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JPP
JPP
Name:Piperacillin (Open Form)
Formula:C23 H29 N5 O7 S
SMILES:O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3
InChi:InChI=1S/C23H29N5O7S/c1-4-27-10-11-28(20(32)19(27)31)22(35)25-15(13-8-6-5-7-9-13)17(30)24-14(12-29)18-26-16(21(33)34)23(2,3)36-18/h5-9,12,14-16,18,26H,4,10-11H2,1-3H3,(H,24,30)(H,25,35)(H,33,34)/t14-,15-,16+,18-/m1/s1
Definition date:2013-07-18
Last modified:2024-09-27
Release date:2013-11-06
Identifier:(2R,4S)-2-[(1R)-1-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
JPT
JPT
Name:6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one
Formula:C11 H10 O4 S
SMILES:OCC1=CC(=O)C(=C(Cc2cscc2)O1)O
InChi:InChI=1S/C11H10O4S/c12-5-8-4-9(13)11(14)10(15-8)3-7-1-2-16-6-7/h1-2,4,6,12,14H,3,5H2
Definition date:2019-03-15
Last modified:2024-09-27
Release date:2020-01-22
Identifier:6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one
JPY
JPY
Name:N-(pyren-1-ylmethyl)acetamide
Formula:C19 H15 N O
SMILES:O=C(NCc4ccc2ccc1cccc3c1c2c4cc3)C
InChi:InChI=1S/C19H15NO/c1-12(21)20-11-16-8-7-15-6-5-13-3-2-4-14-9-10-17(16)19(15)18(13)14/h2-10H,11H2,1H3,(H,20,21)
Definition date:2015-01-13
Last modified:2024-09-27
Release date:2015-04-01
Identifier:N-(pyren-1-ylmethyl)acetamide
JQ0
JQ0
Name:methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate
Formula:C15 H24 N2 O3
SMILES:COC(=O)CN1[CH](CC(C)C)C=C[CH]2CCN[CH]2C1=O
InChi:InChI=1S/C15H24N2O3/c1-10(2)8-12-5-4-11-6-7-16-14(11)15(19)17(12)9-13(18)20-3/h4-5,10-12,14,16H,6-9H2,1-3H3/t11-,12-,14-/m0/s1
Definition date:2023-08-08
Last modified:2024-09-27
Release date:2023-08-16
Identifier:methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate
JQG
JQG
Name:(2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide
Formula:C17 H32 N4 O9 P
SMILES:CC(C)[CH](NC=O)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)=O
InChi:InChI=1S/C17H32N4O9P/c1-11(2)13(21-10-22)15(25)20-8-7-18-12(23)5-6-19-16(26)14(24)17(3,4)9-30-31(27,28)29/h10-11,13-14,24H,5-9H2,1-4H3,(H,18,23)(H,19,26)(H,20,25)(H,21,22)(H,27,28,29)/t13-,14-/m0/s1
Definition date:2018-09-13
Last modified:2024-09-27
Release date:2019-11-20
Identifier:(2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide
JQI
JQI
Name:[(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid
Formula:C31 H55 B N8 O6
SMILES:CC(C)C[CH](NC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc1cccc(CCC(=O)C(C)NC(N)=N)c1)B(O)O
InChi:InChI=1S/C31H55BN8O6/c1-20(2)17-27(32(45)46)40-30(44)25(12-5-7-16-34)39-29(43)24(11-4-6-15-33)38-28(42)19-23-10-8-9-22(18-23)13-14-26(41)21(3)37-31(35)36/h8-10,18,20-21,24-25,27,45-46H,4-7,11-17,19,33-34H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)(H4,35,36,37)/t21?,24-,25-,27-/m0/s1
Synonyms:(2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL
Definition date:2022-05-06
Last modified:2024-09-27
Release date:2022-06-22
Identifier:[(1~{R})-1-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid
JQO
JQO
Name:(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]butanamide
Formula:C17 H27 F N2 O4 S
SMILES:CC(C)C[CH](CO)NC(=O)[CH](N[S](=O)(=O)c1ccc(F)cc1)C(C)C
InChi:InChI=1S/C17H27FN2O4S/c1-11(2)9-14(10-21)19-17(22)16(12(3)4)20-25(23,24)15-7-5-13(18)6-8-15/h5-8,11-12,14,16,20-21H,9-10H2,1-4H3,(H,19,22)/t14-,16-/m0/s1
Definition date:2022-05-07
Last modified:2024-09-27
Release date:2023-05-17
Identifier:(2~{S})-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-~{N}-[(2~{S})-4-methyl-1-oxidanyl-pentan-2-yl]butanamide
JR7
JR7
Name:N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
Formula:C12 H11 Cl N2 O S
SMILES:C(C)C(=O)Nc1scc(n1)c2ccc(Cl)cc2
InChi:InChI=1S/C12H11ClN2OS/c1-2-11(16)15-12-14-10(7-17-12)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16)
Definition date:2018-09-18
Last modified:2024-09-27
Release date:2019-02-20
Identifier:N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
JRA
JRA
Name:3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:C33 H36 N4 O6
SMILES:C[CH]1[CH](C=C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
InChi:InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19-20,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-/t19-,20+/m1/s1
Definition date:2018-09-18
Last modified:2024-09-27
Release date:2018-12-19
Identifier:3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
JRD
JRD
Name:N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
Formula:C17 H17 N3 O2 S
SMILES:O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC
InChi:InChI=1S/C17H17N3O2S/c1-3-16(21)20(10-14-9-12(2)19-22-14)17-18-15(11-23-17)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3
Definition date:2018-09-18
Last modified:2024-09-27
Release date:2019-02-20
Identifier:N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
JRM
JRM
Name:methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate
Formula:C15 H16 N2 O3 S
SMILES:n1c(N(CC(=O)OC)C(CC)=O)scc1c2ccccc2
InChi:InChI=1S/C15H16N2O3S/c1-3-13(18)17(9-14(19)20-2)15-16-12(10-21-15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
Definition date:2018-09-18
Last modified:2024-09-27
Release date:2019-02-20
Identifier:methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate
JS0
JS0
Name:[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol
Formula:C20 H25 N3 O2
SMILES:OCc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
InChi:InChI=1S/C20H25N3O2/c1-2-9-22-11-13-23(14-12-22)10-4-15-25-19-6-3-5-17-7-8-18(16-24)21-20(17)19/h1,3,5-8,24H,4,9-16H2
Synonyms:8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde
Definition date:2022-05-09
Last modified:2024-09-27
Release date:2023-02-01
Identifier:[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol
JT0
JT0
Name:2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
Formula:C16 H19 Cl N2 O3 S
SMILES:C(=O)(CCl)N(CCCOC)c2scc(c1ccc(cc1)OC)n2
InChi:InChI=1S/C16H19ClN2O3S/c1-21-9-3-8-19(15(20)10-17)16-18-14(11-23-16)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3
Definition date:2019-07-10
Last modified:2024-09-27
Release date:2020-01-08
Identifier:2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
JT2
JT2
Name:4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide
Formula:C13 H18 N4 S2
SMILES:C[CH](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N
InChi:InChI=1S/C13H18N4S2/c1-7(5-14)17-10-2-8(6-18)3-11-9(10)4-12(19-11)13(15)16/h2-4,7,17-18H,5-6,14H2,1H3,(H3,15,16)/t7-/m0/s1
Definition date:2019-03-26
Last modified:2024-09-27
Release date:2020-06-17
Identifier:4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide
JT7
JT7
Name:N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
Formula:C19 H30 B Cl N2 O5
SMILES:Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=O)ccc(OC)c1
InChi:InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
Definition date:2017-11-01
Last modified:2024-09-27
Release date:2019-06-26
Identifier:N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
JUG
JUG
Name:5-hydroxynaphthalene-1,4-dione
Formula:C10 H6 O3
SMILES:O=C2c1c(c(O)ccc1)C(=O)C=C2
InChi:InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
Synonyms:Juglone
Definition date:2007-11-01
Last modified:2024-09-27
Identifier:5-hydroxynaphthalene-1,4-dione
JUU
JUU
Name:[(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-phenyl-butyl]-(phenylmethyl)carbamic acid
Formula:C18 H22 N2 O3
SMILES:N[CH](Cc1ccccc1)[CH](O)CN(Cc2ccccc2)C(O)=O
InChi:InChI=1S/C18H22N2O3/c19-16(11-14-7-3-1-4-8-14)17(21)13-20(18(22)23)12-15-9-5-2-6-10-15/h1-10,16-17,21H,11-13,19H2,(H,22,23)/t16-,17+/m0/s1
Definition date:2023-08-09
Last modified:2024-09-27
Release date:2024-01-31
Identifier:[(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-phenyl-butyl]-(phenylmethyl)carbamic acid
JVP
JVP
Name:5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
Formula:C22 H20 F2 N6 O2
SMILES:c3cc(c1nn(c(c1C(=O)N)N)C2CCCN(C#N)C2)ccc3Oc4ccc(cc4F)F
InChi:InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1
Definition date:2018-10-04
Last modified:2024-09-27
Release date:2019-01-30
Identifier:5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
JVX
JVX
Name:N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide
Formula:C23 H30 Cl N3 O2
SMILES:CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)C(=O)NC(C)(C)C
InChi:InChI=1S/C23H30ClN3O2/c1-22(2,3)17-9-11-18(12-10-17)27(19(28)14-24)20(16-8-7-13-25-15-16)21(29)26-23(4,5)6/h7-13,15,20H,14H2,1-6H3,(H,26,29)/t20-/m1/s1
Definition date:2023-08-09
Last modified:2024-09-27
Release date:2024-01-24
Identifier:N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide
JW1
JW1
Name:{3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid
Formula:C11 H16 B N O4
SMILES:c1ccc(B(O)O)cc1NC(=O)OC(C)(C)C
InChi:InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
Definition date:2016-09-28
Last modified:2024-09-27
Release date:2017-01-11
Identifier:{3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid
JW3
JW3
Name:(3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid
Formula:C12 H12 B N O4
SMILES:O=C(c1cc(B(O)O)ccc1)NCc2occc2
InChi:InChI=1S/C12H12BNO4/c15-12(14-8-11-5-2-6-18-11)9-3-1-4-10(7-9)13(16)17/h1-7,16-17H,8H2,(H,14,15)
Definition date:2016-09-28
Last modified:2024-09-27
Release date:2017-01-11
Identifier:(3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid
JW8
JW8
Name:{4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid
Formula:C9 H12 B N O4 S
SMILES:c1(ccc(B(O)O)cc1)S(=O)(N2CCC2)=O
InChi:InChI=1S/C9H12BNO4S/c12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h2-5,12-13H,1,6-7H2
Definition date:2016-09-28
Last modified:2024-09-27
Release date:2017-01-11
Identifier:{4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid
JWG
JWG
Name:4-(3-hydroxy-3-oxopropylamino)-4-oxidanylidene-butanoic acid
Formula:C7 H11 N O5
SMILES:OC(=O)CCNC(=O)CCC(O)=O
InChi:InChI=1S/C7H11NO5/c9-5(1-2-6(10)11)8-4-3-7(12)13/h1-4H2,(H,8,9)(H,10,11)(H,12,13)
Definition date:2022-05-13
Last modified:2024-09-27
Release date:2023-01-18
Identifier:4-(3-hydroxy-3-oxopropylamino)-4-oxidanylidene-butanoic acid
JWI
JWI
Name:N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide
Formula:C26 H35 N3 O3
SMILES:CC(C)(C)c1ccc(cc1)N(C(=O)CCO)C(c1cccnc1)C(=O)NC1CCCCC1
InChi:InChI=1S/C26H35N3O3/c1-26(2,3)20-11-13-22(14-12-20)29(23(31)15-17-30)24(19-8-7-16-27-18-19)25(32)28-21-9-5-4-6-10-21/h7-8,11-14,16,18,21,24,30H,4-6,9-10,15,17H2,1-3H3,(H,28,32)/t24-/m1/s1
Definition date:2023-08-09
Last modified:2024-09-27
Release date:2024-01-24
Identifier:N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide
JWL
JWL
Name:6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide
Formula:C19 H27 N5 O4
SMILES:C[CH](O)[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N-])C=O
InChi:InChI=1S/C19H27N5O4/c1-14(26)17(13-25)23-19(28)16(12-15-8-4-2-5-9-15)22-18(27)10-6-3-7-11-21-24-20/h2,4-5,8-9,13-14,16-17,26H,3,6-7,10-12H2,1H3,(H,22,27)(H,23,28)/t14-,16-,17-/m1/s1
Synonyms:Beta-lactone antibacterial agent (open form)
Definition date:2022-05-13
Last modified:2024-09-27
Release date:2022-11-02
Identifier:6-azido-~{N}-[(2~{R})-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide

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