last modified:2024-09-27
Release date:2021-10-20
Identifier:2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
9IJ
9IJ
Name:2-cyano-L-phenylalanine
Formula:C10 H10 N2 O2
SMILES:NC(Cc1ccccc1C#N)C(=O)O
InChi:InChI=1S/C10H10N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1
Definition date:2021-10-18
Last modified:2024-09-27
Release date:2022-05-11
Identifier:2-cyano-L-phenylalanine

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