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4HL
4HL
Name:(6E)-4-[(2S)-2-amino-2-carboxyethyl]-6-[2-(4-hydroxybenzyl)hydraziniumylidene]-3-oxocyclohexa-1,4-dien-1-olate
Formula:C16 H17 N3 O5
SMILES:O=C1C=C([O-])/C(C=C1CC(C(=O)O)N)=[NH+]/NCc2ccc(O)cc2
InChi:InChI=1S/C16H17N3O5/c17-12(16(23)24)5-10-6-13(15(22)7-14(10)21)19-18-8-9-1-3-11(20)4-2-9/h1-4,6-7,12,18,20,22H,5,8,17H2,(H,23,24)/b19-13+/t12-/m0/s1
Definition date:2006-11-30
Last modified:2024-09-27
Identifier:(6E)-4-[(2S)-2-amino-2-carboxyethyl]-6-[2-(4-hydroxybenzyl)hydraziniumylidene]-3-oxocyclohexa-1,4-dien-1-olate
4HP
4HP
Name:4-HYDROXYPHENYLACETATE
Formula:C8 H8 O3
SMILES:O=C(O)Cc1ccc(O)cc1
InChi:InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:(4-hydroxyphenyl)acetic acid
4HT
4HT
Name:4-HYDROXYTRYPTOPHAN
Formula:C11 H12 N2 O3
SMILES:O=C(O)C(N)Cc2c1c(cccc1O)nc2
InChi:InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)/t7-/m0/s1
Definition date:2004-01-20
Last modified:2024-09-27
Identifier:4-hydroxy-L-tryptophan
4I1
4I1
Name:Petroselinic acid
Formula:C18 H34 O2
SMILES:CCCCCCCCCCCC=CCCCCC(O)=O
InChi:InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
Definition date:2021-07-27
Last modified:2024-09-27
Release date:2022-07-27
Identifier:(~{Z})-octadec-6-enoic acid
4I4
4I4
Name:(5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
Formula:C20 H27 N6 O3
SMILES:O=C(N1C(C(O)=[N@H])CCC1)C3N(C(=O)CCCc2ccccc2)CC(/N=[N+]=[N@H])C3
InChi:InChI=1S/C20H26N6O3/c21-19(28)16-9-5-11-25(16)20(29)17-12-15(23-24-22)13-26(17)18(27)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-17,22H,4-5,8-13H2,(H-,21,28)/p+1/t15-,16-,17-/m0/s1
Definition date:2012-10-01
Last modified:2024-09-27
Release date:2013-03-13
Identifier:1-[(3S,5S)-5-({(2S)-2-[(Z)-hydroxy(imino)methyl]pyrrolidin-1-yl}carbonyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triaza-1,2-dien-2-ium
4I9
4I9
Name:5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate
Formula:C15 H11 Cl N2 O2
SMILES:Cc1c(Cl)cncc1OC(=O)c1cccc2[NH]ccc12
InChi:InChI=1S/C15H11ClN2O2/c1-9-12(16)7-17-8-14(9)20-15(19)11-3-2-4-13-10(11)5-6-18-13/h2-8,18H,1H3
Definition date:2021-07-08
Last modified:2024-09-27
Release date:2021-09-29
Identifier:5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate
4IC
4IC
Name:(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
Formula:C7 H8 N2 O2
SMILES:O=C(O)C/C=C/c1ncnc1
InChi:InChI=1S/C7H8N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h1-2,4-5H,3H2,(H,8,9)(H,10,11)/b2-1+
Definition date:2013-03-19
Last modified:2024-09-27
Release date:2013-07-03
Identifier:(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
4II
4II
Name:(2~{S})-2-azanyl-3-(4-azidophenyl)propanoic acid
Formula:C9 H10 N4 O2
SMILES:N[CH](Cc1ccc(cc1)N=[N+]=[N-])C(O)=O
InChi:InChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8H,5,10H2,(H,14,15)/t8-/m0/s1
Definition date:2018-08-19
Last modified:2024-09-27
Release date:2018-12-05
Identifier:(2~{S})-2-azanyl-3-(4-azidophenyl)propanoic acid
4IJ
4IJ
Name:5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate
Formula:C14 H11 Cl N2 O2
SMILES:Clc1cc(cnc1)OC(=O)c1cccc2NCCc12
InChi:InChI=1S/C14H11ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-3,6-8,17H,4-5H2
Definition date:2021-07-08
Last modified:2024-09-27
Release date:2021-09-29
Identifier:5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate
4IN
4IN
Name:4-AMINO-L-TRYPTOPHAN
Formula:C11 H13 N3 O2
SMILES:O=C(O)C(N)Cc2c1c(cccc1nc2)N
InChi:InChI=1S/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/t8-/m0/s1
Synonyms:2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID
Definition date:2003-04-15
Last modified:2024-09-27
Identifier:4-amino-L-tryptophan
4IO
4IO
Name:5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate
Formula:C20 H12 Cl N3 O6 S
SMILES:[O-][N+](=O)c1cc(ccc1)S(=O)(=O)n1ccc2cc(ccc21)C(=O)Oc1cc(Cl)cnc1
InChi:InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H
Definition date:2021-07-08
Last modified:2024-09-27
Release date:2021-09-29
Identifier:5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate
4IT
4IT
Name:N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Formula:C23 H31 N5 O4
SMILES:COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
InChi:InChI=1S/C23H31N5O4/c1-13(2)9-18(22(30)26-15(12-24)10-14-7-8-25-21(14)29)28-23(31)19-11-16-17(27-19)5-4-6-20(16)32-3/h4-6,11-15,18,24,27H,7-10H2,1-3H3,(H,25,29)(H,26,30)(H,28,31)/b24-12+/t14-,15-,18-/m0/s1
Definition date:2021-07-09
Last modified:2024-09-27
Release date:2021-09-01
Identifier:N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
4J2
4J2
Name:(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid
Formula:C13 H13 N O2
SMILES:NC(Cc1ccc2ccccc2c1)C(=O)O
InChi:InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1
Definition date:2015-09-17
Last modified:2024-09-27
Release date:2015-12-16
Identifier:(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid (non-preferred name)
4J4
4J4
Name:S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine
Formula:C18 H18 F2 N2 O3 S
SMILES:NC(C(=O)O)CSCC(=O)NCc1ccc(cc1)c2c(F)cc(cc2)F
InChi:InChI=1S/C18H18F2N2O3S/c19-13-5-6-14(15(20)7-13)12-3-1-11(2-4-12)8-22-17(23)10-26-9-16(21)18(24)25/h1-7,16H,8-10,21H2,(H,22,23)(H,24,25)/t16-/m0/s1
Definition date:2015-09-17
Last modified:2024-09-27
Release date:2016-07-27
Identifier:S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine
4J5
4J5
Name:amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium
Formula:C5 H13 N4 O2
SMILES:OC(=O)C(N)CCNC(=[N@H2+])N
InChi:InChI=1S/C5H12N4O2/c6-3(4(10)11)1-2-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1
Definition date:2015-10-08
Last modified:2024-09-27
Release date:2018-12-12
Identifier:amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium
4J6
4J6
Name:(4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Formula:C15 H26 N4 O6 S2
SMILES:CC(O)C(C=O)C2NC(C(O)=O)=C(SC1CNC(CNS(N)(=O)=O)C1)C2C
InChi:InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,17-19,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1
Synonyms:Doripenem(open form, pyrroline tautomer form 1, SP2 connection to Thio)
Definition date:2015-11-18
Last modified:2024-09-27
Release date:2015-11-25
Identifier:(4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid
4JS
4JS
Name:N-(quinolin-3-yl)propanamide
Formula:C12 H12 N2 O
SMILES:n1c2ccccc2cc(c1)NC(CC)=O
InChi:InChI=1S/C12H12N2O/c1-2-12(15)14-10-7-9-5-3-4-6-11(9)13-8-10/h3-8H,2H2,1H3,(H,14,15)
Synonyms:N-(quinolin-3-yl)prop-2-enamide, bound form
Definition date:2015-03-23
Last modified:2024-09-27
Release date:2015-08-12
Identifier:N-(quinolin-3-yl)propanamide
4KF
4KF
Name:(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
Formula:C17 H25 N O6
SMILES:c1c(OC)cc(cc1CNC(C(C(C(=O)O)C(CC)C)O)=O)OC
InChi:InChI=1S/C17H25NO6/c1-5-10(2)14(17(21)22)15(19)16(20)18-9-11-6-12(23-3)8-13(7-11)24-4/h6-8,10,14-15,19H,5,9H2,1-4H3,(H,18,20)(H,21,22)/t10-,14-,15+/m0/s1
Definition date:2015-03-27
Last modified:2024-09-27
Release date:2015-05-27
Identifier:(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
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:2024-09-27
Release date:2015-11-04
Identifier:2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}
6ZS
6ZS
Name:L-isovaline
Formula:C5 H11 N O2
SMILES:CC[C](C)(N)C(O)=O
InChi:InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m0/s1
Definition date:2016-08-02
Last modified:2024-09-27
Release date:2017-10-04
Identifier:(2~{S})-2-azanyl-2-methyl-butanoic acid
703
703
Name:5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE
Formula:C21 H20 N4 O4 S2
SMILES:[O-][N+](=O)c1cccc(c1)c4sc3cc2C(=O)N(C(=S)n2c3c4)CCCN5CCOCC5
InChi:InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2
Synonyms:6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO-5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZOL-7-ONE
Definition date:2000-09-27
Last modified:2024-09-27
Identifier:6-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one
707
707
Name:N-(3-bromo-4-methoxybenzoyl)-beta-alanine
Formula:C11 H12 Br N O4
SMILES:O=C(O)CCNC(c1cc(c(OC)cc1)Br)=O
InChi:InChI=1S/C11H12BrNO4/c1-17-9-3-2-7(6-8(9)12)11(16)13-5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,13,16)(H,14,15)
Definition date:2015-09-11
Last modified:2024-09-27
Release date:2016-02-24
Identifier:N-(3-bromo-4-methoxybenzoyl)-beta-alanine
70I
70I
Name:1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one
Formula:C29 H28 Cl2 F N11 O2
SMILES:FC1CN(CCCC(=O)N2CCN(CC2)c3ncc4ncnc(Nc5cc(Cl)c(Oc6ccn7ncnc7c6)c(Cl)c5)c4n3)C1
InChi:InChI=1S/C29H28Cl2FN11O2/c30-21-10-19(11-22(31)27(21)45-20-3-5-43-24(12-20)35-17-37-43)38-28-26-23(34-16-36-28)13-33-29(39-26)42-8-6-41(7-9-42)25(44)2-1-4-40-14-18(32)15-40/h3,5,10-13,16-18H,1-2,4,6-9,14-15H2,(H,34,36,38)
Definition date:2021-08-03
Last modified:2024-09-27
Release date:2022-07-27
Identifier:1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one
716
716
Name:2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMIDE
Formula:C22 H27 Cl N6 O4 S
SMILES:O=C(c1nccs1)C(NC(=O)C(NC(=O)C(=O)c2cccc(Cl)c2)C(C)C)CCCNC(=[N@H])N
InChi:InChI=1S/C22H27ClN6O4S/c1-12(2)16(29-20(33)17(30)13-5-3-6-14(23)11-13)19(32)28-15(7-4-8-27-22(24)25)18(31)21-26-9-10-34-21/h3,5-6,9-12,15-16H,4,7-8H2,1-2H3,(H,28,32)(H,29,33)(H4,24,25,27)/t15-,16-/m0/s1
Definition date:2005-05-18
Last modified:2024-09-27
Identifier:N-[(1S)-1-{[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-2-(3-chlorophenyl)-2-oxoacetamide
71D
71D
Name:(2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanami de
Formula:C22 H25 Cl N6 O2
SMILES:c3nc(c1c(n(CCOC)c(c1c2ccc(Cl)cc2)CC(C#N)C(NC(C)C)=O)n3)N
InChi:InChI=1S/C22H25ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,12-13,15H,8-10H2,1-3H3,(H,28,30)(H2,25,26,27)/t15-/m1/s1
Synonyms:Rao-IV-151, bound form
Definition date:2016-08-10
Last modified:2024-09-27
Release date:2017-08-16
Identifier:(2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide

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数据于2024-10-16公开中

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